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BioLiP Library

PDB CCD ID: 7BA
Number of entries in BioLiP: 3
Chemical formula: C18 H20 O5
InChI: InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC
CACTVS 3.385COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O
CACTVS 3.385COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
OpenEye OEToolkits 2.0.6COc1ccc(cc1O)C=Cc2cc(c(c(c2)OC)OC)OC
Name:Combretastatin A4
ChEMBL: CHEMBL67
DrugBank: DB14680
ZINC: ZINC000013452167

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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