BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZB

Number of entries in BioLiP:

Chemical formula:

C18 H16 F N5 O S

InChI:

InChI=1S/C18H16FN5OS/c1-10-15(26-18(22-10)24-17(20)21)12-3-2-4-14(9-12)23-16(25)11-5-7-13(19)8-6-11/h2-9H,1H3,(H,23,25)(H4,20,21,22,24)

InChIKey:

HULFYSCAJVTAAR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\Nc1nc(c(s1)c2cccc(c2)NC(=O)c3ccc(cc3)F)C
ACDLabs 12.01	Cc1nc(NC(N)=N)sc1c1cccc(NC(=O)c2ccc(F)cc2)c1
CACTVS 3.385	Cc1nc(NC(N)=N)sc1c2cccc(NC(=O)c3ccc(F)cc3)c2
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)NC(=N)N)c2cccc(c2)NC(=O)c3ccc(cc3)F

Name:

N-[(3M)-3-(2-carbamimidamido-4-methyl-1,3-thiazol-5-yl)phenyl]-4-fluorobenzamide

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).