BioLiP

PDB

BioLiP

PDB CCD ID:

ARR

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl N3 S

InChI:

InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)

InChIKey:

ZZVGLDBDDYESAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(c1cccs1)Nc2ccc(cc2)CCNCc3cccc(c3)Cl
ACDLabs 10.04	Clc1cccc(c1)CNCCc3ccc(NC(=[N@H])c2sccc2)cc3
OpenEye OEToolkits 1.5.0	[H]/N=C(/c1cccs1)\Nc2ccc(cc2)CCNCc3cccc(c3)Cl
CACTVS 3.341	Clc1cccc(CNCCc2ccc(NC(=N)c3sccc3)cc2)c1

Name:

N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE;
N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-THIOPHECARBOXAMIDINE

ChEMBL:

CHEMBL293212

DrugBank:

DB03449

ZINC:

ZINC000001895591

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).