PDB Chemical Component GSO

Ideal Model

Chemical Description

Name L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L-CYSTEINYLGLYCINE
Formula C18 H25 N3 O7 S
Formal charge 0
Molecular weight 427.472 g/mol
Component type NON-POLYMER

Chemical features

Atom count 54
Chiral atom count 3
Chiral atoms CA CA2 C22
Bond count 54
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) L-gamma-glutamyl-S-[(2S)-2-hydroxy-2-phenylethyl]-L-cysteinylglycine
Systematic name (OpenEye OEToolkits) (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2-hydroxy-2-phenyl-ethyl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) N[C@@H](CCC(=O)N[C@@H](CSC[C@@H](O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILES (CACTVS) N[CH](CCC(=O)N[CH](CSC[CH](O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Stereo SMILES (OpenEye) c1ccc(cc1)[C@@H](CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI descriptor InChI=1/C18H25N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)9-29-10-14(22)11-4-2-1-3-5-11/h1-5,12-14,22H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,14+/m0/s1/f/h20-21,24,27H
InChIKey descriptor SZOWFFWYTHGUAW-BLENJVLYDP

Status Information

Last modified 2008-10-14
Created 2005-10-20
Release status REL
Processing site EBI