data_QQP
#

_chem_comp.id                                   QQP
_chem_comp.name                                 "N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H15 F3 N8 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-09
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       460.369
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QQP
_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       6V6X
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
QQP  N12  N1   N  0  1  Y  N  N   3.389  34.283  13.297   5.821  -0.421  -1.730  N12  QQP   1  
QQP  C13  C1   C  0  1  Y  N  N   3.779  33.689  12.144   6.041  -0.312  -0.398  C13  QQP   2  
QQP  C16  C2   C  0  1  Y  N  N   4.093  32.145   9.934   5.825  -0.141   2.272  C16  QQP   3  
QQP  C18  C3   C  0  1  Y  N  N   4.838  33.908  11.214   7.184  -0.172   0.407  C18  QQP   4  
QQP  C22  C4   C  0  1  N  N  N   6.224  30.913  16.159  -3.740   0.421   0.110  C22  QQP   5  
QQP  C24  C5   C  0  1  Y  N  N   6.949  33.136  15.248  -5.699  -1.104   0.320  C24  QQP   6  
QQP  C25  C6   C  0  1  Y  N  N   7.779  33.934  14.477  -6.235  -2.374   0.363  C25  QQP   7  
QQP  C27  C7   C  0  1  Y  N  N   9.028  31.991  13.822  -4.047  -3.322   0.096  C27  QQP   8  
QQP  C29  C8   C  0  1  N  N  N   8.441  29.682  14.644  -2.008  -1.886  -0.112  C29  QQP   9  
QQP  N33  N2   N  0  1  N  N  N   6.712  30.144  17.334  -4.572   1.498   0.216  N33  QQP  10  
QQP  C02  C9   C  0  1  N  N  N   5.780  29.342  18.110  -4.065   2.750   0.171  C02  QQP  11  
QQP  C03  C10  C  0  1  N  N  N   4.335  29.285  17.733  -2.615   2.901   0.006  C03  QQP  12  
QQP  C05  C11  C  0  1  N  N  N   3.865  30.062  16.551  -1.848   1.749  -0.094  C05  QQP  13  
QQP  C06  C12  C  0  1  N  N  N   2.416  30.070  16.088  -0.380   1.844  -0.261  C06  QQP  14  
QQP  C08  C13  C  0  1  N  N  N   0.809  31.018  14.378   1.814   0.817  -0.523  C08  QQP  15  
QQP  C09  C14  C  0  1  N  N  N   0.889  31.726  13.026   2.410  -0.590  -0.605  C09  QQP  16  
QQP  C11  C15  C  0  1  Y  N  N   2.305  33.649  13.751   4.543  -0.529  -1.951  C11  QQP  17  
QQP  C14  C16  C  0  1  Y  N  N   2.921  32.662  11.888   4.787  -0.359   0.234  C14  QQP  18  
QQP  C23  C17  C  0  1  Y  N  N   7.159  31.769  15.309  -4.322  -0.937   0.163  C23  QQP  19  
QQP  C26  C18  C  0  1  Y  N  N   8.819  33.359  13.765  -5.412  -3.481   0.251  C26  QQP  20  
QQP  C28  C19  C  0  1  Y  N  N   8.197  31.191  14.592  -3.496  -2.057   0.057  C28  QQP  21  
QQP  F30  F1   F  0  1  N  N  N   8.757  29.315  15.921  -1.402  -3.143  -0.207  F30  QQP  22  
QQP  F31  F2   F  0  1  N  N  N   7.323  29.013  14.236  -1.753  -1.156  -1.278  F31  QQP  23  
QQP  F32  F3   F  0  1  N  N  N   9.479  29.366  13.816  -1.490  -1.200   0.991  F32  QQP  24  
QQP  N07  N3   N  0  1  N  N  N   2.130  30.900  14.940   0.361   0.723  -0.357  N07  QQP  25  
QQP  N10  N4   N  0  1  Y  N  N   2.010  32.652  12.908   3.862  -0.496  -0.771  N10  QQP  26  
QQP  N15  N5   N  0  1  Y  N  N   3.098  31.905  10.769   4.727  -0.271   1.559  N15  QQP  27  
QQP  N17  N6   N  0  1  Y  N  N   4.955  33.130  10.146   7.025  -0.092   1.724  N17  QQP  28  
QQP  N19  N7   N  0  1  N  N  N   5.789  34.982  11.433   8.446  -0.120  -0.159  N19  QQP  29  
QQP  N21  N8   N  0  1  N  N  N   4.795  30.857  15.783  -2.445   0.549  -0.042  N21  QQP  30  
QQP  O01  O1   O  0  1  N  N  N   6.169  28.731  19.045  -4.791   3.724   0.264  O01  QQP  31  
QQP  O04  O2   O  0  1  N  N  N   3.435  28.513  18.480  -2.042   4.130  -0.048  O04  QQP  32  
QQP  O20  O3   O  0  1  N  N  N   1.575  29.436  16.632   0.157   2.933  -0.311  O20  QQP  33  
QQP  H1   H1   H  0  1  N  N  N   4.207  31.524   9.058   5.742  -0.072   3.347  H1   QQP  34  
QQP  H2   H2   H  0  1  N  N  N   6.136  33.582  15.803  -6.343  -0.241   0.402  H2   QQP  35  
QQP  H3   H3   H  0  1  N  N  N   7.616  35.001  14.431  -7.301  -2.505   0.484  H3   QQP  36  
QQP  H4   H4   H  0  1  N  N  N   9.840  31.546  13.266  -3.410  -4.190   0.006  H4   QQP  37  
