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- ChemComp-HK9: 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HK9
NameName: 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid

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Chemical information

Composition
Formula: C21H16N2O4 / Number of atoms: 43 / Formula weight: 360.363 / Formal charge: 0
Others

4ft0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HK9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FT0
History
Create componentJul 2, 2012
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)NC(=O)c3cc4
CACTVS 3.370COc1cc(ccc1C(O)=O)c2ccc3C(=O)Nc4ccccc4Nc3c2
OpenEye OEToolkits 1.7.6COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC3=O

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SMILES CANONICAL

CACTVS 3.370COc1cc(ccc1C(O)=O)c2ccc3C(=O)Nc4ccccc4Nc3c2
OpenEye OEToolkits 1.7.6COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC3=O

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InChI

InChI 1.03InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26)

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InChIKey

InChI 1.03OEIBPYXEHRSJOU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
OpenEye OEToolkits 1.7.62-methoxy-4-(6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)benzoic acid

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PDB entries

Showing all 1 items

PDB-4ft0:
Crystal Structure of the CHK1

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