BioLiP

PDB

BioLiP

PDB CCD ID:

XBS

Number of entries in BioLiP:

Chemical formula:

C15 H13 B O4

InChI:

InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+

InChIKey:

YDRUKHFGOZJRHC-SNAWJCMRSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL4082603

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).