
 urotensin-related peptide

141145  0  0  0  0  0  0  0  0999 V2000
    4.6301    9.0166   -4.1277 C   0  0  0  0  0
    4.0749    8.2354   -2.9331 C   0  0  0  0  0
    4.2612    6.7314   -3.1602 C   0  0  0  0  0
    4.6838    8.7354   -1.6022 C   0  0  0  0  0
    3.9534    8.0816   -0.4193 C   0  0  0  0  0
    2.7697    8.2019   -0.1494 O   0  0  0  0  0
    4.7207    7.2223    0.2866 O   0  0  0  0  0
    6.1339    8.5180   -1.5418 N   0  0  0  0  0
    6.9361    9.3797   -0.8214 C   0  0  0  0  0
    6.4944   10.3843   -0.2651 O   0  0  0  0  0
    8.4278    8.9953   -0.7646 C   0  0  0  0  0
    8.7173    8.0448    0.4049 C   0  0  0  0  0
    8.1138    6.3450    0.0750 S   0  0  0  0  0
    7.8111    5.5789    1.9590 S   0  0  0  0  0
    9.2649    4.4965    2.2543 C   0  0  0  0  0
   10.6255    5.1834    2.4131 C   0  0  0  0  0
   10.7643    5.9342    3.7569 C   0  0  0  0  0
   11.6128    5.6219    4.5981 O   0  0  0  0  0
    9.9223    7.0105    3.9431 N   0  0  0  0  0
   10.2846    8.0492    4.9102 C   0  0  0  0  0
   11.1786    9.0453    4.1317 C   0  0  0  0  0
   11.1700    9.1039    2.9028 O   0  0  0  0  0
   11.8991    9.9239    4.9192 N   0  0  0  0  0
   12.9237   10.8198    4.3319 C   0  0  0  0  0
   12.2971   11.6948    3.2273 C   0  0  0  0  0
   12.9403   12.0203    2.2287 O   0  0  0  0  0
   11.0270   12.1620    3.4631 N   0  0  0  0  0
   10.3017   13.1469    2.6439 C   0  0  0  0  0
   10.0209   12.6959    1.1797 C   0  0  0  0  0
    8.9173   12.8401    0.6539 O   0  0  0  0  0
   11.0963   12.2384    0.4717 N   0  0  0  0  0
   11.0791   11.7768   -0.9127 C   0  0  0  0  0
   10.4970   10.3475   -0.9927 C   0  0  0  0  0
   11.1228    9.3794   -1.4197 O   0  0  0  0  0
    9.1741   10.2454   -0.6317 N   0  0  0  0  0
   12.5010   11.7693   -1.5100 C   0  0  0  0  0
   13.1444   13.1334   -1.6281 C   0  0  0  0  0
   12.5702   14.1299   -2.4304 C   0  0  0  0  0
   13.1809   15.3793   -2.5579 C   0  0  0  0  0
   14.3752   15.6291   -1.8900 C   0  0  0  0  0
   14.9669   14.6510   -1.1017 C   0  0  0  0  0
   14.3524   13.4050   -0.9682 C   0  0  0  0  0
   15.0035   16.8354   -1.9880 O   0  0  0  0  0
   10.9294   14.5532    2.6784 C   0  0  0  0  0
   10.6301   15.3547    3.9604 C   0  0  0  0  0
   11.3410   14.8323    5.2088 C   0  0  0  0  0
   11.0836   15.7086    6.4344 C   0  0  0  0  0
   11.7577   15.1370    7.5975 N   0  0  0  0  0
   13.5149   11.7001    5.4524 C   0  0  0  0  0
   14.6546   12.6296    5.1200 C   0  0  0  0  0
   14.7752   13.4892    4.0437 C   0  0  0  0  0
   15.9433   14.1902    4.1512 N   0  0  0  0  0
   16.5695   13.8738    5.3272 C   0  0  0  0  0
   17.7477   14.3897    5.8758 C   0  0  0  0  0
   18.1528   13.8945    7.1158 C   0  0  0  0  0
   17.4082   12.9186    7.7732 C   0  0  0  0  0
   16.2329   12.4105    7.2063 C   0  0  0  0  0
   15.7964   12.8942    5.9554 C   0  0  0  0  0
    9.0223    8.7265    5.4730 C   0  0  0  0  0
    9.2506    9.7094    6.6452 C   0  0  0  0  0
    7.9227   10.3851    7.0528 C   0  0  0  0  0
    7.8814   10.8350    8.5167 C   0  0  0  0  0
    9.2553   11.2384    9.0321 C   0  0  0  0  0
   10.2624   10.0932    8.9354 C   0  0  0  0  0
    9.9142    9.0569    7.8642 C   0  0  0  0  0
   11.7131    4.1957    2.4087 N   0  0  0  0  0
   12.1512    3.5781    1.2593 C   0  0  0  0  0
   11.5680    3.6970    0.1861 O   0  0  0  0  0
   13.3482    2.6231    1.4783 C   0  0  0  0  0
   14.1862    2.4853    0.2133 C   0  0  0  0  0
   14.1877    3.0664    2.6155 N   0  0  0  0  0
    4.4492   10.0899   -4.0083 H   0  0  0  0  0
    4.1433    8.6990   -5.0563 H   0  0  0  0  0
    5.7077    8.8629   -4.2468 H   0  0  0  0  0
    2.9929    8.4227   -2.8992 H   0  0  0  0  0
    5.3178    6.4602   -3.2482 H   0  0  0  0  0
    3.7609    6.4200   -4.0838 H   0  0  0  0  0
    3.8249    6.1485   -2.3429 H   0  0  0  0  0
    4.5012    9.8134   -1.5081 H   0  0  0  0  0
    4.1147    6.8544    0.9625 H   0  0  0  0  0
    6.4500    7.5547   -1.5931 H   0  0  0  0  0
    8.7190    8.5441   -1.7215 H   0  0  0  0  0
