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- ChemComp-M76: N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: M76
NameName: N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

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Chemical information

Composition
Formula: C17H13FN2O4 / Number of atoms: 37 / Formula weight: 328.295 / Formal charge: 0
Others

4ikf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M76 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IKF
History
Create componentJan 16, 2013
Modify formulaFeb 21, 2013
Initial releaseApr 3, 2013
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C(=O)c3ccccc23
CACTVS 3.370ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.370ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C17H13FN2O4/c18-11-7-5-10(6-8-11)9-19-15(21)14-12-3-1-2-4-13(12)16(22)20(24)17(14)23/h1-8,23-24H,9H2,(H,19,21)

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InChIKey

InChI 1.03KKAHXTQWSHRJRB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
OpenEye OEToolkits 1.7.6N-[(4-fluorophenyl)methyl]-2,3-bis(oxidanyl)-1-oxidanylidene-isoquinoline-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4ikf:
PFV intasome with inhibitor MB-76

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