PDB Chemical Component OPT

Ideal Model

Chemical Description

Name S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide
Formula C47 H55 N7 O5 S
Formal charge 0
Molecular weight 830.048 g/mol
Component type NON-POLYMER

Chemical features

Atom count 115
Chiral atom count 3
Chiral atoms C30 C17 C41
Bond count 119
Aromatic bond count 30

Chemical Identifiers

Systematic name (ACDLabs) S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide
Systematic name (OpenEye OEToolkits) (2R)-2-[[(2R)-3-benzylsulfanyl-2-[2-(4-phenylphenyl)ethanoylamino]propanoyl]amino]-5-(diaminomethylamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(phenethylamino)propan-2-yl]pentanamide

Chemical Descriptors

Stereo SMILES (CACTVS) NC(N)NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5
SMILES (CACTVS) NC(N)NCCC[CH](NC(=O)[CH](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5
Stereo SMILES (OpenEye) c1ccc(cc1)CCNC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CCCNC(N)N)NC(=O)[C@H](CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5
InChI descriptor InChI=1/C47H55N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,47,51,55H,10,17,26-32,48-49H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)/t40-,41+,42+/m1/s1/f/h50,52-54H
InChIKey descriptor IMZNRHOMBTZKJS-ASBMIBKQDY

Status Information

Last modified 2008-10-14
Created 2007-11-13
Release status REL
Model PDB code 3BC3
Processing site RCSB