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BioLiP

PDB CCD ID: VMW
Number of entries in BioLiP: 2
Chemical formula: C25 H21 F6 N3 O2
InChI: InChI=1S/C25H21F6N3O2/c1-14-10-16(12-18(11-14)25(29,30)31)21(23(36)34(2)3)33-22(35)20-13-32-9-8-19(20)15-4-6-17(7-5-15)24(26,27)28/h4-13,21H,1-3H3,(H,33,35)/t21-/m0/s1
InChIKey: KPDNRBOZALCFHR-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)C(F)(F)F)C(C(=O)N(C)C)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(C)cc(c3)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(C)cc(c3)C(F)(F)F
ACDLabs 12.01O=C(NC(c1cc(C)cc(c1)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)N(C)C)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
Name:N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-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).
  • 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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