BioLiP

PDB

BioLiP

PDB CCD ID:

LH2

Number of entries in BioLiP:

Chemical formula:

C16 H18 B N3 O2

InChI:

InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1

InChIKey:

GGBMYYYFHLXGRH-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)NC[C@@H]2Cc3ccccc3B(O2)O)/N
OpenEye OEToolkits 2.0.7	B1(c2ccccc2CC(O1)CNc3ccc(cc3)C(=N)N)O
CACTVS 3.385	NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O2)cc1
CACTVS 3.385	NC(=N)c1ccc(NC[C@@H]2Cc3ccccc3B(O)O2)cc1

Name:

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