Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

ME5

Summary
Name:5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE
Formula:C22 H20 Cl N3 O3 S
Formal charge:0
Formula weight:441.931 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-chloro-N-[(1R,2S)-2-({[4-(2-oxopyridin-1(2H)-yl)phenyl]carbonyl}amino)cyclopentyl]thiophene-2-carboxamide
OpenEye OEToolkits1.5.05-chloro-N-[(1R,2S)-2-[[4-(2-oxopyridin-1-yl)phenyl]carbonylamino]cyclopentyl]thiophene-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC3CCCC3NC(=O)c2ccc(N1C=CC=CC1=O)cc2)c4sc(Cl)cc4
SMILES_CANONICALCACTVS3.341Clc1sc(cc1)C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
SMILESCACTVS3.341Clc1sc(cc1)C(=O)N[CH]2CCC[CH]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1C(=O)N[C@H]2CCC[C@H]2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C(=O)NC2CCCC2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O
InChIInChI1.03InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1
InChIKeyInChI1.03QCPYHSAHOYXXQK-DLBZAZTESA-N

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon