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BioLiP

PDB CCD ID: R7O
Number of entries in BioLiP: 2
Chemical formula: C21 H20 O13
InChI: InChI=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
InChIKey: SJRXVLUZMMDCNG-KKPQBLLMSA-N
SMILES:
SoftwareSMILES
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
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)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O
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
Name:Gossypin;
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
ChEMBL: CHEMBL402915
ZINC: ZINC000004098515
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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