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BioLiP

PDB CCD ID: QXX
Number of entries in BioLiP: 1
Chemical formula: C14 H10 Cl F3 N2 O
InChI: InChI=1S/C14H10ClF3N2O/c15-10-3-1-2-9(6-10)7-13(21)20-12-8-19-5-4-11(12)14(16,17)18/h1-6,8H,7H2,(H,20,21)
InChIKey: LTODPBLUNCYZHX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccncc1NC(=O)Cc2cccc(Cl)c2
ACDLabs 12.01O=C(Nc1cnccc1C(F)(F)F)Cc1cccc(Cl)c1
Name:2-(3-chlorophenyl)-N-[4-(trifluoromethyl)pyridin-3-yl]acetamide
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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