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- ChemComp-LGL: 1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRR... -

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Basic information

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

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Chemical information

Composition
Formula: C32H28F3N7O2 / Number of atoms: 72 / Formula weight: 599.606 / Formal charge: 0
Others

3kqd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LGL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KQD
History
Create componentDec 17, 2009
Modify aromatic flagJun 4, 2011
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

CACTVS 3.352FC(F)(F)c1nn(c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CN2CCCC2)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O

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SMILES CANONICAL

CACTVS 3.352FC(F)(F)c1nn(c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CN2CCCC2)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O

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InChI

InChI 1.03InChI=1S/C32H28F3N7O2/c33-32(34,35)28-26-14-17-41(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-40-15-3-4-16-40)30(43)27(26)42(39-28)24-8-5-7-21(18-24)29-36-31(44)38-37-29/h1-2,5-13,18H,3-4,14-17,19H2,(H2,36,37,38,44)

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InChIKey

InChI 1.03QNPOXJFBWDKXGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

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PDB entries

Showing all 1 items

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

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