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BioLiP

PDB CCD ID: P9K
Number of entries in BioLiP: 4
Chemical formula: C22 H19 F3 N6 O3 S
InChI: InChI=1S/C22H19F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,11-12H,10H2,1-2H3,(H,29,32)(H,27,28,30)/b26-11+
InChIKey: MONLGZGTNBTOCO-KBKYJPHKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1ccccc1/C=N/c2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
CACTVS 3.385CN(c1ccccc1C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1ccccc1C=Nc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
Name:N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide
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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