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BioLiP

PDB CCD ID: 2VH
Number of entries in BioLiP: 2
Chemical formula: C17 H19 F3 N4 O3 S
InChI: InChI=1S/C17H19F3N4O3S/c1-28(25,26)24-6-9-5-23(7-16(9)22-24)10-2-15(21)17(27-8-10)11-3-13(19)14(20)4-12(11)18/h3-4,6,10,15,17H,2,5,7-8,21H2,1H3/t10-,15+,17-/m1/s1
InChIKey: MHALHPKVYBFTTL-TYFHEEPYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)n1cc2CN(Cc2n1)[CH]3CO[CH]([CH](N)C3)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.7.6CS(=O)(=O)n1cc2c(n1)CN(C2)C3CC(C(OC3)c4cc(c(cc4F)F)F)N
ACDLabs 12.01O=S(=O)(n1nc2c(c1)CN(C2)C3CC(N)C(OC3)c4cc(F)c(F)cc4F)C
OpenEye OEToolkits 1.7.6CS(=O)(=O)n1cc2c(n1)CN(C2)[C@@H]3C[C@@H]([C@H](OC3)c4cc(c(cc4F)F)F)N
CACTVS 3.385C[S](=O)(=O)n1cc2CN(Cc2n1)[C@H]3CO[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F
Name:(2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine
ZINC: ZINC000096177956
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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