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BioLiP Library

PDB CCD ID: C86
Number of entries in BioLiP: 1
Chemical formula: C18 H16 F5 N5 O2 S
InChI: InChI=1S/C18H16F5N5O2S/c1-17(5-13(18(21,22)23)31-16(24)28-17)10-4-9(2-3-11(10)20)27-15(29)12-6-26-14(7-25-12)30-8-19/h2-4,6-7,13H,5,8H2,1H3,(H2,24,28)(H,27,29)/t13-,17-/m0/s1
InChIKey: JRPAQOLQALFUAQ-GUYCJALGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF
OpenEye OEToolkits 2.0.6CC1(CC(SC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF
CACTVS 3.385C[C]1(C[CH](SC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F
CACTVS 3.385C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F
Name:N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
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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