SEQ2FUN

BioLiP

PDB CCD ID: VN2
Number of entries in BioLiP: 2
Chemical formula: C34 H21 F9 N4 O2
InChI: InChI=1S/C34H21F9N4O2/c35-32(36,37)22-8-4-19(5-9-22)25-12-14-44-17-27(25)30(48)47-29(21-2-1-3-24(16-21)34(41,42)43)31(49)46-28-18-45-15-13-26(28)20-6-10-23(11-7-20)33(38,39)40/h1-18,29H,(H,46,49)(H,47,48)/t29-/m0/s1
InChIKey: BXBAJPGXWPVCNU-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cnccc1c1ccc(cc1)C(F)(F)F)C(NC(=O)c1cnccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)Nc2cnccc2c3ccc(cc3)C(F)(F)F)NC(=O)c4cnccc4c5ccc(cc5)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[C@@H](NC(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C(C(=O)Nc2cnccc2c3ccc(cc3)C(F)(F)F)NC(=O)c4cnccc4c5ccc(cc5)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[CH](NC(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F
Name:N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).