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

0BB

Summary
Name:4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid
Formula:C21 H20 N2 O3 S
Formal charge:0
Formula weight:380.46 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid
OpenEye OEToolkits1.7.24-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxidanylidene-benzimidazol-1-yl]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CCCN2c1ccccc1N(C2=O)Cc3c4c(cccc4sc3)C
SMILES_CANONICALCACTVS3.370Cc1cccc2scc(CN3C(=O)N(CCCC(O)=O)c4ccccc34)c12
SMILESCACTVS3.370Cc1cccc2scc(CN3C(=O)N(CCCC(O)=O)c4ccccc34)c12
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1cccc2c1c(cs2)CN3c4ccccc4N(C3=O)CCCC(=O)O
SMILESOpenEye OEToolkits1.7.2Cc1cccc2c1c(cs2)CN3c4ccccc4N(C3=O)CCCC(=O)O
InChIInChI1.03InChI=1S/C21H20N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)
InChIKeyInChI1.03WYBNXPWKJQJMLG-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon