BioLiP

PDB

BioLiP

PDB CCD ID:

KRT

Number of entries in BioLiP:

Chemical formula:

C9 H9 B O4

InChI:

InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+

InChIKey:

QCHIEOGZUMAQKI-SNAWJCMRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B(c1cccc(c1)/C=C/C(=O)O)(O)O
CACTVS 3.385	OB(O)c1cccc(C=CC(O)=O)c1
OpenEye OEToolkits 2.0.7	B(c1cccc(c1)C=CC(=O)O)(O)O
CACTVS 3.385	OB(O)c1cccc(/C=C/C(O)=O)c1

Name:

(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid

ChEMBL:

CHEMBL140747

ZINC:

ZINC000169747023

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).