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- ChemComp-KYY: 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: KYY
NameName: 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide

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Chemical information

Composition
Formula: C17H12FN5O3 / Number of atoms: 38 / Formula weight: 353.307 / Formal charge: 0
Others

6nrg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KYY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NRG
History
Create componentJan 24, 2019
Modify nameJan 31, 2019
Initial releaseAug 14, 2019
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

ACDLabs 12.01c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4
CACTVS 3.385NC(=O)c1cccc2c(O)c(Cc3ccc(c(F)c3)c4[nH]nnn4)oc12
OpenEye OEToolkits 2.0.7c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(c(c3)F)c4[nH]nnn4)O

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cccc2c(O)c(Cc3ccc(c(F)c3)c4[nH]nnn4)oc12
OpenEye OEToolkits 2.0.7c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(c(c3)F)c4[nH]nnn4)O

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InChI

InChI 1.03InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23)

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InChIKey

InChI 1.03QEAANEIMWKHZNN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
OpenEye OEToolkits 2.0.72-[[3-fluoranyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methyl]-3-oxidanyl-1-benzofuran-7-carboxamide

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PDB entries

Showing all 1 items

PDB-6nrg:
Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT57

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