data_GQ9
#

_chem_comp.id                                   GQ9
_chem_comp.name                                 "6-chloranyl-9-[(2-phenyl-1,3-oxazol-5-yl)methyl]purin-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H11 Cl N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-16
_chem_comp.pdbx_modified_date                   2021-07-23
_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                       326.740
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GQ9
_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       7D26
_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
GQ9  C13  C1   C   0  1  Y  N  N  -5.266  32.699  23.928  -2.796   0.870  -0.026  C13  GQ9   1  
GQ9  C15  C2   C   0  1  Y  N  N  -5.319  34.627  22.972  -1.613   2.671   0.035  C15  GQ9   2  
GQ9  C17  C3   C   0  1  Y  N  N  -5.626  31.409  24.607  -3.866  -0.117   0.230  C17  GQ9   3  
GQ9  C20  C4   C   0  1  Y  N  N  -6.162  29.093  25.966  -5.870  -1.967   0.711  C20  GQ9   4  
GQ9  C21  C5   C   0  1  Y  N  N  -4.854  29.394  25.661  -4.833  -2.283  -0.148  C21  GQ9   5  
GQ9  C22  C6   C   0  1  Y  N  N  -4.586  30.576  24.981  -3.832  -1.365  -0.393  C22  GQ9   6  
GQ9  C02  C7   C   0  1  Y  N  N  -2.611  35.974  25.191   2.172   2.427   0.076  C02  GQ9   7  
GQ9  C04  C8   C   0  1  Y  N  N  -0.878  34.794  24.543   1.929   0.364  -0.666  C04  GQ9   8  
GQ9  C06  C9   C   0  1  Y  N  N   1.200  33.752  24.506   2.335  -1.883  -0.945  C06  GQ9   9  
GQ9  C08  C10  C   0  1  Y  N  N   0.595  34.902  26.401   3.728  -0.738   0.498  C08  GQ9  10  
GQ9  C09  C11  C   0  1  Y  N  N  -0.642  35.254  25.816   3.014   0.433   0.228  C09  GQ9  11  
GQ9  C11  C12  C   0  1  N  N  N  -2.725  35.001  22.892   0.281   2.066  -1.556  C11  GQ9  12  
GQ9  C16  C13  C   0  1  Y  N  N  -4.000  34.234  23.208  -0.998   1.815  -0.801  C16  GQ9  13  
GQ9  C18  C14  C   0  1  Y  N  N  -6.943  31.127  24.933  -4.911   0.193   1.102  C18  GQ9  14  
GQ9  C19  C15  C   0  1  Y  N  N  -7.201  29.938  25.604  -5.907  -0.733   1.337  C19  GQ9  15  
GQ9  N01  N1   N   0  1  Y  N  N  -1.736  35.985  26.204   3.103   1.720   0.647  N01  GQ9  16  
GQ9  N03  N2   N   0  1  Y  N  N  -2.102  35.260  24.179   1.421   1.636  -0.743  N03  GQ9  17  
GQ9  N05  N3   N   0  1  Y  N  N   0.057  34.045  23.902   1.626  -0.801  -1.225  N05  GQ9  18  
GQ9  N07  N4   N   0  1  Y  N  N   1.471  34.165  25.727   3.365  -1.857  -0.107  N07  GQ9  19  
GQ9  N10  N5   N   0  1  N  N  N   2.196  32.961  23.833   1.996  -3.081  -1.552  N10  GQ9  20  
GQ9  N14  N6   N   0  1  Y  N  N  -6.101  33.624  23.462  -2.717   2.069   0.502  N14  GQ9  21  
GQ9  O12  O1   O   0  1  Y  N  N  -4.036  33.068  23.787  -1.739   0.689  -0.836  O12  GQ9  22  
GQ9  CL2  CL1  CL  0  0  N  N  N   0.969  35.453  28.033   5.077  -0.721   1.591  CL2  GQ9  23  
GQ9  H1   H1   H   0  1  N  N  N  -5.651  35.539  22.498  -1.277   3.667   0.286  H1   GQ9  24  
GQ9  H2   H2   H   0  1  N  N  N  -6.384  28.180  26.498  -6.652  -2.688   0.899  H2   GQ9  25  
GQ9  H3   H3   H   0  1  N  N  N  -4.054  28.726  25.944  -4.807  -3.249  -0.629  H3   GQ9  26  
