BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTV

Number of entries in BioLiP:

Chemical formula:

C23 H23 N7 S2

InChI:

InChI=1S/C23H23N7S2/c24-20(22-27-10-12-31-22)29-18-6-4-16(5-7-18)8-9-26-15-17-2-1-3-19(14-17)30-21(25)23-28-11-13-32-23/h1-7,10-14,26H,8-9,15H2,(H2,24,29)(H2,25,30)

InChIKey:

PUUAGBWXELPIEB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)NC(=N)c2nccs2)CNCCc3ccc(cc3)NC(=N)c4nccs4
CACTVS 3.385	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccn3)c2)cc1)c4sccn4
OpenEye OEToolkits 3.1.0.0	[H]/N=C(\c1nccs1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N\[H])/c4nccs4
ACDLabs 14.52	N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1nccs1)c1nccs1

Name:

N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide

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).