QQP  H5   H5   H  0  1  N  N  N   7.678  30.178  17.590  -5.526   1.365   0.324  H5   QQP  38  
QQP  H6   H6   H  0  1  N  N  N   0.172  31.601  15.059   2.243   1.344   0.329  H6   QQP  39  
QQP  H7   H7   H  0  1  N  N  N   0.378  30.015  14.241   2.041   1.361  -1.439  H7   QQP  40  
QQP  H8   H8   H  0  1  N  N  N  -0.043  32.290  12.875   2.183  -1.135   0.311  H8   QQP  41  
QQP  H9   H9   H  0  1  N  N  N   0.987  30.962  12.241   1.980  -1.117  -1.457  H9   QQP  42  
QQP  H10  H10  H  0  1  N  N  N   1.758  33.899  14.648   4.089  -0.629  -2.926  H10  QQP  43  
QQP  H11  H11  H  0  1  N  N  N   9.468  33.979  13.164  -5.838  -4.473   0.281  H11  QQP  44  
QQP  H12  H12  H  0  1  N  N  N   2.879  31.413  14.519  -0.067  -0.147  -0.317  H12  QQP  45  
QQP  H13  H13  H  0  1  N  N  N   6.458  34.992  10.690   8.549  -0.180  -1.121  H13  QQP  46  
QQP  H14  H14  H  0  1  N  N  N   5.304  35.856  11.457   9.228  -0.023   0.407  H14  QQP  47  
QQP  H15  H15  H  0  1  N  N  N   2.566  28.584  18.102  -2.670   4.860   0.031  H15  QQP  48  
#   #
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
QQP  C16  N17  DOUB  Y  N   1  
QQP  C16  N15  SING  Y  N   2  
QQP  N17  C18  SING  Y  N   3  
QQP  N15  C14  DOUB  Y  N   4  
QQP  C18  N19  SING  N  N   5  
QQP  C18  C13  DOUB  Y  N   6  
QQP  C14  C13  SING  Y  N   7  
QQP  C14  N10  SING  Y  N   8  
QQP  C13  N12  SING  Y  N   9  
QQP  N10  C09  SING  N  N  10  
QQP  N10  C11  SING  Y  N  11  
QQP  C09  C08  SING  N  N  12  
QQP  N12  C11  DOUB  Y  N  13  
QQP  C26  C27  DOUB  Y  N  14  
QQP  C26  C25  SING  Y  N  15  
QQP  F32  C29  SING  N  N  16  
QQP  C27  C28  SING  Y  N  17  
QQP  F31  C29  SING  N  N  18  
QQP  C08  N07  SING  N  N  19  
QQP  C25  C24  DOUB  Y  N  20  
QQP  C28  C29  SING  N  N  21  
QQP  C28  C23  DOUB  Y  N  22  
QQP  C29  F30  SING  N  N  23  
QQP  N07  C06  SING  N  N  24  
QQP  C24  C23  SING  Y  N  25  
QQP  C23  C22  SING  N  N  26  
QQP  N21  C22  DOUB  N  N  27  
QQP  N21  C05  SING  N  N  28  
QQP  C06  C05  SING  N  N  29  
QQP  C06  O20  DOUB  N  N  30  
QQP  C22  N33  SING  N  N  31  
QQP  C05  C03  DOUB  N  N  32  
QQP  N33  C02  SING  N  N  33  
QQP  C03  C02  SING  N  N  34  
QQP  C03  O04  SING  N  N  35  
QQP  C02  O01  DOUB  N  N  36  
QQP  C16  H1   SING  N  N  37  
QQP  C24  H2   SING  N  N  38  
QQP  C25  H3   SING  N  N  39  
QQP  C27  H4   SING  N  N  40  
QQP  N33  H5   SING  N  N  41  
QQP  C08  H6   SING  N  N  42  
QQP  C08  H7   SING  N  N  43  
QQP  C09  H8   SING  N  N  44  
QQP  C09  H9   SING  N  N  45  
QQP  C11  H10  SING  N  N  46  
QQP  C26  H11  SING  N  N  47  
QQP  N07  H12  SING  N  N  48  
QQP  N19  H13  SING  N  N  49  
QQP  N19  H14  SING  N  N  50  
QQP  O04  H15  SING  N  N  51  
#   #
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
QQP  SMILES            ACDLabs               12.01  "n3cn(CCNC(C2=C(C(NC(c1ccccc1C(F)(F)F)=N2)=O)O)=O)c4c3c(N)ncn4"  
QQP  InChI             InChI                 1.03   "InChI=1S/C19H15F3N8O3/c20-19(21,22)10-4-2-1-3-9(10)15-28-11(13(31)18(33)29-15)17(32)24-5-6-30-8-27-12-14(23)25-7-26-16(12)30/h1-4,7-8,31H,5-6H2,(H,24,32)(H2,23,25,26)(H,28,29,33)"  
QQP  InChIKey          InChI                 1.03   ZTWYJHUWLVITMU-UHFFFAOYSA-N  
QQP  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc12"  
QQP  SMILES            CACTVS                3.385  "Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc12"  
QQP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)NCCn3cnc4c3ncnc4N)C(F)(F)F"  
QQP  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)NCCn3cnc4c3ncnc4N)C(F)(F)F"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
QQP  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide"  
QQP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[2-(6-aminopurin-9-yl)ethyl]-5-oxidanyl-6-oxidanylidene-2-[2-(trifluoromethyl)phenyl]-1~{H}-pyrimidine-4-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QQP  "Create component"  2019-12-09  RCSB  
QQP  "Initial release"   2020-12-09  RCSB  
##
