Chemical Components in the PDB

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ME5 : Summary

Code

ME5

One-letter code

X

Molecule name

5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-N-[(1R,2S)-2-({[4-(2-oxopyridin-1(2H)-yl)phenyl]carbonyl}amino)cyclopentyl]thiophene-2-carboxamide
OpenEye OEToolkits 1.5.0 5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyridin-1-yl)phenyl]carbonylamino]cyclopentyl]thiophene-2-carboxamide

Formula

C22 H20 Cl N3 O3 S

Formal charge

0

Molecular weight

441.931 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC3CCCC3NC(=O)c2ccc(N1C=CC=CC1=O)cc2)c4sc(Cl)cc4
SMILES CACTVS 3.341 Clc1sc(cc1)C(=O)N[CH]2CCC[CH]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NC2CCCC2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O
Canonical SMILES CACTVS 3.341 Clc1sc(cc1)C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)N[C@H]2CCC[C@H]2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O

IUPAC InChI

InChI=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

IUPAC InChI key

QCPYHSAHOYXXQK-DLBZAZTESA-N
ME5

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned