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- ChemComp-3NG: 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NG
NameName: 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
Commentchemotherapy, inhibitor*YM

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Chemical information

Composition
Formula: C19H12ClN3O2 / Number of atoms: 37 / Formula weight: 349.77 / Formal charge: 0
Others

3nga

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NGA
History
Create componentJun 16, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / 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 12.01O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)

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InChIKey

InChI 1.03MUOKSQABCJCOPU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
OpenEye OEToolkits 1.7.05-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

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PDB entries

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