BioLiP

PDB

BioLiP

PDB CCD ID:

DXO

Number of entries in BioLiP:

Chemical formula:

C16 H21 N5 S

InChI:

InChI=1S/C16H21N5S/c1-11-5-4-6-12(2)13(11)14-18-15(20-16(19-14)22-3)21-9-7-17-8-10-21/h4-6,17H,7-10H2,1-3H3

InChIKey:

BTBDLXYXRSAUSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C
CACTVS 3.385	CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3
OpenEye OEToolkits 1.7.6	Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C

Name:

2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE

ChEMBL:

CHEMBL3414690

ZINC:

ZINC000221483075

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).