BioLiP

PDB

BioLiP

PDB CCD ID:

LH8

Number of entries in BioLiP:

Chemical formula:

C15 H15 B N2 O2

InChI:

InChI=1S/C15H15BN2O2/c17-15(18)11-7-5-10(6-8-11)14-9-12-3-1-2-4-13(12)16(19)20-14/h1-8,14,19H,9H2,(H3,17,18)/t14-/m0/s1

InChIKey:

CSHJPLOWTAYIGQ-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1ccc(cc1)[C@@H]2Cc3ccccc3B(O2)O)\N
OpenEye OEToolkits 2.0.7	B1(c2ccccc2CC(O1)c3ccc(cc3)C(=N)N)O
CACTVS 3.385	NC(=N)c1ccc(cc1)[CH]2Cc3ccccc3B(O)O2
CACTVS 3.385	NC(=N)c1ccc(cc1)[C@@H]2Cc3ccccc3B(O)O2

Name:

4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide

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).