BioLiP

PDB

BioLiP

PDB CCD ID:

29N

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370 OpenEye OEToolkits 1.7.6	CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
ACDLabs 12.01	O=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).