BioLiP

PDB

BioLiP

PDB CCD ID:

CK7

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/h2-7H,1H3,(H2,15,17)(H,16,18,19)

InChIKey:

DYTKVFHLKPDNRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
OpenEye OEToolkits 1.5.0	Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
ACDLabs 10.04	[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)N)ccn3

Name:

[4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE

ChEMBL:

CHEMBL298445

DrugBank:

DB02833

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).