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BioLiP

PDB CCD ID: 0LM
Number of entries in BioLiP: 2
Chemical formula: C18 H25 Cl F N3 O2
InChI: InChI=1S/C18H25ClFN3O2/c1-17(2)9-12(10-18(3,4)23(17)5)22-16(25)15(24)21-11-6-7-13(19)14(20)8-11/h6-8,12H,9-10H2,1-5H3,(H,21,24)(H,22,25)
InChIKey: BDBJXDJHRQCGDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c2)F)Cl)C
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC2CC(N(C)C(C)(C)C2)(C)C
CACTVS 3.370CN1C(C)(C)CC(CC1(C)C)NC(=O)C(=O)Nc2ccc(Cl)c(F)c2
Name:N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
ChEMBL: CHEMBL1645118
ZINC: ZINC000052913585
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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