BioLiP

PDB

BioLiP

PDB CCD ID:

J00

Number of entries in BioLiP:

Chemical formula:

C10 H9 B O4

InChI:

InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m1/s1

InChIKey:

BRBGRVSFRVLGNY-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B1(c2ccccc2C(O1)C(=C)C(=O)O)O
OpenEye OEToolkits 2.0.7	B1(c2ccccc2[C@H](O1)C(=C)C(=O)O)O
CACTVS 3.385	OB1O[C@H](C(=C)C(O)=O)c2ccccc12
CACTVS 3.385	OB1O[CH](C(=C)C(O)=O)c2ccccc12

Name:

2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid;
(S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid

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).