SEQ2FUN

BioLiP

PDB CCD ID: AOO
Number of entries in BioLiP: 1
Chemical formula: C9 H17 N5 O
InChI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
InChIKey: PXWUKZGIHQRDHL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCNc1nc(NC(C)C)nc(OC)n1
OpenEye OEToolkits 1.7.0CCNc1nc(nc(n1)OC)NC(C)C
ACDLabs 12.01O(c1nc(nc(n1)NC(C)C)NCC)C
Name:N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine;
Atraton
ChEMBL: CHEMBL1231002
ZINC: ZINC000001635497
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).