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- ChemComp-KML: pinocembrin -

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Basic information

EntryDatabase: PDB chemical components / ID: KML
NameName: pinocembrin
Synonyms: (2~{S})-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one

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Chemical information

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

8a0r

Type: non-polymer / PDB classification: HETAIN / Three letter code: KML / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A0R
History
Create componentMay 31, 2022
Initial releaseJul 20, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC(=O)c3c(cc(cc3O2)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O

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InChI

InChI 1.06InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1

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InChIKey

InChI 1.06URFCJEUYXNAHFI-ZDUSSCGKSA-N

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PDB entries

Showing all 3 items

PDB-7yj8:
Crystal structure of Stenoloma chusanum chalcone synthase 1 (ScCHS1) complex with Pinocembrin

PDB-7yja:
Crystal structure of Stenoloma chusanum chalcone synthase 1 (ScCHS1) complex with CoA and Pinocembrin

PDB-8a0r:
Crystal structure of poplar glutathione transferase U20 in complex with pinocembrin

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