d(CH2)5[D-Ile2,Ile4]AVP   

GtoPdb Ligand ID: 2236

Synonyms: β-mercapto-β,β,cyclopentamethylenepropionyl[D-Ile2,Ile4]AVP | d(CH2)5[D-Ile2,Ile4]VP
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES CCC(C(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CCCN=C(N)N)CS)CC(=O)N)NC(=O)C(NC(=O)C(C(CC)C)NC(=O)CC1CCCCC1=S)Cc1ccccc1)C
Isomeric SMILES CC[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCN=C(N)N)CS)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)CC1CCCCC1=S)Cc1ccccc1)C
InChI InChI=1S/C49H77N13O10S2/c1-5-27(3)40(60-39(65)23-30-16-10-11-19-36(30)74)46(70)57-32(22-29-14-8-7-9-15-29)44(68)61-41(28(4)6-2)47(71)58-33(24-37(50)63)43(67)59-34(26-73)48(72)62-21-13-18-35(62)45(69)56-31(17-12-20-54-49(52)53)42(66)55-25-38(51)64/h7-9,14-15,27-28,30-35,40-41,73H,5-6,10-13,16-26H2,1-4H3,(H2,50,63)(H2,51,64)(H,55,66)(H,56,69)(H,57,70)(H,58,71)(H,59,67)(H,60,65)(H,61,68)(H4,52,53,54)/t27-,28+,30?,31-,32-,33-,34-,35-,40-,41+/m0/s1
InChI Key CNWFVLCMGVAHSD-HAEBMLOOSA-N
Classification
Compound class Peptide or derivative
IUPAC Name
(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2R,3R)-3-methyl-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-(2-sulfanylidenecyclohexyl)acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanediamide
Synonyms
β-mercapto-β,β,cyclopentamethylenepropionyl[D-Ile2,Ile4]AVP | d(CH2)5[D-Ile2,Ile4]VP
Database Links
CAS Registry No. 103529-95-9 (source: Scifinder)
GtoPdb PubChem SID 135652091
PubChem CID 3080966
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