BioLiP

PDB

BioLiP

PDB CCD ID:

6YV

Number of entries in BioLiP:

Chemical formula:

C9 H9 B O4

InChI:

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

InChIKey:

OPFDGNUJQALQFL-AATRIKPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	B(c1ccccc1C=CC(=O)O)(O)O
OpenEye OEToolkits 2.0.5	B(c1ccccc1/C=C/C(=O)O)(O)O
CACTVS 3.385	OB(O)c1ccccc1C=CC(O)=O
CACTVS 3.385	OB(O)c1ccccc1\C=C\C(O)=O

Name:

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

ZINC:

ZINC000169747029

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).