data_GQ6
#

_chem_comp.id                                   GQ6
_chem_comp.name                                 "6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H12 Cl N5"
_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                       273.721
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GQ6
_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       7D25
_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
GQ6  C13  C1   C   0  1  Y  N  N  -3.914  33.119  23.728  -2.386  -0.366   0.864  C13   GQ6   1  
GQ6  C15  C2   C   0  1  Y  N  N  -3.934  30.804  24.470  -3.577   1.306  -0.367  C15   GQ6   2  
GQ6  C17  C3   C   0  1  Y  N  N  -5.979  32.047  24.413  -4.175  -1.001  -0.595  C17   GQ6   3  
GQ6  C02  C4   C   0  1  Y  N  N   1.062  33.840  24.592   2.007   1.916   0.361  C02   GQ6   4  
GQ6  C04  C5   C   0  1  Y  N  N  -1.131  34.591  24.697   0.865  -0.047   0.725  C04   GQ6   5  
GQ6  C05  C6   C   0  1  Y  N  N  -0.867  35.190  25.903   1.887  -0.747   0.056  C05   GQ6   6  
GQ6  C06  C7   C   0  1  Y  N  N   0.437  35.057  26.444   2.970  -0.021  -0.447  C06   GQ6   7  
GQ6  C08  C8   C   0  1  Y  N  N  -2.952  35.572  25.400   0.405  -2.204   0.681  C08   GQ6   8  
GQ6  C12  C9   C   0  1  N  N  N  -3.163  34.382  23.234  -1.299  -0.744   1.837  C12   GQ6   9  
GQ6  C14  C10  C   0  1  Y  N  N  -3.240  31.930  24.001  -2.584   0.960   0.530  C14   GQ6  10  
GQ6  C16  C11  C   0  1  Y  N  N  -5.303  30.859  24.665  -4.372   0.326  -0.930  C16   GQ6  11  
GQ6  C18  C12  C   0  1  Y  N  N  -5.289  33.167  23.950  -3.182  -1.347   0.302  C18   GQ6  12  
GQ6  C19  C13  C   0  1  N  N  N  -6.055  29.618  25.173  -5.454   0.703  -1.909  C19   GQ6  13  
GQ6  N01  N1   N   0  1  Y  N  N   1.347  34.401  25.763   2.989   1.291  -0.276  N01   GQ6  14  
GQ6  N03  N2   N   0  1  Y  N  N  -0.151  33.914  24.036   0.963   1.270   0.854  N03   GQ6  15  
GQ6  N07  N3   N   0  1  Y  N  N  -2.434  34.863  24.402  -0.054  -0.992   1.107  N07   GQ6  16  
GQ6  N09  N4   N   0  1  Y  N  N  -2.025  35.787  26.331   1.542  -2.059   0.066  N09   GQ6  17  
GQ6  N11  N5   N   0  1  N  N  N   2.129  33.146  23.913   2.080   3.291   0.519  N11   GQ6  18  
GQ6  CL1  CL1  CL  0  0  N  N  N   0.860  35.748  28.014   4.263  -0.824  -1.282  CL10  GQ6  19  
GQ6  H1   H1   H   0  1  N  N  N  -3.397  29.891  24.680  -3.731   2.343  -0.629  H1    GQ6  20  
GQ6  H2   H2   H   0  1  N  N  N  -7.045  32.103  24.577  -4.796  -1.767  -1.035  H2    GQ6  21  
GQ6  H3   H3   H   0  1  N  N  N  -3.973  35.922  25.448  -0.102  -3.145   0.832  H3    GQ6  22  
GQ6  H4   H4   H   0  1  N  N  N  -2.467  34.126  22.421  -1.148   0.069   2.547  H4    GQ6  23  
GQ6  H5   H5   H   0  1  N  N  N  -3.875  35.143  22.881  -1.590  -1.647   2.375  H5    GQ6  24  
