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- ChemComp-CC2: 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: CC2
NameName: 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one

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Chemical information

Composition
Formula: C22H18O3 / Number of atoms: 43 / Formula weight: 330.377 / Formal charge: 0
Others

3jsx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JSX
History
Create componentSep 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02O=C2Oc1cc(c(cc1C(O)=C2Cc4c3ccccc3ccc4)C)C
CACTVS 3.352Cc1cc2OC(=O)C(=C(O)c2cc1C)Cc3cccc4ccccc34
OpenEye OEToolkits 1.7.0Cc1cc2c(cc1C)OC(=O)C(=C2O)Cc3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.352Cc1cc2OC(=O)C(=C(O)c2cc1C)Cc3cccc4ccccc34
OpenEye OEToolkits 1.7.0Cc1cc2c(cc1C)OC(=O)C(=C2O)Cc3cccc4c3cccc4

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InChI

InChI 1.03InChI=1S/C22H18O3/c1-13-10-18-20(11-14(13)2)25-22(24)19(21(18)23)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,23H,12H2,1-2H3

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InChIKey

InChI 1.03CLIXIKBUGAHFJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.024-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one
OpenEye OEToolkits 1.6.14-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one

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PDB entries

Showing all 1 items

PDB-3jsx:
X-ray Crystal structure of NAD(P)H: Quinone Oxidoreductase-1 (NQO1) bound to the coumarin-based inhibitor AS1

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