BioLiP

PDB

BioLiP

PDB CCD ID:

XLB

Number of entries in BioLiP:

Chemical formula:

C15 H12 B Cl O4

InChI:

InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+

InChIKey:

ZEPBMSWEDHLTGZ-SNAWJCMRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1
ACDLabs 12.01	c2c(cc(\C=C\c1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O
CACTVS 3.385	OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1
OpenEye OEToolkits 2.0.6	B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)C(=O)O)(O)O
OpenEye OEToolkits 2.0.6	B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)C(=O)O)(O)O

Name:

3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid

ChEMBL:

CHEMBL4090439

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).