BioLiP

PDB

BioLiP

PDB CCD ID:

16X

Number of entries in BioLiP:

Chemical formula:

C14 H12 N6 O2 S

InChI:

InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20-21-22-20/h2-7H,1H3,(H2,15,17)(H,16,18,19)

InChIKey:

ZESXKVDYAMYFKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)n4oo4)n2
OpenEye OEToolkits 1.6.1	Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)n4oo4
ACDLabs 10.04	n2c(c1sc(nc1C)N)ccnc2Nc4cccc(N3OO3)c4

Name:

4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine

ZINC:

ZINC000038792293

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).