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- ChemComp-GG2: 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: GG2
NameName: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-C]pyridine-3-carboxamide
Commentmedication, anticoagulant*YM

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Chemical information

Composition
Formula: C25H25N5O4 / Number of atoms: 59 / Formula weight: 459.497 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GG2 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 9, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / 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 10.04O=C5N(c4ccc(N3C(=O)c1c(c(nn1c2ccc(OC)cc2)C(=O)N)CC3)cc4)CCCC5
CACTVS 3.341COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O

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InChI

InChI 1.03InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)

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InChIKey

InChI 1.03QNZCBYKSOIHPEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
OpenEye OEToolkits 1.5.01-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

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PDB entries

Showing all 5 items

PDB-2p16:
Factor Xa in Complex with the Inhibitor APIXABAN (BMS-562247) AKA 1-(4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXO-1-PIPERIDINYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3, 4-C]PYRIDINE-3-CARBOXAMIDE

PDB-6w70:
Crystal Structure of apixaban-bound ABLE

PDB-8jh6:
Crystal structure of apixaban-bound racemic ABLE

PDB-8vez:
De novo design apixaban-binding protein: apx1049

PDB-8vfq:
De novo design apixaban-binding protein: apx1049

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