PDB Chemical Component LIB

Ideal Model

Chemical Description

Name 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
Synonyms 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Formula C23 H26 Cl N5 O3
Formal charge 0
Molecular weight 455.937 g/mol
Component type NON-POLYMER

Chemical features

Atom count 58
Chiral atom count 1
Chiral atoms C40
Bond count 60
Aromatic bond count 18

Chemical Identifiers

Systematic name (ACDLabs) 3-(2-chlorophenyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
Systematic name (OpenEye OEToolkits) 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methyl-butan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea

Chemical Descriptors

Stereo SMILES (CACTVS) COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3
SMILES (CACTVS) COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[CH](C)C(C)(C)O)n3
Stereo SMILES (OpenEye) C[C@@H](C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)Nc3ccccc3Cl
InChI descriptor InChI=1/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1/f/h26-27H
InChIKey descriptor ZWYFTKPEHRQCCW-NBINBSMZDP

Status Information

Last modified 2008-10-14
Created 2006-03-28
Release status REL
Model PDB code 2GHL
Processing site RCSB