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- ChemComp-R7O: Gossypin -

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Basic information

EntryDatabase: PDB chemical components / ID: R7O
NameName: Gossypin
Synonyms: 2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8- ...Synonyms: 2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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Chemical information

Composition
Formula: C21H20O13 / Number of atoms: 54 / Formula weight: 480.376 / Formal charge: 0
Others

8c3r

Type: non-polymer / PDB classification: HETAIN / Three letter code: R7O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C3R
History
Create componentNov 24, 2022
Initial releaseJan 10, 2024
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / KEGG_Ligand / LipidMaps / Metabolights / Nikkaji / PubChem / 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

CACTVS 3.385OC[CH]1O[CH](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1

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InChIKey

InChI 1.06SJRXVLUZMMDCNG-KKPQBLLMSA-N

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PDB entries

Showing all 1 items

PDB-8c3r:
Crystal structure of DYRK1A in complex with gossypin

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