BioLiP

PDB

BioLiP

PDB CCD ID:

SBZ

Number of entries in BioLiP:

Chemical formula:

C10 H14 B N2 O3

InChI:

InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1

InChIKey:

XCLFQXCQQHVLJQ-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O(B1OCCO1)Cc2ccc(C(=[NH2+])\N)cc2
CACTVS 3.341	NC(=[NH2+])c1ccc(COB2OCCO2)cc1
OpenEye OEToolkits 1.5.0	B1(OCCO1)OCc2ccc(cc2)C(=[NH2+])N

Name:

[4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE

DrugBank:

DB04109

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).