data_GJU
#

_chem_comp.id                                   GJU
_chem_comp.name                                 "9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H13 Cl F2 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-01
_chem_comp.pdbx_modified_date                   2021-08-27
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       354.742
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GJU
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7CWG
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
GJU  N1   N1   N   0  1  Y  N  N   0.534  154.300  -11.797  -4.950  -0.837  -0.559  N1    GJU   1  
GJU  C2   C1   C   0  1  Y  N  N   0.838  153.046  -12.112  -4.632   0.394  -0.198  C2    GJU   2  
GJU  N3   N2   N   0  1  Y  N  N   1.367  152.078  -11.375  -3.437   0.711   0.256  N3    GJU   3  
GJU  C4   C2   C   0  1  Y  N  N   1.604  152.504  -10.129  -2.488  -0.213   0.370  C4    GJU   4  
GJU  C5   C3   C   0  1  Y  N  N   1.350  153.769   -9.633  -2.777  -1.538  -0.001  C5    GJU   5  
GJU  C6   C4   C   0  1  Y  N  N   0.785  154.694  -10.530  -4.066  -1.827  -0.479  C6    GJU   6  
GJU  N7   N3   N   0  1  Y  N  N   2.140  151.791   -9.083  -1.183  -0.215   0.792  N7    GJU   7  
GJU  C8   C5   C   0  1  Y  N  N   2.171  152.659   -8.023  -0.717  -1.491   0.676  C8    GJU   8  
GJU  N9   N4   N   0  1  Y  N  N   1.715  153.856   -8.299  -1.654  -2.265   0.211  N9    GJU   9  
GJU  N10  N5   N   0  1  N  N  N   0.460  155.948  -10.198  -4.408  -3.113  -0.859  N10   GJU  10  
GJU  CL1  CL1  CL  0  0  N  N  N   0.470  152.596  -13.748  -5.835   1.639  -0.327  CL11  GJU  11  
GJU  C12  C6   C   0  1  N  N  S   2.599  150.383   -9.137  -0.428   0.943   1.278  C12   GJU  12  
GJU  C13  C7   C   0  1  Y  N  N   1.421  149.439   -9.287   0.772   1.166   0.395  C13   GJU  13  
GJU  N14  N6   N   0  1  Y  N  N   1.561  148.467  -10.199   0.699   2.032  -0.598  N14   GJU  14  
GJU  C15  C8   C   0  1  Y  N  N   0.514  147.650  -10.396   1.722   2.263  -1.399  C15   GJU  15  
GJU  C16  C9   C   0  1  Y  N  N  -0.683  147.747   -9.714   2.919   1.600  -1.225  C16   GJU  16  
GJU  C17  C10  C   0  1  Y  N  N  -0.799  148.747   -8.758   3.038   0.678  -0.188  C17   GJU  17  
GJU  C18  C11  C   0  1  Y  N  N   0.263  149.609   -8.536   1.937   0.467   0.638  C18   GJU  18  
GJU  O19  O1   O   0  1  N  N  N  -1.871  149.045   -7.958   4.200   0.005   0.016  O19   GJU  19  
GJU  C20  C12  C   0  1  N  N  N  -3.080  148.287   -8.097   5.279   0.289  -0.877  C20   GJU  20  
GJU  C21  C13  C   0  1  N  N  N  -3.645  148.300   -6.652   6.494  -0.558  -0.493  C21   GJU  21  
GJU  F22  F1   F   0  1  N  N  N  -2.670  147.963   -5.765   6.880  -0.253   0.817  F22   GJU  22  
GJU  F23  F2   F   0  1  N  N  N  -4.031  149.560   -6.318   6.163  -1.914  -0.578  F23   GJU  23  
GJU  C24  C14  C   0  1  N  N  N   3.417  150.024   -7.900   0.036   0.683   2.713  C24   GJU  24  
GJU  H1   H1   H   0  1  N  N  N   2.539  152.381   -7.046   0.281  -1.812   0.933  H1    GJU  25  
GJU  H2   H2   H   0  1  N  N  N   0.062  156.411  -10.990  -5.301  -3.301  -1.187  H2    GJU  26  
GJU  H3   H3   H   0  1  N  N  N  -0.206  155.933   -9.452  -3.754  -3.827  -0.796  H3    GJU  27  
