SEQ2FUN

BioLiP

PDB CCD ID: 29N
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N3 O3
InChI: InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3
InChIKey: AEPJNZPJFYDQLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6
CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
ACDLabs 12.01O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC
Name:1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one;
1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form
ZINC: ZINC000000409880

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).