BioLiP

PDB

BioLiP

PDB CCD ID:

CVB

Number of entries in BioLiP:

Chemical formula:

C9 H9 B O4

InChI:

InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+

InChIKey:

IEMLKNHGGSYOMP-ZZXKWVIFSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)\C=C\c1ccc(B(O)O)cc1
CACTVS 3.341	OB(O)c1ccc(C=CC(O)=O)cc1
OpenEye OEToolkits 1.5.0	B(c1ccc(cc1)\C=C\C(=O)O)(O)O
CACTVS 3.341	OB(O)c1ccc(\C=C\C(O)=O)cc1
OpenEye OEToolkits 1.5.0	B(c1ccc(cc1)C=CC(=O)O)(O)O

Name:

4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID

ChEMBL:

CHEMBL139928

DrugBank:

DB02503

ZINC:

ZINC000169745114

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).