BioLiP

PDB

BioLiP

PDB CCD ID:

2KN

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O3

InChI:

InChI=1S/C15H21N3O3/c1-4-16-13(19)10-7-11(14(20)17-5-2)9-12(8-10)15(21)18-6-3/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)

InChIKey:

OHEQFYRYAKNXEC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCC)c1cc(cc(C(=O)NCC)c1)C(=O)NCC
CACTVS 3.385 OpenEye OEToolkits 1.7.6	CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC

Name:

N,N',N''-triethylbenzene-1,3,5-tricarboxamide

ZINC:

ZINC000013376127

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).