BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTX

Number of entries in BioLiP:

Chemical formula:

C23 H23 N7 S2

InChI:

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

InChIKey:

SZSIFQHTAHJELX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3scnc3)c2)c1)c4scnc4
ACDLabs 14.52	N=C(Nc1cccc(c1)CCNCc1cc(ccc1)NC(=N)c1cncs1)c1cncs1
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)NC(=N)c2cncs2)CCNCc3cccc(c3)NC(=N)c4cncs4
OpenEye OEToolkits 3.1.0.0	[H]/N=C(/c1cncs1)\Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N/[H])/c4cncs4

Name:

N-[3-({[2-(3-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-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).