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BioLiP

PDB CCD ID: 0LY
Number of entries in BioLiP: 3
Chemical formula: C17 H24 Br N3 O2
InChI: InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
InChIKey: QQRFLGRIDNNARB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Br)C
CACTVS 3.370CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Br)cc2
ACDLabs 12.01Brc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C
Name:N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide;
NBD-557
ChEMBL: CHEMBL594768
ZINC: ZINC000003178194
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).
  • 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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