
 PACAP 1-27

446450  0  0  0  0  0  0  0  0999 V2000
   26.0506  -36.2422   -4.2389 C   0  0  0  0  0
   25.3177  -35.6735   -3.0316 C   0  0  0  0  0
   24.0454  -36.4573   -2.6351 C   0  0  0  0  0
   24.3809  -37.9220   -2.3043 C   0  0  0  0  0
   23.3394  -35.7937   -1.4294 C   0  0  0  0  0
   23.1317  -34.2667   -1.5307 C   0  0  0  0  0
   23.9006  -33.5319   -0.8919 O   0  0  0  0  0
   22.2269  -33.6204   -2.2969 N   0  0  0  0  0
   21.2002  -33.9326   -3.3065 C   0  0  0  0  0
   21.6934  -34.6877   -4.5495 C   0  0  0  0  0
   20.7760  -34.4696   -5.7375 C   0  0  0  0  0
   20.8966  -33.3211   -6.5309 C   0  0  0  0  0
   20.0143  -33.0984   -7.5899 C   0  0  0  0  0
   19.0025  -34.0173   -7.8627 C   0  0  0  0  0
   18.8736  -35.1622   -7.0798 C   0  0  0  0  0
   19.7559  -35.3889   -6.0228 C   0  0  0  0  0
   19.9534  -34.6179   -2.7317 C   0  0  0  0  0
   19.9597  -35.8349   -2.5148 O   0  0  0  0  0
   18.8075  -33.9400   -2.4539 N   0  0  0  0  0
   18.5406  -32.4962   -2.2933 C   0  0  0  0  0
   19.3100  -31.8764   -1.1021 C   0  0  0  0  0
   18.7373  -30.5229   -0.6855 C   0  0  0  0  0
   19.2524  -32.7473    0.0386 O   0  0  0  0  0
   18.7649  -31.7075   -3.5975 C   0  0  0  0  0
   19.7324  -30.9490   -3.7252 O   0  0  0  0  0
   17.9658  -31.8585   -4.6895 N   0  0  0  0  0
   16.5703  -32.3189   -4.8364 C   0  0  0  0  0
   16.2860  -33.7215   -4.3193 C   0  0  0  0  0
   15.0067  -34.2119   -4.9255 C   0  0  0  0  0
   13.9108  -34.1994   -4.3915 O   0  0  0  0  0
   15.1616  -34.6440   -6.1906 O   0  0  0  0  0
   15.6967  -31.2644   -4.1415 C   0  0  0  0  0
   15.5836  -31.2520   -2.9099 O   0  0  0  0  0
   15.1491  -30.2181   -4.8099 N   0  0  0  0  0
   15.0030  -29.8696   -6.2318 C   0  0  0  0  0
   16.2842  -29.7456   -7.0666 C   0  0  0  0  0
   16.9568  -28.5196   -6.7798 O   0  0  0  0  0
   13.9789  -30.7577   -6.9506 C   0  0  0  0  0
   13.9706  -31.9819   -6.7995 O   0  0  0  0  0
   13.1035  -30.2253   -7.8514 N   0  0  0  0  0
   12.6933  -28.8385   -8.1142 C   0  0  0  0  0
   12.0759  -28.1125   -6.9029 C   0  0  0  0  0
   11.2728  -26.9076   -7.3497 C   0  0  0  0  0
    9.9912  -27.0688   -7.8988 C   0  0  0  0  0
    9.2941  -25.9677   -8.3980 C   0  0  0  0  0
    9.8732  -24.7064   -8.3483 C   0  0  0  0  0
   11.1241  -24.5213   -7.7714 C   0  0  0  0  0
   11.8279  -25.6220   -7.2806 C   0  0  0  0  0
    9.1810  -23.6639   -8.8894 O   0  0  0  0  0
   13.8179  -28.0253   -8.7900 C   0  0  0  0  0
   14.6604  -27.4117   -8.1260 O   0  0  0  0  0
   13.9443  -27.9944  -10.1504 N   0  0  0  0  0
   13.5783  -29.0144  -11.1549 C   0  0  0  0  0
   14.5153  -30.2308  -11.0818 C   0  0  0  0  0
   15.8692  -29.8283  -11.3128 O   0  0  0  0  0
   12.1108  -29.4528  -11.1236 C   0  0  0  0  0
   11.7903  -30.5749  -10.7155 O   0  0  0  0  0
   11.0940  -28.6001  -11.4253 N   0  0  0  0  0
   11.0461  -27.3762  -12.2429 C   0  0  0  0  0
   11.9905  -26.2486  -11.8090 C   0  0  0  0  0
   11.4744  -24.8829  -12.2804 C   0  0  0  0  0
   12.4744  -23.7620  -11.9953 C   0  0  0  0  0
   11.8412  -22.4631  -12.1878 N   0  0  0  0  0
   11.0354  -21.8894  -11.2661 C   0  0  0  0  0
   11.0811  -22.0291   -9.9904 N   0  0  0  0  0
   10.1036  -21.0958  -11.8213 N   0  0  0  0  0
   11.2682  -27.8157  -13.7016 C   0  0  0  0  0
   12.4110  -27.9254  -14.1613 O   0  0  0  0  0
   10.2492  -28.2632  -14.4857 N   0  0  0  0  0
    8.7792  -28.1728  -14.3753 C   0  0  0  0  0
    8.1763  -28.7587  -13.0898 C   0  0  0  0  0
