PDB Chemical Component LIZ

Ideal Model

Chemical Description

Name N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine
Formula C30 H45 N5 O13 S
Formal charge 0
Molecular weight 715.769 g/mol
Component type NON-POLYMER

Chemical features

Atom count 94
Chiral atom count 3
Chiral atoms C13 C14 C11
Bond count 95
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine
Systematic name (OpenEye OEToolkits) 2-[[(2R)-1-[[(1S,2S)-2-(bis(carboxymethyl)amino)cyclohexyl]-(carboxymethyl)amino]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioylamino]phenyl]propan-2-yl]-(carboxymethyl)amino]ethanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) OCC(CO)(CO)NC(=S)Nc1ccc(C[C@H](CN(CC(O)=O)[C@H]2CCCC[C@@H]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
SMILES (CACTVS) OCC(CO)(CO)NC(=S)Nc1ccc(C[CH](CN(CC(O)=O)[CH]2CCCC[CH]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
Stereo SMILES (OpenEye) c1cc(ccc1C[C@H](C[N@](CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO
InChI descriptor InChI=1/C30H45N5O13S/c36-16-30(17-37,18-38)32-29(49)31-20-7-5-19(6-8-20)9-21(33(11-24(39)40)12-25(41)42)10-34(13-26(43)44)22-3-1-2-4-23(22)35(14-27(45)46)15-28(47)48/h5-8,21-23,36-38H,1-4,9-18H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,31,32,49)/t21-,22+,23+/m1/s1/f/h31-32,39,41,43,45,47H
InChIKey descriptor ZDJITWBUQUCYMP-MXSAMHRXDA

Status Information

Last modified 2009-05-15
Created 2008-07-27
Release status REL
Model PDB code 3DSZ
Processing site PDBJ