BioLiP

PDB

BioLiP

PDB CCD ID:

16K

Number of entries in BioLiP:

Chemical formula:

C15 H13 N5 O2 S

InChI:

InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)

InChIKey:

DEIGLICSSNUYPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
CACTVS 3.370	Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
ACDLabs 12.01	[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)C)ccn3

Name:

4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

ChEMBL:

CHEMBL45408

ZINC:

ZINC000013559871

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).