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- ChemComp-NPV: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: NPV
NameName: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

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Chemical information

Composition
Formula: C21H13N3O4 / Number of atoms: 41 / Formula weight: 371.346 / Formal charge: 0
Others

2qyk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NPV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QYK
History
Create componentSep 6, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / PubChem / PubChem_TPharma / 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 10.04[O-][N+](=O)c1cccc(c1)c3nc(cc2c3nccc2)c4ccc(C(=O)O)cc4
CACTVS 3.341OC(=O)c1ccc(cc1)c2cc3cccnc3c(n2)c4cccc(c4)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])c2c3c(cccn3)cc(n2)c4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(cc1)c2cc3cccnc3c(n2)c4cccc(c4)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])c2c3c(cccn3)cc(n2)c4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)

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InChIKey

InChI 1.03QTNUWEKKZHSUQO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
OpenEye OEToolkits 1.5.04-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

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PDB entries

Showing all 3 items

PDB-2qyk:
Crystal structure of PDE4A10 in complex with inhibitor NPV

PDB-2qyl:
Crystal structure of PDE4B2B in complex with inhibitor NPV

PDB-2qyn:
Crystal structure of PDE4D2 in complex with inhibitor NPV

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