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- ChemComp-LGK: 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: LGK
NameName: 6-(2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-C]pyridin-7(4H)-one

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Chemical information

Composition
Formula: C28H21F3N6O4S / Number of atoms: 63 / Formula weight: 594.564 / Formal charge: 0
Others

3kqc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LGK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KQC
History
Create componentDec 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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

CACTVS 3.352C[S](=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O

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SMILES CANONICAL

CACTVS 3.352C[S](=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O

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InChI

InChI 1.03InChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39)

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InChIKey

InChI 1.03LOIQROHBNJYIKB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.16-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

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PDB entries

Showing all 1 items

PDB-3kqc:
Factor xa in complex with the inhibitor 6-(2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6- dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one

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