GJU  H4   H4   H   0  1  N  N  N   3.247  150.261  -10.018  -1.065   1.827   1.256  H4    GJU  28  
GJU  H5   H5   H   0  1  N  N  N   0.614  146.868  -11.134   1.621   2.979  -2.201  H5    GJU  29  
GJU  H6   H6   H   0  1  N  N  N  -1.499  147.070   -9.917   3.753   1.793  -1.884  H6    GJU  30  
GJU  H7   H7   H   0  1  N  N  N   0.193  150.394   -7.798   1.992  -0.237   1.455  H7    GJU  31  
GJU  H8   H8   H   0  1  N  N  N  -3.774  148.770   -8.801   4.978   0.052  -1.897  H8    GJU  32  
GJU  H9   H9   H   0  1  N  N  N  -2.871  147.261   -8.434   5.537   1.346  -0.810  H9    GJU  33  
GJU  H10  H10  H   0  1  N  N  N  -4.490  147.598   -6.601   7.317  -0.341  -1.174  H10   GJU  34  
GJU  H11  H11  H   0  1  N  N  N   4.266  150.718   -7.807   0.597   1.545   3.074  H11   GJU  35  
GJU  H12  H12  H   0  1  N  N  N   2.781  150.100   -7.005  -0.833   0.522   3.352  H12   GJU  36  
GJU  H13  H13  H   0  1  N  N  N   3.793  148.995   -7.996   0.672  -0.201   2.735  H13   GJU  37  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
GJU  CL1  C2   SING  N  N   1  
GJU  C2   N1   DOUB  Y  N   2  
GJU  C2   N3   SING  Y  N   3  
GJU  N1   C6   SING  Y  N   4  
GJU  N3   C4   DOUB  Y  N   5  
GJU  C6   N10  SING  N  N   6  
GJU  C6   C5   DOUB  Y  N   7  
GJU  C15  N14  SING  Y  N   8  
GJU  C15  C16  DOUB  Y  N   9  
GJU  N14  C13  DOUB  Y  N  10  
GJU  C4   C5   SING  Y  N  11  
GJU  C4   N7   SING  Y  N  12  
GJU  C16  C17  SING  Y  N  13  
GJU  C5   N9   SING  Y  N  14  
GJU  C13  C12  SING  N  N  15  
GJU  C13  C18  SING  Y  N  16  
GJU  C12  N7   SING  N  N  17  
GJU  C12  C24  SING  N  N  18  
GJU  N7   C8   SING  Y  N  19  
GJU  C17  C18  DOUB  Y  N  20  
GJU  C17  O19  SING  N  N  21  
GJU  N9   C8   DOUB  Y  N  22  
GJU  C20  O19  SING  N  N  23  
GJU  C20  C21  SING  N  N  24  
GJU  C21  F23  SING  N  N  25  
GJU  C21  F22  SING  N  N  26  
GJU  C8   H1   SING  N  N  27  
GJU  N10  H2   SING  N  N  28  
GJU  N10  H3   SING  N  N  29  
GJU  C12  H4   SING  N  N  30  
GJU  C15  H5   SING  N  N  31  
GJU  C16  H6   SING  N  N  32  
GJU  C18  H7   SING  N  N  33  
GJU  C20  H8   SING  N  N  34  
GJU  C20  H9   SING  N  N  35  
GJU  C21  H10  SING  N  N  36  
GJU  C24  H11  SING  N  N  37  
GJU  C24  H12  SING  N  N  38  
GJU  C24  H13  SING  N  N  39  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
GJU  InChI             InChI                 1.03   "InChI=1S/C14H13ClF2N6O/c1-7(9-4-8(2-3-19-9)24-5-10(16)17)23-6-20-11-12(18)21-14(15)22-13(11)23/h2-4,6-7,10H,5H2,1H3,(H2,18,21,22)/t7-/m0/s1"  
GJU  InChIKey          InChI                 1.03   MMMUNMQNRGXDNZ-ZETCQYMHSA-N  
GJU  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](n1cnc2c(N)nc(Cl)nc12)c3cc(OCC(F)F)ccn3"  
GJU  SMILES            CACTVS                3.385  "C[CH](n1cnc2c(N)nc(Cl)nc12)c3cc(OCC(F)F)ccn3"  
GJU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](c1cc(ccn1)OCC(F)F)n2cnc3c2nc(nc3N)Cl"  
GJU  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1cc(ccn1)OCC(F)F)n2cnc3c2nc(nc3N)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          GJU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GJU  "Create component"  2020-09-01  PDBJ  
GJU  "Initial release"   2021-09-01  RCSB  
##
