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BioLiP

PDB CCD ID: X3O
Number of entries in BioLiP: 28
Chemical formula: C25 H21 F9 N3 O2 P S
InChI: InChI=1S/C25H21F9N3O2PS/c1-22(2,21(38)35-11-12-41-18-6-4-3-5-17(18)25(32,33)34)40(39,19-9-7-15(13-36-19)23(26,27)28)20-10-8-16(14-37-20)24(29,30)31/h3-10,13-14H,11-12H2,1-2H3,(H,35,38)
InChIKey: YZQNSGLJZOYKHY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P](=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F
ACDLabs 12.01O=P(c1ccc(cn1)C(F)(F)F)(c1ccc(cn1)C(F)(F)F)C(C)(C)C(=O)NCCSc1ccccc1C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F
CACTVS 3.385CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P@@](=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F
Name:2-{bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl}-2-methyl-N-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)propanamide
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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