BioLiP

PDB

BioLiP

PDB CCD ID:

XR9

Number of entries in BioLiP:

Chemical formula:

C8 H6 B N O2

InChI:

InChI=1S/C8H7BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8-9,11H/q-1/t8-,9-/m1/s1

InChIKey:

MIKWUCWNKLNUEG-RKDXNWHRSA-N

SMILES:

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

Name:

(9S)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile

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).