    6.6859  -28.9927  -13.1704 C   0  0  0  0  0
    6.1794  -30.1826  -13.7113 C   0  0  0  0  0
    4.8015  -30.3890  -13.7987 C   0  0  0  0  0
    3.9306  -29.4041  -13.3464 C   0  0  0  0  0
    4.4137  -28.2243  -12.7965 C   0  0  0  0  0
    5.7902  -28.0153  -12.7110 C   0  0  0  0  0
    2.5797  -29.5542  -13.4442 O   0  0  0  0  0
    8.3699  -26.7074  -14.5941 C   0  0  0  0  0
    8.6783  -25.8375  -13.7733 O   0  0  0  0  0
    7.7212  -26.2980  -15.7163 N   0  0  0  0  0
    7.4074  -26.9763  -16.9832 C   0  0  0  0  0
    8.6828  -27.3746  -17.7447 C   0  0  0  0  0
    8.3971  -27.6461  -19.2270 C   0  0  0  0  0
    9.6506  -28.1264  -19.9568 C   0  0  0  0  0
    9.3613  -28.3893  -21.3534 N   0  0  0  0  0
    9.2107  -27.4398  -22.3014 C   0  0  0  0  0
    9.5361  -26.2029  -22.2589 N   0  0  0  0  0
    8.6535  -27.9395  -23.4199 N   0  0  0  0  0
    6.4438  -28.1597  -16.7644 C   0  0  0  0  0
    6.8378  -29.3274  -16.8633 O   0  0  0  0  0
    5.1508  -27.9712  -16.3900 N   0  0  0  0  0
    4.2403  -26.8313  -16.5612 C   0  0  0  0  0
    4.6775  -25.5360  -15.8693 C   0  0  0  0  0
    3.4868  -24.5989  -15.6291 C   0  0  0  0  0
    3.9213  -23.3106  -14.9276 C   0  0  0  0  0
    2.7235  -22.4004  -14.6603 C   0  0  0  0  0
    3.1576  -21.1731  -14.0027 N   0  0  0  0  0
    4.0222  -26.6705  -18.0759 C   0  0  0  0  0
    4.7705  -25.9600  -18.7558 O   0  0  0  0  0
    3.1188  -27.4302  -18.7579 N   0  0  0  0  0
    1.9090  -28.1365  -18.3159 C   0  0  0  0  0
    2.1153  -29.2272  -17.2579 C   0  0  0  0  0
    0.9973  -30.2741  -17.3111 C   0  0  0  0  0
    1.1423  -31.3350  -16.2428 C   0  0  0  0  0
    1.9396  -31.2871  -15.3127 O   0  0  0  0  0
    0.2683  -32.3736  -16.3656 N   0  0  0  0  0
    0.8960  -27.0593  -17.8892 C   0  0  0  0  0
    0.9884  -26.4927  -16.7959 O   0  0  0  0  0
   -0.0562  -26.5905  -18.7407 N   0  0  0  0  0
   -0.5509  -27.0830  -20.0348 C   0  0  0  0  0
    0.4937  -27.0707  -21.1575 C   0  0  0  0  0
   -0.1893  -27.1185  -22.5272 C   0  0  0  0  0
    1.0604  -27.0224  -23.8466 S   0  0  0  0  0
   -0.0594  -26.9721  -25.2670 C   0  0  0  0  0
   -1.1994  -28.4550  -19.7897 C   0  0  0  0  0
   -0.5789  -29.5072  -19.9699 O   0  0  0  0  0
   -2.4257  -28.5623  -19.2040 N   0  0  0  0  0
   -3.5708  -27.6405  -19.2045 C   0  0  0  0  0
   -3.3473  -26.2850  -18.5504 C   0  0  0  0  0
   -4.0996  -27.5235  -20.6450 C   0  0  0  0  0
   -3.3207  -27.3876  -21.5951 O   0  0  0  0  0
   -5.4249  -27.4903  -20.9329 N   0  0  0  0  0
   -6.6262  -27.8474  -20.1664 C   0  0  0  0  0
   -6.8811  -29.3695  -20.0063 C   0  0  0  0  0
   -5.8657  -30.1643  -19.1923 C   0  0  0  0  0
   -8.2888  -29.6262  -19.4476 C   0  0  0  0  0
   -6.7921  -26.9780  -18.9032 C   0  0  0  0  0
   -6.3756  -27.3450  -17.8021 O   0  0  0  0  0
   -7.3141  -25.7169  -18.9790 N   0  0  0  0  0
   -8.1213  -25.0818  -20.0338 C   0  0  0  0  0
   -7.3345  -24.7497  -21.3083 C   0  0  0  0  0
   -8.0687  -23.7018  -22.1569 C   0  0  0  0  0
   -7.3011  -23.3792  -23.4401 C   0  0  0  0  0
   -8.0661  -22.3722  -24.2980 C   0  0  0  0  0
   -7.3218  -22.0797  -25.5167 N   0  0  0  0  0
   -9.3564  -25.9664  -20.2731 C   0  0  0  0  0
   -9.5482  -26.5626  -21.3356 O   0  0  0  0  0
  -10.2072  -26.2590  -19.2430 N   0  0  0  0  0
  -10.9145  -25.2869  -18.3936 C   0  0  0  0  0
  -10.0597  -24.3763  -17.5038 C   0  0  0  0  0
  -10.8979  -23.7450  -16.3817 C   0  0  0  0  0
  -10.0723  -22.7817  -15.5268 C   0  0  0  0  0
