BioLiP

PDB

BioLiP

PDB CCD ID:

45O

Number of entries in BioLiP:

Chemical formula:

C13 H24 N6

InChI:

InChI=1S/C13H24N6/c1-9-5-10(2)7-19(6-9)8-11-15-12(14)17-13(16-11)18(3)4/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)/t9-,10+

InChIKey:

XCUJQKCZUHQRMB-AOOOYVTPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C[C@@H]1C[C@@H](CN(C1)Cc2nc(nc(n2)N(C)C)N)C
CACTVS 3.385	C[CH]1C[CH](C)CN(C1)Cc2nc(N)nc(n2)N(C)C
CACTVS 3.385	C[C@H]1C[C@@H](C)CN(C1)Cc2nc(N)nc(n2)N(C)C
OpenEye OEToolkits 1.9.2	CC1CC(CN(C1)Cc2nc(nc(n2)N(C)C)N)C
ACDLabs 12.01	n1c(nc(nc1N(C)C)N)CN2CC(CC(C2)C)C

Name:

6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine

ZINC:

ZINC000014245112

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).