PDB Chemical Component RO1

Ideal Model

Chemical Description

Name (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE
Formula C37 H53 N5 O7 S
Formal charge 0
Molecular weight 711.911 g/mol
Component type NON-POLYMER

Chemical features

Atom count 103
Chiral atom count 5
Chiral atoms C26 C15 C6 C13 C11
Bond count 106
Aromatic bond count 12

Chemical Identifiers

Systematic name (ACDLabs) (3S,4aS,8aS)-N-tert-butyl-2-[(3S)-3-({3-(methylsulfonyl)-N-[(pyridin-3-yloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydroisoquinoline-3-carboxamide
Systematic name (OpenEye OEToolkits) (2S,3S,4aS,8aS)-N-tert-butyl-2-[(3S)-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(2-pyridin-3-yloxyethanoylamino)butanoyl]amino]-2-oxo-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Chemical Descriptors

Stereo SMILES (CACTVS) CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O
SMILES (CACTVS) CC(C)(C)NC(=O)[CH]1C[CH]2CCCC[CH]2CN1CC(=O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O
Stereo SMILES (OpenEye) CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COc4cccnc4
InChI descriptor InChI=1/C37H53N5O7S/c1-36(2,3)41-34(45)30-20-26-15-10-11-16-27(26)22-42(30)23-31(43)29(19-25-13-8-7-9-14-25)39-35(46)33(37(4,5)50(6,47)48)40-32(44)24-49-28-17-12-18-38-21-28/h7-9,12-14,17-18,21,26-27,29-30,33H,10-11,15-16,19-20,22-24H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t26-,27+,29-,30-,33+/m0/s1/f/h39-41H
InChIKey descriptor NHCWVIKQVTUOGE-HIZXQZRIDO

Status Information

Last modified 2008-10-14
Created 2005-12-07
Release status REL
Model PDB code 2F3K
Processing site RCSB