
 NEUROKININ A

159160  0  0  0  0  0  0  0  0999 V2000
   14.5706   -2.9043    2.9518 C   0  0  0  0  0
   15.7315   -1.9229    3.1563 C   0  0  0  0  0
   15.5820   -0.7668    2.1673 C   0  0  0  0  0
   15.7632   -1.4817    4.6391 C   0  0  0  0  0
   16.9335   -0.5801    5.0851 C   0  0  0  0  0
   18.2931   -1.2975    4.8963 C   0  0  0  0  0
   18.4337   -2.5123    5.0058 O   0  0  0  0  0
   19.3654   -0.4419    4.6957 N   0  0  0  0  0
   20.7311   -0.9786    4.6529 C   0  0  0  0  0
   21.5889   -0.1317    3.7023 C   0  0  0  0  0
   23.0417   -0.5797    3.5204 C   0  0  0  0  0
   23.1789   -2.2830    2.8904 S   0  0  0  0  0
   24.9831   -2.4062    2.8187 C   0  0  0  0  0
   21.2869   -0.9325    6.0862 C   0  0  0  0  0
   20.9668   -0.0694    6.9004 O   0  0  0  0  0
   22.2396   -1.8627    6.3876 N   0  0  0  0  0
   16.9349    0.7422    4.4540 N   0  0  0  0  0
   15.9265    1.6591    4.6547 C   0  0  0  0  0
   15.0151    1.5051    5.4650 O   0  0  0  0  0
   16.0363    2.9085    3.7771 C   0  0  0  0  0
   14.8024    3.6692    3.8300 N   0  0  0  0  0
   14.7123    4.9322    3.3049 C   0  0  0  0  0
   15.6386    5.4734    2.7025 O   0  0  0  0  0
   13.3713    5.6593    3.5735 C   0  0  0  0  0
   13.1669    5.8844    5.0970 C   0  0  0  0  0
   14.2763    6.7300    5.7332 C   0  0  0  0  0
   11.8012    6.4951    5.4197 C   0  0  0  0  0
   13.3506    6.9114    2.8072 N   0  0  0  0  0
   12.2364    7.3321    2.1072 C   0  0  0  0  0
   11.1807    6.7010    2.1294 O   0  0  0  0  0
   12.2986    8.7841    1.5769 C   0  0  0  0  0
   12.0212    9.6735    2.8092 C   0  0  0  0  0
   11.8825   11.1474    2.5203 C   0  0  0  0  0
   10.6515   11.6765    2.1095 C   0  0  0  0  0
   10.5098   13.0480    1.8945 C   0  0  0  0  0
   11.5976   13.9001    2.0758 C   0  0  0  0  0
   12.8278   13.3827    2.4747 C   0  0  0  0  0
   12.9699   12.0134    2.7006 C   0  0  0  0  0
   13.5761    9.1231    0.9230 N   0  0  0  0  0
   13.7346    8.9659   -0.4440 C   0  0  0  0  0
   12.9148    8.3719   -1.1440 O   0  0  0  0  0
   14.9949    9.6176   -1.0625 C   0  0  0  0  0
   16.2667    9.0074   -0.4492 C   0  0  0  0  0
   17.4520    9.7475   -0.7466 O   0  0  0  0  0
   14.9651    9.4691   -2.5365 N   0  0  0  0  0
   15.7040   10.2722   -3.3706 C   0  0  0  0  0
   16.5140   11.0744   -2.8992 O   0  0  0  0  0
   15.6284    9.9920   -4.8913 C   0  0  0  0  0
   15.6208   11.3515   -5.5996 C   0  0  0  0  0
   15.4055   11.2812   -7.0799 C   0  0  0  0  0
   16.1929   11.6482   -7.9422 O   0  0  0  0  0
   14.1902   10.8058   -7.4118 O   0  0  0  0  0
   16.8197    9.1901   -5.2081 N   0  0  0  0  0
   17.0307    8.5765   -6.4205 C   0  0  0  0  0
   16.2262    8.6335   -7.3524 O   0  0  0  0  0
