
 d[Orn4]AVP

139142  0  0  0  0  0  0  0  0999 V2000
    5.8009   -2.7034   -4.8179 C   0  0  0  0  0
    4.4195   -3.3451   -4.8104 C   0  0  0  0  0
    4.3658   -4.1256   -3.4864 C   0  0  0  0  0
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    7.9820   -1.7935    2.6082 S   0  0  0  0  0
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   13.9433   -0.8830    1.9504 C   0  0  0  0  0
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   14.2110   -3.4197   -0.7175 C   0  0  0  0  0
   13.5049   -4.2642    0.3704 C   0  0  0  0  0
   12.7468   -3.7800    1.2151 O   0  0  0  0  0
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    8.1331   -5.3171   -0.8930 N   0  0  0  0  0
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    8.1149   -8.2804   -0.2060 C   0  0  0  0  0
    7.6953   -8.0214   -1.3292 O   0  0  0  0  0
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    0.2956   -9.7059   -0.9914 C   0  0  0  0  0
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    1.1093  -10.7304   -0.6582 N   0  0  0  0  0
    1.7702   -4.6276    0.3094 C   0  0  0  0  0
    2.9041   -4.6169    0.7803 O   0  0  0  0  0
    0.6426   -4.3969    1.0771 N   0  0  0  0  0
    0.7784   -3.9504    2.4495 C   0  0  0  0  0
    0.7973   -2.4254    2.5198 C   0  0  0  0  0
    0.4873   -1.6909    1.5859 O   0  0  0  0  0
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    7.6162   -6.1597   -1.1619 H   0  0  0  0  0
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   16.6724   -6.4339   -1.0003 H   0  0  0  0  0
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M  END

>  <Chemical Name>
d[Orn4]AVP

>  <PubChem CID>
11366713

>  <Formula>
C46H66N14O11S2

>  <Molecular Weight>
1055.241000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-aminopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCCN)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCCN)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C46H66N14O11S2/c47-17-4-9-30-40(66)58-33(23-36(48)62)43(69)59-34(45(71)60-19-6-11-35(60)44(70)56-29(10-5-18-52-46(50)51)39(65)53-24-37(49)63)25-73-72-20-16-38(64)54-31(22-27-12-14-28(61)15-13-27)41(67)57-32(42(68)55-30)21-26-7-2-1-3-8-26/h1-3,7-8,12-15,29-35,61H,4-6,9-11,16-25,47H2,(H2,48,62)(H2,49,63)(H,53,65)(H,54,64)(H,55,68)(H,56,70)(H,57,67)(H,58,66)(H,59,69)(H4,50,51,52)/t29-,30-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
HBVZQPKQFUSYKR-POFDKVPJSA-N

