BioLiP

PDB

BioLiP

PDB CCD ID:

18K

Number of entries in BioLiP:

Chemical formula:

C16 H18 N6 S

InChI:

InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)

InChIKey:

WGPQOBMGPFXDSX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N(C)C
CACTVS 3.370	CN(C)c1ccc(Nc2nccc(n2)c3sc(N)nc3C)cc1
ACDLabs 12.01	n2c(c1sc(nc1C)N)ccnc2Nc3ccc(N(C)C)cc3

Name:

N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine

ChEMBL:

CHEMBL295398

ZINC:

ZINC000013559880

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).