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- ChemComp-HCC: 2',4,4'-TRIHYDROXYCHALCONE -

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Basic information

EntryDatabase: PDB chemical components / ID: HCC
NameName: 2',4,4'-trihydroxychalcone

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Chemical information

Composition
Formula: C15H12O4 / Number of atoms: 31 / Formula weight: 256.253 / Formal charge: 0
Others

1fp1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HCC / Model coordinates PDB-ID: 1FP1
History
Create componentSep 27, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / 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 10.04O=C(c1ccc(O)cc1O)\C=C\c2ccc(O)cc2
CACTVS 3.341Oc1ccc(cc1)C=CC(=O)c2ccc(O)cc2O
OpenEye OEToolkits 1.5.0c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)/C=C/C(=O)c2ccc(O)cc2O
OpenEye OEToolkits 1.5.0c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O

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InChI

InChI 1.03InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+

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InChIKey

InChI 1.03DXDRHHKMWQZJHT-FPYGCLRLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
OpenEye OEToolkits 1.5.01-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

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PDB entries

Showing all 6 items

PDB-1fp1:
CRYSTAL STRUCTURE ANALYSIS OF CHALCONE O-METHYLTRANSFERASE

PDB-4rlu:
Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with 2',4,4'-trihydroxychalcone

PDB-5yx4:
Isoliquiritigenin-complexed Chalcone isomerase (S189A) from the Antarctic vascular plant Deschampsia Antarctica (DaCHI1)

PDB-6ajv:
Crystal structure of BRD4 in complex with isoliquiritigenin and DMSO (Cocktail No. 3)

PDB-6ajx:
Crystal structure of BRD4 in complex with isoliquiritigenin in the absence of DMSO

PDB-9inv:
Crystal structure of DAPK1 in complex with isoliquiritigenin

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