GQ9  H4   H4   H   0  1  N  N  N  -3.567  30.844  24.745  -3.023  -1.613  -1.064  H4   GQ9  27  
GQ9  H5   H5   H   0  1  N  N  N  -3.574  36.463  25.190   2.014   3.484   0.232  H5   GQ9  28  
GQ9  H6   H6   H   0  1  N  N  N  -2.060  34.397  22.257   0.269   1.504  -2.490  H6   GQ9  29  
GQ9  H7   H7   H   0  1  N  N  N  -2.961  35.946  22.381   0.371   3.131  -1.774  H7   GQ9  30  
GQ9  H8   H8   H   0  1  N  N  N  -7.741  31.808  24.675  -4.941   1.156   1.590  H8   GQ9  31  
GQ9  H9   H9   H   0  1  N  N  N  -8.219  29.669  25.846  -6.716  -0.494   2.011  H9   GQ9  32  
GQ9  H10  H10  H   0  1  N  N  N   1.867  32.716  22.921   2.508  -3.883  -1.363  H10  GQ9  33  
GQ9  H11  H11  H   0  1  N  N  N   3.041  33.489  23.751   1.247  -3.118  -2.167  H11  GQ9  34  
#   #
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
GQ9  C11  C16  SING  N  N   1  
GQ9  C11  N03  SING  N  N   2  
GQ9  C15  C16  DOUB  Y  N   3  
GQ9  C15  N14  SING  Y  N   4  
GQ9  C16  O12  SING  Y  N   5  
GQ9  N14  C13  DOUB  Y  N   6  
GQ9  O12  C13  SING  Y  N   7  
GQ9  N10  C06  SING  N  N   8  
GQ9  N05  C06  DOUB  Y  N   9  
GQ9  N05  C04  SING  Y  N  10  
GQ9  C13  C17  SING  N  N  11  
GQ9  N03  C04  SING  Y  N  12  
GQ9  N03  C02  SING  Y  N  13  
GQ9  C06  N07  SING  Y  N  14  
GQ9  C04  C09  DOUB  Y  N  15  
GQ9  C17  C18  DOUB  Y  N  16  
GQ9  C17  C22  SING  Y  N  17  
GQ9  C18  C19  SING  Y  N  18  
GQ9  C22  C21  DOUB  Y  N  19  
GQ9  C02  N01  DOUB  Y  N  20  
GQ9  C19  C20  DOUB  Y  N  21  
GQ9  C21  C20  SING  Y  N  22  
GQ9  N07  C08  DOUB  Y  N  23  
GQ9  C09  N01  SING  Y  N  24  
GQ9  C09  C08  SING  Y  N  25  
GQ9  C08  CL2  SING  N  N  26  
GQ9  C15  H1   SING  N  N  27  
GQ9  C20  H2   SING  N  N  28  
GQ9  C21  H3   SING  N  N  29  
GQ9  C22  H4   SING  N  N  30  
GQ9  C02  H5   SING  N  N  31  
GQ9  C11  H6   SING  N  N  32  
GQ9  C11  H7   SING  N  N  33  
GQ9  C18  H8   SING  N  N  34  
GQ9  C19  H9   SING  N  N  35  
GQ9  N10  H10  SING  N  N  36  
GQ9  N10  H11  SING  N  N  37  
#   #
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
GQ9  InChI             InChI                 1.03   "InChI=1S/C15H11ClN6O/c16-12-11-13(21-15(17)20-12)22(8-19-11)7-10-6-18-14(23-10)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,17,20,21)"  
GQ9  InChIKey          InChI                 1.03   UYTXWVZDCZPGRX-UHFFFAOYSA-N  
GQ9  SMILES_CANONICAL  CACTVS                3.385  "Nc1nc(Cl)c2ncn(Cc3oc(nc3)c4ccccc4)c2n1"  
GQ9  SMILES            CACTVS                3.385  "Nc1nc(Cl)c2ncn(Cc3oc(nc3)c4ccccc4)c2n1"  
GQ9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ncc(o2)Cn3cnc4c3nc(nc4Cl)N"  
GQ9  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ncc(o2)Cn3cnc4c3nc(nc4Cl)N"  
#
_pdbx_chem_comp_identifier.comp_id          GQ9
_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       "6-chloranyl-9-[(2-phenyl-1,3-oxazol-5-yl)methyl]purin-2-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
GQ9  "Create component"  2020-09-16  PDBJ  
GQ9  "Initial release"   2021-07-28  RCSB  
##
