BioLiP

PDB

BioLiP

PDB CCD ID:

2QG

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl N5 O

InChI:

InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)

InChIKey:

BOIPLTNGIAPDBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc2ccc(OCCCCCC/N=C(\NC#N)Nc1ccncc1)cc2
OpenEye OEToolkits 1.7.6	c1cc(ccc1OCCCCCC/N=C(\NC#N)/Nc2ccncc2)Cl
CACTVS 3.385	Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1
OpenEye OEToolkits 1.7.6	c1cc(ccc1OCCCCCCN=C(NC#N)Nc2ccncc2)Cl

Name:

2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine

ChEMBL:

CHEMBL17289

DrugBank:

DB12980

ZINC:

ZINC000013282570

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).