    8.2390    8.4288    1.3130 H   0  0  0  0  0
    9.7935    7.9793    0.5932 H   0  0  0  0  0
    9.2840    3.7617    1.4420 H   0  0  0  0  0
    9.0402    3.9283    3.1650 H   0  0  0  0  0
   10.8269    5.8866    1.5980 H   0  0  0  0  0
    9.4505    7.3456    3.1091 H   0  0  0  0  0
   10.8780    7.5906    5.7044 H   0  0  0  0  0
   12.1071    9.5775    5.8489 H   0  0  0  0  0
   13.6878   10.1814    3.8730 H   0  0  0  0  0
   10.5519   11.7970    4.2781 H   0  0  0  0  0
    9.3084   13.2015    3.1089 H   0  0  0  0  0
   11.9761   12.1289    0.9754 H   0  0  0  0  0
   10.4155   12.4326   -1.4885 H   0  0  0  0  0
    8.6851   11.0733   -0.2764 H   0  0  0  0  0
   12.4876   11.3230   -2.5133 H   0  0  0  0  0
   13.1444   11.1162   -0.9034 H   0  0  0  0  0
   11.6447   13.9375   -2.9683 H   0  0  0  0  0
   12.7150   16.1340   -3.1827 H   0  0  0  0  0
   15.9063   14.8538   -0.5963 H   0  0  0  0  0
   14.8254   12.6458   -0.3479 H   0  0  0  0  0
   14.4745   17.4081   -2.5673 H   0  0  0  0  0
   10.5242   15.1364    1.8407 H   0  0  0  0  0
   12.0111   14.5081    2.5156 H   0  0  0  0  0
    9.5477   15.3792    4.1346 H   0  0  0  0  0
   10.9421   16.3930    3.7902 H   0  0  0  0  0
   12.4178   14.7905    5.0168 H   0  0  0  0  0
   10.9991   13.8179    5.4328 H   0  0  0  0  0
   10.0093   15.7655    6.6389 H   0  0  0  0  0
   11.4490   16.7267    6.2633 H   0  0  0  0  0
   11.6199   15.7509    8.4003 H   0  0  0  0  0
   12.7658   15.1224    7.4305 H   0  0  0  0  0
   12.7171   12.2966    5.9117 H   0  0  0  0  0
   13.8573   11.0224    6.2468 H   0  0  0  0  0
   14.1408   13.6924    3.1951 H   0  0  0  0  0
   16.2718   14.8747    3.4840 H   0  0  0  0  0
   18.3234   15.1534    5.3630 H   0  0  0  0  0
   19.0609   14.2800    7.5721 H   0  0  0  0  0
   17.7409   12.5487    8.7395 H   0  0  0  0  0
   15.6616   11.6565    7.7384 H   0  0  0  0  0
    8.5116    9.2630    4.6613 H   0  0  0  0  0
    8.3256    7.9444    5.8048 H   0  0  0  0  0
    9.9061   10.5156    6.2975 H   0  0  0  0  0
    7.0688    9.7214    6.8706 H   0  0  0  0  0
    7.7701   11.2583    6.4047 H   0  0  0  0  0
    7.4937   10.0155    9.1351 H   0  0  0  0  0
    7.1769   11.6671    8.6266 H   0  0  0  0  0
    9.6211   12.0939    8.4503 H   0  0  0  0  0
    9.1863   11.5776   10.0721 H   0  0  0  0  0
   10.3458    9.5842    9.9030 H   0  0  0  0  0
   11.2535   10.5166    8.7282 H   0  0  0  0  0
    9.2374    8.3041    8.2885 H   0  0  0  0  0
   10.8344    8.5295    7.5979 H   0  0  0  0  0
   12.4192    4.2932    3.1384 H   0  0  0  0  0
   12.9263    1.6420    1.7267 H   0  0  0  0  0
   14.6756    3.4296   -0.0491 H   0  0  0  0  0
   13.5660    2.1877   -0.6391 H   0  0  0  0  0
   14.9615    1.7213    0.3398 H   0  0  0  0  0
   15.0875    2.5873    2.5680 H   0  0  0  0  0
   13.7598    2.7446    3.4840 H   0  0  0  0  0
  1  2  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 75  1  0  0  0
  3 76  1  0  0  0
  3 77  1  0  0  0
  3 78  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 79  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 80  1  0  0  0
  8  9  1  0  0  0
  8 81  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
urotensin-related peptide

>  <PubChem CID>
11995575

>  <Formula>
C49H70N10O10S2

>  <Molecular Weight>
1023.279000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5CCCCC5)NC(=O)C(C)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2CCCCC2)CC3=CNC4=CC=CC=C43)CCCCN)CC5=CC=C(C=C5)O)C(=O)N[C@@H](C(C)C)C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C49H70N10O10S2/c1-27(2)41(49(68)69)59-48(67)40-26-71-70-25-39(57-42(61)28(3)51)47(66)55-36(21-29-11-5-4-6-12-29)44(63)56-38(23-31-24-52-34-14-8-7-13-33(31)34)46(65)53-35(15-9-10-20-50)43(62)54-37(45(64)58-40)22-30-16-18-32(60)19-17-30/h7-8,13-14,16-19,24,27-29,35-41,52,60H,4-6,9-12,15,20-23,25-26,50-51H2,1-3H3,(H,53,65)(H,54,62)(H,55,66)(H,56,63)(H,57,61)(H,58,64)(H,59,67)(H,68,69)/t28-,35-,36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
BKBNRUZZGBUWOM-KOOAXUMWSA-N

