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- ChemComp-GSV: 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: GSV
NameName: 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide

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Chemical information

Composition
Formula: C23H22ClFN2O5S3 / Number of atoms: 57 / Formula weight: 557.078 / Formal charge: 0
Others

2vh6

Type: non-polymer / Three letter code: GSV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VH6
History
Create componentNov 19, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 10.04Clc1sc(cc1)CCS(=O)(=O)NC4C(=O)N(c3ccc(c2ccccc2S(=O)(=O)C)cc3F)CC4
CACTVS 3.341C[S](=O)(=O)c1ccccc1c2ccc(N3CC[CH](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)N3CCC(C3=O)NS(=O)(=O)CCc4ccc(s4)Cl

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)c1ccccc1c2ccc(N3CC[C@H](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)N3CC[C@@H](C3=O)NS(=O)(=O)CCc4ccc(s4)Cl

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InChI

InChI 1.03InChI=1S/C23H22ClFN2O5S3/c1-34(29,30)21-5-3-2-4-17(21)15-6-8-20(18(25)14-15)27-12-10-19(23(27)28)26-35(31,32)13-11-16-7-9-22(24)33-16/h2-9,14,19,26H,10-13H2,1H3/t19-/m0/s1

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InChIKey

InChI 1.03MRKBPFVJGAHTFU-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide
OpenEye OEToolkits 1.5.02-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxo-pyrrolidin-3-yl]ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-2vh6:
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs

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