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BioLiP

PDB CCD ID: 3VP
Number of entries in BioLiP: 1
Chemical formula: C14 H15 F3 N2 O S
InChI: InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1
InChIKey: HUZWRILIHNBINL-HNXYLICVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(c(F)c1)C32N=C(SCC3CC(OC2)CF)N
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)CF
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N)CF
CACTVS 3.385NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3ccc(F)cc3F
CACTVS 3.385NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3ccc(F)cc3F
Name:(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
ChEMBL: CHEMBL3414701
ZINC: ZINC000169711643
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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