BioLiP

PDB

BioLiP

PDB CCD ID:

487

Number of entries in BioLiP:

Chemical formula:

C13 H24 N6

InChI:

InChI=1S/C13H24N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h10H,4-9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1

InChIKey:

VXAHGJQOHMSESG-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(c1nc(nc(n1)N(C)C)N)N2CCCCCC2
OpenEye OEToolkits 1.9.2	C[C@@H](c1nc(nc(n1)N(C)C)N)N2CCCCCC2
CACTVS 3.385	C[CH](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
CACTVS 3.385	C[C@H](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
ACDLabs 12.01	n1c(nc(nc1C(N2CCCCCC2)C)N(C)C)N

Name:

6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine

ZINC:

ZINC000009722332

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).