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BioLiP

PDB CCD ID: C7X
Number of entries in BioLiP: 1
Chemical formula: C23 H21 F2 N5 O2 S
InChI: InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23+/m0/s1
InChIKey: BCDWEYSMCDBNJS-GAJHUEQPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]1([C@@H](CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
CACTVS 3.385C[C@@]1(N=C(N)SC[C@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
OpenEye OEToolkits 2.0.6CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
CACTVS 3.385C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
Name:N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
ChEMBL: CHEMBL4463201
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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