BioLiP

PDB

BioLiP

PDB CCD ID:

A1JLW

Number of entries in BioLiP:

Chemical formula:

C9 H8 B O3

InChI:

InChI=1S/C9H10BO3/c11-9(12)5-8-6-3-1-2-4-7(6)10-13-8/h1-4,8H,5,10H2,(H,11,12)/q-1/t8-/m1/s1

InChIKey:

WSUGZMHWDLEWLO-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1c2ccccc2[C@H](O1)CC(=O)O
OpenEye OEToolkits 2.0.7	[B-]1c2ccccc2C(O1)CC(=O)O
CACTVS 3.385	OC(=O)C[C@H]1O[B-]c2ccccc12
CACTVS 3.385	OC(=O)C[CH]1O[B-]c2ccccc12

Name:

2-[(9~{R})-8-oxa-7-boranidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]ethanoic 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).