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- ChemComp-0XE: 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0XE
NameName: 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
Synonyms: Baicalin

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Chemical information

Composition
Formula: C21H18O11 / Number of atoms: 50 / Formula weight: 446.361 / Formal charge: 0
Others

4h2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0XE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H2B
History
Create componentSep 14, 2012
Modify formulaSep 17, 2012
Modify nameSep 17, 2012
Modify synonymsSep 17, 2012
Initial releaseNov 23, 2012
Modify synonymsMar 1, 2021
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 12.01O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O2

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SMILES CANONICAL

CACTVS 3.370O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O2

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InChI

InChI 1.03InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

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InChIKey

InChI 1.03IKIIZLYTISPENI-ZFORQUDYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
OpenEye OEToolkits 1.7.6(2S,3S,4S,5R,6S)-6-[5,6-bis(oxidanyl)-4-oxidanylidene-2-phenyl-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-4h2b:
Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with Baicalin

PDB-4q2v:
Crystal Structure of Ricin A chain complexed with Baicalin inhibitor

PDB-8ime:
Human cGAS catalytic domain bound with baicalin

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