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- ChemComp-0HV: 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0HV
NameName: 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid

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Chemical information

Composition
Formula: C17H12N2O4 / Number of atoms: 35 / Formula weight: 308.288 / Formal charge: 0
Others

4dbs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0HV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DBS
History
Create componentJan 19, 2012
Modify chargeJan 24, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01[O-][N+](=O)c1c3c(c(cc1)Nc2cc(ccc2)C(=O)O)cccc3
CACTVS 3.370OC(=O)c1cccc(Nc2ccc(c3ccccc23)[N+]([O-])=O)c1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ccc2[N+](=O)[O-])Nc3cccc(c3)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1cccc(Nc2ccc(c3ccccc23)[N+]([O-])=O)c1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ccc2[N+](=O)[O-])Nc3cccc(c3)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)

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InChIKey

InChI 1.03ZLIDMWNTWSBTSM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(4-nitronaphthalen-1-yl)amino]benzoic acid
OpenEye OEToolkits 1.7.63-[(4-nitronaphthalen-1-yl)amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4dbs:
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3'-[(4-nitronaphthalen-1-yl)amino]benzoic acid

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