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BioLiP

PDB CCD ID: VML
Number of entries in BioLiP: 2
Chemical formula: C24 H19 F6 N3 O2
InChI: InChI=1S/C24H19F6N3O2/c1-33(2)22(35)20(15-4-3-5-17(12-15)24(28,29)30)32-21(34)19-13-31-11-10-18(19)14-6-8-16(9-7-14)23(25,26)27/h3-13,20H,1-2H3,(H,32,34)/t20-/m0/s1
InChIKey: ZMELGOOSPVFBKG-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7CN(C)C(=O)C(c1cccc(c1)C(F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F
ACDLabs 12.01O=C(NC(c1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F
Name:N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
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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