  -10.9333  -22.1448  -14.4360 C   0  0  0  0  0
  -10.1373  -21.2194  -13.6396 N   0  0  0  0  0
  -11.8292  -24.4986  -19.3488 C   0  0  0  0  0
  -11.4050  -23.5061  -19.9499 O   0  0  0  0  0
  -13.0636  -24.9604  -19.6985 N   0  0  0  0  0
  -13.9479  -25.9780  -19.0982 C   0  0  0  0  0
  -13.3831  -27.4070  -19.0677 C   0  0  0  0  0
  -14.4385  -28.4700  -18.8533 C   0  0  0  0  0
  -15.3102  -28.8283  -19.8910 C   0  0  0  0  0
  -16.2941  -29.7966  -19.6852 C   0  0  0  0  0
  -16.4037  -30.4156  -18.4468 C   0  0  0  0  0
  -15.5408  -30.0866  -17.4080 C   0  0  0  0  0
  -14.5590  -29.1136  -17.6127 C   0  0  0  0  0
  -17.3892  -31.3424  -18.2846 O   0  0  0  0  0
  -14.3479  -25.4548  -17.7095 C   0  0  0  0  0
  -13.5755  -25.5233  -16.7489 O   0  0  0  0  0
  -15.5140  -24.7858  -17.5116 N   0  0  0  0  0
  -16.6737  -24.5763  -18.3779 C   0  0  0  0  0
  -16.3369  -23.6175  -19.5378 C   0  0  0  0  0
  -17.5624  -22.8788  -20.1144 C   0  0  0  0  0
  -18.0321  -21.7558  -19.1872 C   0  0  0  0  0
  -17.2184  -22.2952  -21.4883 C   0  0  0  0  0
  -17.2641  -25.9242  -18.8501 C   0  0  0  0  0
  -17.3991  -26.1694  -20.0541 O   0  0  0  0  0
  -17.6725  -26.8944  -17.9907 N   0  0  0  0  0
  -17.9286  -26.9450  -16.5508 C   0  0  0  0  0
  -16.7667  -26.6766  -15.6056 C   0  0  0  0  0
  -19.1360  -26.0749  -16.2042 C   0  0  0  0  0
  -18.9991  -24.8905  -15.8822 O   0  0  0  0  0
  -20.4002  -26.5522  -16.2898 N   0  0  0  0  0
  -21.0275  -27.7157  -16.9373 C   0  0  0  0  0
  -20.3679  -29.0715  -16.7094 C   0  0  0  0  0
  -22.4615  -27.7402  -16.3738 C   0  0  0  0  0
  -23.0021  -28.7526  -15.9281 O   0  0  0  0  0
  -23.1512  -26.5571  -16.2548 N   0  0  0  0  0
  -23.7787  -25.8155  -17.3735 C   0  0  0  0  0
  -22.8520  -25.0392  -18.3476 C   0  0  0  0  0
  -22.1491  -25.8151  -19.4658 C   0  0  0  0  0
  -23.6460  -23.8844  -18.9874 C   0  0  0  0  0
  -24.8636  -26.7147  -18.0097 C   0  0  0  0  0
  -24.6051  -27.4936  -18.9307 O   0  0  0  0  0
  -26.1200  -26.8031  -17.4854 N   0  0  0  0  0
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  -26.2870  -25.9329  -15.0980 C   0  0  0  0  0
  -27.2274  -25.3151  -14.0375 C   0  0  0  0  0
  -28.5243  -26.1037  -13.8568 C   0  0  0  0  0
  -26.4949  -25.2176  -12.6952 C   0  0  0  0  0
  -27.1568  -24.6145  -17.1211 C   0  0  0  0  0
  -26.4411  -23.6344  -16.9442 O   0  0  0  0  0
  -28.2157  -24.5556  -17.9820 N   0  0  0  0  0
   22.0990  -36.4621   -1.0515 N   0  0  0  0  0
   21.6905  -36.8013    0.2076 C   0  0  0  0  0
   20.5219  -37.1474    0.3903 O   0  0  0  0  0
   22.7334  -36.8685    1.3325 C   0  0  0  0  0
   22.1012  -37.0928    2.6219 N   0  0  0  0  0
   21.5065  -38.1806    3.1632 C   0  0  0  0  0
   20.8426  -37.9576    4.1880 O   0  0  0  0  0
   21.7275  -39.6536    2.7376 C   0  0  0  0  0
   22.2520  -39.9702    1.3451 C   0  0  0  0  0
   22.1124  -41.4240    0.9790 C   0  0  0  0  0
   22.9165  -42.0601    0.3177 O   0  0  0  0  0
   20.9604  -41.9793    1.3943 O   0  0  0  0  0
   22.5947  -40.2402    3.7730 N   0  0  0  0  0
   22.2600  -40.8543    4.9469 C   0  0  0  0  0
   23.1254  -40.8583    5.8285 O   0  0  0  0  0
   20.8860  -41.5114    5.1955 C   0  0  0  0  0
   19.7709  -40.4955    5.4470 C   0  0  0  0  0
   18.6873  -41.1346    6.1334 O   0  0  0  0  0
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   20.5547  -44.3489    2.9833 O   0  0  0  0  0
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M  END

