BioLiP

PDB

BioLiP

PDB CCD ID:

7BA

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC
CACTVS 3.385	COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O
CACTVS 3.385	COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
OpenEye OEToolkits 2.0.6	COc1ccc(cc1O)C=Cc2cc(c(c(c2)OC)OC)OC

Name:

Combretastatin A4

ChEMBL:

CHEMBL67

DrugBank:

DB14680

ZINC:

ZINC000013452167

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).