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- ChemComp-GSI: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: GSI
NameName: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide

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Chemical information

Composition
Formula: C22H25ClFN5O3S2 / Number of atoms: 59 / Formula weight: 526.047 / Formal charge: 0
Others

2vh0

Type: non-polymer / Three letter code: GSI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VH0
History
Create componentNov 16, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify formulaJan 15, 2019
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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(n2ccnc2CN(C)C)cc3F)CC4
CACTVS 3.341CN(C)Cc1nccn1c2ccc(N3CC[CH](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
OpenEye OEToolkits 1.5.0CN(C)Cc1nccn1c2ccc(c(c2)F)N3CCC(C3=O)NS(=O)(=O)CCc4ccc(s4)Cl

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SMILES CANONICAL

CACTVS 3.341CN(C)Cc1nccn1c2ccc(N3CC[C@H](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
OpenEye OEToolkits 1.5.0CN(C)Cc1nccn1c2ccc(c(c2)F)N3CC[C@@H](C3=O)NS(=O)(=O)CCc4ccc(s4)Cl

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InChI

InChI 1.03InChI=1S/C22H25ClFN5O3S2/c1-27(2)14-21-25-9-11-28(21)15-3-5-19(17(24)13-15)29-10-7-18(22(29)30)26-34(31,32)12-8-16-4-6-20(23)33-16/h3-6,9,11,13,18,26H,7-8,10,12,14H2,1-2H3/t18-/m0/s1

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InChIKey

InChI 1.03JENHCPNBBPPGMN-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide
OpenEye OEToolkits 1.5.02-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-(dimethylaminomethyl)imidazol-1-yl]-2-fluoro-phenyl]-2-oxo-pyrrolidin-3-yl]ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-2vh0:
Structure and property based design of factor Xa inhibitors:biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs

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