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- ChemComp-898: (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 898
NameName: (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide

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Chemical information

Composition
Formula: C20H23ClFN3O3S2 / Number of atoms: 53 / Formula weight: 471.996 / Formal charge: 0
Others

2wyj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 898 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WYJ
History
Create componentNov 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 10.04Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(cc1F)C(N(C)C)C)CC2)cc3
CACTVS 3.352C[CH](N(C)C)c1ccc(N2CC[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1
OpenEye OEToolkits 1.6.1CC(c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl)N(C)C

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SMILES CANONICAL

CACTVS 3.352C[C@H](N(C)C)c1ccc(N2CC[C@H](N[S](=O)(=O)/C=C/c3sc(Cl)cc3)C2=O)c(F)c1
OpenEye OEToolkits 1.6.1C[C@@H](c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C\c3ccc(s3)Cl)N(C)C

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InChI

InChI 1.03InChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17-/m0/s1

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InChIKey

InChI 1.03AFDHTIFDRFSZDA-WZMLOTFKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide
OpenEye OEToolkits 1.6.1(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1S)-1-dimethylaminoethyl]-2-fluoro-phenyl]-2-oxo-pyrrolidin-3-yl]ethenesulfonamide

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PDB entries

Showing all 1 items

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

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