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BioLiP

PDB CCD ID: 74B
Number of entries in BioLiP: 1
Chemical formula: C17 H19 F6 N3 O S
InChI: InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
InChIKey: KXRWMDHPUURSND-USBNGQNGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F
OpenEye OEToolkits 2.0.5c1c(c(cc(c1C23COC(CC2CSC(=N3)N)CF)F)F)CNCC(F)(F)F
OpenEye OEToolkits 2.0.5c1c(c(cc(c1[C@]23CO[C@H](C[C@H]2CSC(=N3)N)CF)F)F)CNCC(F)(F)F
CACTVS 3.385NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F
ACDLabs 12.01O2C(CC3C(c1c(cc(c(c1)CNCC(F)(F)F)F)F)(C2)N=C(SC3)N)CF
Name:(4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
ChEMBL: CHEMBL3673194
ZINC: ZINC000147752806
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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