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- ChemComp-UWU: 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: UWU
NameName: 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one

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Chemical information

Composition
Formula: C15H9ClO3 / Number of atoms: 28 / Formula weight: 272.683 / Formal charge: 0
Others

4ax6

Type: non-polymer / PDB classification: HETAIN / Three letter code: UWU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AX6
History
Create componentJun 10, 2012
Other modificationJun 10, 2012
Create componentJun 11, 2012
Initial releaseJan 18, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / CompTox / PubChem / 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 12.01Clc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3
CACTVS 3.385Oc1cc2OC(=O)C=C(c3ccccc3)c2cc1Cl
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)Cl

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SMILES CANONICAL

CACTVS 3.385Oc1cc2OC(=O)C=C(c3ccccc3)c2cc1Cl
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)Cl

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InChI

InChI 1.03InChI=1S/C15H9ClO3/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,17H

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InChIKey

InChI 1.03TUQNFQUMZKUALD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one
OpenEye OEToolkits 1.9.26-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one

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PDB entries

Showing all 1 items

PDB-4ax6:
HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 6-CHLORO-4- PHENYLUMBELLIFERYL-BETA-CELLOBIOSIDE

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