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- ChemComp-BVL: (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4... -

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Basic information

EntryDatabase: PDB chemical components / ID: BVL
NameName: (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Synonyms: (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

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Chemical information

Composition
Formula: C21H22O4 / Number of atoms: 47 / Formula weight: 338.397 / Formal charge: 0
Others

2zbh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BVL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZBH
History
Create componentOct 24, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / DrugBank / LipidMaps / Nikkaji / PubChem / PubChem_TPharma / 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(c1c(O)cc(OC)c(c1)C\C=C(/C)C)\C=C\c2ccc(O)cc2
CACTVS 3.341COc1cc(O)c(cc1CC=C(C)C)C(=O)C=Cc2ccc(O)cc2
OpenEye OEToolkits 1.5.0CC(=CCc1cc(c(cc1OC)O)C(=O)C=Cc2ccc(cc2)O)C

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SMILES CANONICAL

CACTVS 3.341COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c2ccc(O)cc2
OpenEye OEToolkits 1.5.0CC(=CCc1cc(c(cc1OC)O)C(=O)\C=C\c2ccc(cc2)O)C

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InChI

InChI 1.03InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+

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InChIKey

InChI 1.03ZUGCRBMNFSAUOC-YRNVUSSQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
OpenEye OEToolkits 1.5.0(E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-2zbh:
Crystal structure of the complex of phospholipase A2 with Bavachalcone from Aerva lanata at 2.6 A resolution

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