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BioLiP Library

PDB CCD ID: A1H2C
Number of entries in BioLiP: 1
Chemical formula: C23 H22 F3 N2 O2 P
InChI: InChI=1S/C23H22F3N2O2P/c1-31(2,30)20-6-4-3-5-16(20)13-17(14-27)21(29)28-15-22(11-12-22)18-7-9-19(10-8-18)23(24,25)26/h3-10,13H,11-12,15H2,1-2H3,(H,28,29)
InChIKey: OMAUAIOHGJMUIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[P](C)(=O)c1ccccc1C=C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7CP(=O)(C)c1ccccc1C=C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
CACTVS 3.385C[P](C)(=O)c1ccccc1\C=C(/C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7CP(=O)(C)c1ccccc1/C=C(\C#N)/C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
Name:(~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide
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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