>  <Chemical Name>
PACAP 1-27

>  <PubChem CID>
71773120

>  <Formula>
C142H224N40O39S

>  <Molecular Weight>
3147.655000

>  <IUPAC Name>
(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
-10.3

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
47

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC5=CNC=N5)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC=N5)N

>  <InChI Std. ID>
InChI=1S/C142H224N40O39S/c1-16-75(10)113(179-108(191)66-156-120(201)102(63-109(192)193)173-135(216)104(67-183)176-119(200)88(146)62-84-65-153-70-157-84)139(220)174-101(58-80-28-18-17-19-29-80)133(214)182-114(79(14)186)140(221)175-103(64-110(194)195)132(213)178-106(69-185)136(217)172-100(61-83-39-45-87(189)46-40-83)131(212)177-105(68-184)134(215)164-93(34-27-54-155-142(151)152)126(207)170-98(59-81-35-41-85(187)42-36-81)129(210)163-92(33-26-53-154-141(149)150)124(205)161-89(30-20-23-50-143)122(203)165-94(47-48-107(147)190)127(208)166-95(49-55-222-15)121(202)159-78(13)118(199)180-111(73(6)7)137(218)167-91(32-22-25-52-145)123(204)162-90(31-21-24-51-144)125(206)171-99(60-82-37-43-86(188)44-38-82)130(211)169-97(57-72(4)5)128(209)160-76(11)116(197)158-77(12)117(198)181-112(74(8)9)138(219)168-96(115(148)196)56-71(2)3/h17-19,28-29,35-46,65,70-79,88-106,111-114,183-189H,16,20-27,30-34,47-64,66-69,143-146H2,1-15H3,(H2,147,190)(H2,148,196)(H,153,157)(H,156,201)(H,158,197)(H,159,202)(H,160,209)(H,161,205)(H,162,204)(H,163,210)(H,164,215)(H,165,203)(H,166,208)(H,167,218)(H,168,219)(H,169,211)(H,170,207)(H,171,206)(H,172,217)(H,173,216)(H,174,220)(H,175,221)(H,176,200)(H,177,212)(H,178,213)(H,179,191)(H,180,199)(H,181,198)(H,182,214)(H,192,193)(H,194,195)(H4,149,150,154)(H4,151,152,155)/t75-,76-,77-,78-,79+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1

>  <InChI Key>
RZGBUJXSKLDAFE-QYHUGZLJSA-N