   18.3570    7.7947   -6.5454 C   0  0  0  0  0
   18.1013    6.3669   -6.0113 C   0  0  0  0  0
   19.2366    5.3758   -6.2483 C   0  0  0  0  0
   17.8521    6.4332   -4.5945 O   0  0  0  0  0
   18.7290    7.8734   -7.9586 N   0  0  0  0  0
   20.0270    7.7552   -8.4082 C   0  0  0  0  0
   20.9458    7.4102   -7.6694 O   0  0  0  0  0
   20.1987    7.9207   -9.9368 C   0  0  0  0  0
   19.5061    6.7513  -10.6535 C   0  0  0  0  0
   19.6977    6.7842  -12.1730 C   0  0  0  0  0
   18.9983    5.5930  -12.8379 C   0  0  0  0  0
   19.1226    5.5975  -14.3621 C   0  0  0  0  0
   18.4572    6.7524  -14.9536 N   0  0  0  0  0
   19.6460    9.2073  -10.3517 N   0  0  0  0  0
   20.4329   10.3435  -10.3842 C   0  0  0  0  0
   21.5964   10.3674   -9.9979 O   0  0  0  0  0
   19.6901   11.5805  -10.9365 C   0  0  0  0  0
   20.6406   12.7913  -11.0035 C   0  0  0  0  0
   20.0120   14.0685  -11.4671 C   0  0  0  0  0
   20.5528   15.1418  -12.1456 C   0  0  0  0  0
   19.6102   16.1098  -12.3672 N   0  0  0  0  0
   18.5114   15.6573  -11.8116 C   0  0  0  0  0
   18.7084   14.4362  -11.2315 N   0  0  0  0  0
   19.0805   11.2273  -12.2457 N   0  0  0  0  0
   14.6927   -3.7897    3.5843 H   0  0  0  0  0
   14.5230   -3.2438    1.9117 H   0  0  0  0  0
   13.6102   -2.4386    3.1995 H   0  0  0  0  0
   16.6586   -2.4569    2.9168 H   0  0  0  0  0
   14.7619   -0.0995    2.4530 H   0  0  0  0  0
   15.3743   -1.1382    1.1578 H   0  0  0  0  0
   16.5025   -0.1827    2.0956 H   0  0  0  0  0
   15.7911   -2.3900    5.2572 H   0  0  0  0  0
   14.8124   -0.9914    4.8811 H   0  0  0  0  0
   16.8296   -0.4047    6.1643 H   0  0  0  0  0
   19.2698    0.4612    5.1520 H   0  0  0  0  0
   20.6849   -2.0197    4.3183 H   0  0  0  0  0
   21.6040    0.9066    4.0616 H   0  0  0  0  0
   21.1004   -0.0959    2.7189 H   0  0  0  0  0
   23.5912   -0.4981    4.4629 H   0  0  0  0  0
   23.5262    0.0891    2.8007 H   0  0  0  0  0
   25.2606   -3.3860    2.4210 H   0  0  0  0  0
   25.4090   -2.3046    3.8203 H   0  0  0  0  0
   25.3938   -1.6351    2.1621 H   0  0  0  0  0
   22.3691   -2.6882    5.8136 H   0  0  0  0  0
   22.5644   -1.8981    7.3453 H   0  0  0  0  0
   17.5887    0.8847    3.6932 H   0  0  0  0  0
   16.2191    2.6247    2.7364 H   0  0  0  0  0
   16.8583    3.5324    4.1401 H   0  0  0  0  0
   14.0337    3.2563    4.3506 H   0  0  0  0  0
   12.5755    5.0067    3.1962 H   0  0  0  0  0
   13.1928    4.9054    5.5933 H   0  0  0  0  0
   14.3133    7.7369    5.3059 H   0  0  0  0  0
   15.2583    6.2644    5.5992 H   0  0  0  0  0
   14.1126    6.8287    6.8119 H   0  0  0  0  0
   11.7074    7.5118    5.0276 H   0  0  0  0  0
   11.6513    6.5472    6.5041 H   0  0  0  0  0
