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BioLiP

PDB CCD ID: 2KN
Number of entries in BioLiP: 0
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:
SoftwareSMILES
ACDLabs 12.01O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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