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BioLiP

PDB CCD ID: GIH
Number of entries in BioLiP: 4
Chemical formula: C22 H25 F N5 O5 P
InChI: InChI=1S/C22H25FN5O5P/c1-32-34(31,33-2)16-10-26-22(27-18-12-5-3-11(4-6-12)17(18)21(29)30)28-19(16)15-9-25-20-14(15)7-13(23)8-24-20/h7-12,17-18H,3-6H2,1-2H3,(H,24,25)(H,29,30)(H,26,27,28)/t11-,12+,17-,18-/m0/s1
InChIKey: HZZFRSXJRJLLCP-CMKMFDCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COP(=O)(c1cnc(nc1c2c[nH]c3c2cc(cn3)F)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)OC
CACTVS 3.385CO[P](=O)(OC)c1cnc(N[CH]2C3CCC(CC3)[CH]2C(O)=O)nc1c4c[nH]c5ncc(F)cc45
CACTVS 3.385CO[P](=O)(OC)c1cnc(N[C@H]2C3CCC(CC3)[C@@H]2C(O)=O)nc1c4c[nH]c5ncc(F)cc45
OpenEye OEToolkits 2.0.7COP(=O)(c1cnc(nc1c2c[nH]c3c2cc(cn3)F)NC4C5CCC(C4C(=O)O)CC5)OC
Name:(2~{S},3~{S})-3-[[5-dimethoxyphosphoryl-4-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
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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