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- ChemComp-ME5: 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOP... -

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Basic information

EntryDatabase: PDB chemical components / ID: ME5
NameName: 5-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido) cyclopentyl)thiophene-2-carboxamide

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Chemical information

Composition
Formula: C22H20ClN3O3S / Number of atoms: 50 / Formula weight: 441.931 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ME5 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 10, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341Clc1sc(cc1)C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H]2CCC[C@H]2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03QCPYHSAHOYXXQK-DLBZAZTESA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-N-[(1R,2S)-2-({[4-(2-oxopyridin-1(2H)-yl)phenyl]carbonyl}amino)cyclopentyl]thiophene-2-carboxamide
OpenEye OEToolkits 1.5.05-chloro-N-[(1R,2S)-2-[[4-(2-oxopyridin-1-yl)phenyl]carbonylamino]cyclopentyl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2p95:
Factor xa in complex with the inhibitor 5-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-YL)benzamido) cyclopentyl)thiophene-2-carboxamide

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