Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

1R9

Summary
Name:2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
Formula:C21 H18 Cl N3 O2 S
Formal charge:0
Formula weight:411.905 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
OpenEye OEToolkits1.7.62-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl-phenyl]-1,3-thiazole-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC1CC1)c2cc(c(cc2)C)NC(=O)c3sc(nc3)c4c(Cl)cccc4
InChIInChI1.03InChI=1S/C21H18ClN3O2S/c1-12-6-7-13(19(26)24-14-8-9-14)10-17(12)25-20(27)18-11-23-21(28-18)15-4-2-3-5-16(15)22/h2-7,10-11,14H,8-9H2,1H3,(H,24,26)(H,25,27)
InChIKeyInChI1.03ZQXGAYYYCBUPSG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1ccc(cc1NC(=O)c2sc(nc2)c3ccccc3Cl)C(=O)NC4CC4
SMILESCACTVS3.370Cc1ccc(cc1NC(=O)c2sc(nc2)c3ccccc3Cl)C(=O)NC4CC4
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1ccc(cc1NC(=O)c2cnc(s2)c3ccccc3Cl)C(=O)NC4CC4
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1NC(=O)c2cnc(s2)c3ccccc3Cl)C(=O)NC4CC4

225946

PDB entries from 2024-10-09

PDB statisticsPDBj update infoContact PDBjnumon