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BioLiP

PDB CCD ID: X3G
Number of entries in BioLiP: 2
Chemical formula: C23 H28 F N5 O4 S
InChI: InChI=1S/C23H28FN5O4S/c1-14-7-18(8-15(2)21(14)33-34(4,31)32)26-23-25-9-20(24)22(27-23)29-10-16(3)17(12-29)11-28-6-5-19(30)13-28/h7-10,12,19,30H,5-6,11,13H2,1-4H3,(H,25,26,27)/t19-/m1/s1
InChIKey: JEDIVKVRGQEZRX-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CCC(C4)O)C)F
CACTVS 3.385Cc1cn(cc1CN2CC[CH](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F
CACTVS 3.385Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F
ACDLabs 12.01O=S(=O)(Oc1c(cc(cc1C)Nc2ncc(F)c(n2)n3cc(c(c3)C)CN4CCC(O)C4)C)C
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H](C4)O)C)F
Name:4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate
ZINC: ZINC000115870838
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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