SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C15 H17 N7 S

InChI:

InChI=1S/C15H17N7S/c1-10-4-3-5-11(8-10)18-14-20-12(19-13(16)21-14)9-23-15-17-6-7-22(15)2/h3-8H,9H2,1-2H3,(H3,16,18,19,20,21)

InChIKey:

AJMVTEFCEYDLAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)Nc2nc(nc(n2)N)CSc3nccn3C

Name:

6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

ChEMBL:

ZINC:

ZINC000018069104

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).