BioLiP

PDB

BioLiP

PDB CCD ID:

RH5

Number of entries in BioLiP:

Chemical formula:

C21 H20 B N3 O3

InChI:

InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m1/s1

InChIKey:

YENXZRUMZHNJKP-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
CACTVS 3.385	NC(=N)c1ccc(cc1OCc2cccnc2)[C@H]3Cc4ccccc4B(O)O3
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1ccc(cc1OCc2cccnc2)[C@H]3Cc4ccccc4B(O3)O)\N
OpenEye OEToolkits 2.0.7	B1(c2ccccc2CC(O1)c3ccc(c(c3)OCc4cccnc4)C(=N)N)O

Name:

4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)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).