BioLiP

PDB

BioLiP

PDB CCD ID:

IWW

Number of entries in BioLiP:

Chemical formula:

C14 H12 B2 Cl2 O4

InChI:

InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+

InChIKey:

HTUPKLSVPPCVMY-OWOJBTEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	B(c1ccc(c(c1)Cl)/C=C/c2ccc(cc2Cl)B(O)O)(O)O
CACTVS 3.385	OB(O)c1ccc(/C=C/c2ccc(cc2Cl)B(O)O)c(Cl)c1
OpenEye OEToolkits 2.0.6	B(c1ccc(c(c1)Cl)C=Cc2ccc(cc2Cl)B(O)O)(O)O
CACTVS 3.385	OB(O)c1ccc(C=Cc2ccc(cc2Cl)B(O)O)c(Cl)c1
ACDLabs 12.01	c1(cc(c(cc1)\C=C\c2ccc(cc2Cl)B(O)O)Cl)B(O)O

Name:

[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid

ChEMBL:

CHEMBL4078202

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).