   10.9925    5.8860    5.0035 H   0  0  0  0  0
   14.2467    7.3395    2.6009 H   0  0  0  0  0
   11.4967    8.8989    0.8373 H   0  0  0  0  0
   12.8113    9.5366    3.5603 H   0  0  0  0  0
   11.0996    9.3366    3.3050 H   0  0  0  0  0
    9.7871   11.0282    1.9772 H   0  0  0  0  0
    9.5463   13.4544    1.5955 H   0  0  0  0  0
   11.4834   14.9694    1.9156 H   0  0  0  0  0
   13.6732   14.0495    2.6253 H   0  0  0  0  0
   13.9300   11.6359    3.0430 H   0  0  0  0  0
   14.1867    9.7684    1.4080 H   0  0  0  0  0
   14.9578   10.6941   -0.8510 H   0  0  0  0  0
   16.4097    7.9774   -0.7897 H   0  0  0  0  0
   16.2000    8.9824    0.6443 H   0  0  0  0  0
   17.2796   10.3153   -1.5286 H   0  0  0  0  0
   14.2854    8.8107   -2.9117 H   0  0  0  0  0
   14.7379    9.4019   -5.1322 H   0  0  0  0  0
   16.5650   11.8851   -5.4308 H   0  0  0  0  0
   14.8283   11.9932   -5.1908 H   0  0  0  0  0
   14.2388   10.7005   -8.3859 H   0  0  0  0  0
   17.4164    8.9000   -4.4357 H   0  0  0  0  0
   19.1259    8.3019   -5.9503 H   0  0  0  0  0
   17.1926    5.9603   -6.4718 H   0  0  0  0  0
   19.4179    5.2058   -7.3129 H   0  0  0  0  0
   18.9962    4.4099   -5.7903 H   0  0  0  0  0
   20.1626    5.7193   -5.7745 H   0  0  0  0  0
   18.6715    6.1873   -4.1277 H   0  0  0  0  0
   18.0376    8.2719   -8.5886 H   0  0  0  0  0
   21.2735    7.9073  -10.1524 H   0  0  0  0  0
   18.4311    6.7548  -10.4321 H   0  0  0  0  0
   19.9007    5.8061  -10.2586 H   0  0  0  0  0
   20.7675    6.7647  -12.4126 H   0  0  0  0  0
   19.2927    7.7199  -12.5737 H   0  0  0  0  0
   17.9376    5.5815  -12.5561 H   0  0  0  0  0
   19.4346    4.6619  -12.4556 H   0  0  0  0  0
   18.6733    4.6828  -14.7638 H   0  0  0  0  0
   20.1786    5.6004  -14.6519 H   0  0  0  0  0
   17.4623    6.7265  -14.7330 H   0  0  0  0  0
   18.5237    6.6965  -15.9695 H   0  0  0  0  0
   18.7782    9.2576  -10.8789 H   0  0  0  0  0
   18.8759   11.7938  -10.2332 H   0  0  0  0  0
   21.4862   12.5562  -11.6646 H   0  0  0  0  0
   21.0718   12.9702  -10.0096 H   0  0  0  0  0
   21.5738   15.2664  -12.4855 H   0  0  0  0  0
   17.5557   16.1636  -11.7922 H   0  0  0  0  0
   18.0057   13.9041  -10.7348 H   0  0  0  0  0
   19.8321   10.9313  -12.8750 H   0  0  0  0  0
   18.7232   12.0800  -12.6816 H   0  0  0  0  0
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M  END

>  <Chemical Name>
NEUROKININ A

>  <PubChem CID>
5311311

>  <Formula>
C50H80N14O14S

>  <Molecular Weight>
1133.334000

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

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CN=CN2)N)O

>  <InChI Std. ID>
InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1

>  <InChI Key>
HEAUFJZALFKPBA-JPQUDPSNSA-N