GQ6  H6   H6   H   0  1  N  N  N  -2.172  31.875  23.850  -1.962   1.726   0.969  H6    GQ6  25  
GQ6  H7   H7   H   0  1  N  N  N  -5.827  34.084  23.761  -3.027  -2.383   0.563  H7    GQ6  26  
GQ6  H8   H8   H   0  1  N  N  N  -6.392  29.017  24.316  -5.047   0.697  -2.921  H8    GQ6  27  
GQ6  H9   H9   H   0  1  N  N  N  -5.384  29.015  25.802  -6.271  -0.016  -1.842  H9    GQ6  28  
GQ6  H10  H10  H   0  1  N  N  N  -6.927  29.934  25.765  -5.826   1.699  -1.673  H10   GQ6  29  
GQ6  H11  H11  H   0  1  N  N  N   1.791  32.782  23.045   2.840   3.780   0.167  H11   GQ6  30  
GQ6  H12  H12  H   0  1  N  N  N   2.881  33.781  23.738   1.370   3.764   0.981  H12   GQ6  31  
#   #
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
GQ6  C12  C13  SING  N  N   1  
GQ6  C12  N07  SING  N  N   2  
GQ6  C13  C18  DOUB  Y  N   3  
GQ6  C13  C14  SING  Y  N   4  
GQ6  N11  C02  SING  N  N   5  
GQ6  C18  C17  SING  Y  N   6  
GQ6  C14  C15  DOUB  Y  N   7  
GQ6  N03  C02  DOUB  Y  N   8  
GQ6  N03  C04  SING  Y  N   9  
GQ6  N07  C04  SING  Y  N  10  
GQ6  N07  C08  SING  Y  N  11  
GQ6  C17  C16  DOUB  Y  N  12  
GQ6  C15  C16  SING  Y  N  13  
GQ6  C02  N01  SING  Y  N  14  
GQ6  C16  C19  SING  N  N  15  
GQ6  C04  C05  DOUB  Y  N  16  
GQ6  C08  N09  DOUB  Y  N  17  
GQ6  N01  C06  DOUB  Y  N  18  
GQ6  C05  N09  SING  Y  N  19  
GQ6  C05  C06  SING  Y  N  20  
GQ6  C06  CL1  SING  N  N  21  
GQ6  C15  H1   SING  N  N  22  
GQ6  C17  H2   SING  N  N  23  
GQ6  C08  H3   SING  N  N  24  
GQ6  C12  H4   SING  N  N  25  
GQ6  C12  H5   SING  N  N  26  
GQ6  C14  H6   SING  N  N  27  
GQ6  C18  H7   SING  N  N  28  
GQ6  C19  H8   SING  N  N  29  
GQ6  C19  H9   SING  N  N  30  
GQ6  C19  H10  SING  N  N  31  
GQ6  N11  H11  SING  N  N  32  
GQ6  N11  H12  SING  N  N  33  
#   #
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
GQ6  InChI             InChI                 1.03   "InChI=1S/C13H12ClN5/c1-8-2-4-9(5-3-8)6-19-7-16-10-11(14)17-13(15)18-12(10)19/h2-5,7H,6H2,1H3,(H2,15,17,18)"  
GQ6  InChIKey          InChI                 1.03   HKQJORIVDVAGIN-UHFFFAOYSA-N  
GQ6  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(Cn2cnc3c(Cl)nc(N)nc23)cc1"  
GQ6  SMILES            CACTVS                3.385  "Cc1ccc(Cn2cnc3c(Cl)nc(N)nc23)cc1"  
GQ6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)Cn2cnc3c2nc(nc3Cl)N"  
GQ6  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)Cn2cnc3c2nc(nc3Cl)N"  
#
_pdbx_chem_comp_identifier.comp_id          GQ6
_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-[(4-methylphenyl)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
GQ6  "Create component"  2020-09-16  PDBJ  
GQ6  "Initial release"   2021-07-28  RCSB  
##
