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BioLiP

PDB CCD ID: TFK
Number of entries in BioLiP: 1
Chemical formula: C20 H23 F3 N4 O5 S
InChI: InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKey: MYFMPKCOIMRDDD-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)C(F)(F)F)C(C)C)CN1C(=CC=C(C1=O)NS(=O)(=O)NC)c2ccccc2
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NS(=O)(=O)NC)c2ccccc2
CACTVS 3.341CN[S](=O)(=O)NC1=CC=C(N(CC(=O)N[CH](C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NS(=O)(=O)NC)c2ccccc2
CACTVS 3.341CN[S](=O)(=O)NC1=CC=C(N(CC(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2
Name:3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE
DrugBank: DB08614
ZINC: ZINC000003870910
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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