BioLiP

PDB

BioLiP

PDB CCD ID:

A1H8R

Number of entries in BioLiP:

Chemical formula:

C8 H10 B N O2

InChI:

InChI=1S/C8H11BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8-9,11H,5,10H2/q-1/t8-,9-/m1/s1

InChIKey:

WISNUDPFMDYYOI-RKDXNWHRSA-N

SMILES:

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

Name:

[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methanamine

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).