BioLiP

PDB

BioLiP

PDB CCD ID:

SBP

Number of entries in BioLiP:

Chemical formula:

C6 H15 B N3 O3

InChI:

InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1

InChIKey:

QHANCKHXGBJANE-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	B1(OCCO1)OCCCNC(=[NH2+])N
CACTVS 3.341	NC(=[NH2+])NCCCOB1OCCO1
ACDLabs 10.04	O(B1OCCO1)CCCNC(=[NH2+])\N

Name:

[3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE

DrugBank:

DB03129

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).