data_QRR
# 
_chem_comp.id                                    QRR 
_chem_comp.name                                  "8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-14 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        357.837 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QRR 
_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        8BIN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
QRR N1  N1  N  0 1 Y N N -6.321  -9.482  4.815  -2.128 3.352  0.472  N1  QRR 1  
QRR C7  C1  C  0 1 Y N N -9.738  -11.323 10.650 3.423  -0.215 1.873  C7  QRR 2  
QRR C8  C2  C  0 1 Y N N -10.783 -11.838 11.387 4.752  -0.525 2.077  C8  QRR 3  
QRR N2  N2  N  0 1 N N N -5.668  -11.099 8.579  -0.689 -0.371 -0.391 N2  QRR 4  
QRR C9  C3  C  0 1 Y N N -11.250 -13.111 11.160 5.617  -0.615 1.002  C9  QRR 5  
QRR C1  C4  C  0 1 Y N N -5.123  -9.553  5.411  -2.906 2.394  -0.019 C1  QRR 6  
QRR C5  C5  C  0 1 N N N -8.057  -11.564 8.825  1.525  0.334  0.353  C5  QRR 7  
QRR C6  C6  C  0 1 Y N N -9.162  -12.101 9.641  2.951  0.001  0.579  C6  QRR 8  
QRR N3  N3  N  0 1 N N N -4.779  -7.600  12.567 -4.702 -5.046 0.272  N3  QRR 9  
QRR C4  C7  C  0 1 N N N -8.276  -11.035 7.593  1.052  1.585  0.648  C4  QRR 10 
QRR C3  C8  C  0 1 Y N N -7.230  -10.494 6.803  -0.313 1.873  0.421  C3  QRR 11 
QRR C2  C9  C  0 1 Y N N -7.359  -9.962  5.515  -0.846 3.139  0.704  C2  QRR 12 
QRR N4  N4  N  0 1 Y N N -4.859  -10.058 6.631  -2.449 1.183  -0.301 N4  QRR 13 
QRR O   O1  O  0 1 N N N -6.407  -12.102 10.495 1.019  -1.788 -0.449 O   QRR 14 
QRR C12 C10 C  0 1 N N N -6.682  -11.615 9.389  0.607  -0.672 -0.185 C12 QRR 15 
QRR C13 C11 C  0 1 N N N -4.297  -11.190 9.100  -1.594 -1.389 -0.930 C13 QRR 16 
QRR C14 C12 C  0 1 N N N -3.751  -9.896  9.659  -2.222 -2.175 0.223  C14 QRR 17 
QRR C15 C13 C  0 1 N N N -4.617  -9.319  10.742 -3.167 -3.239 -0.340 C15 QRR 18 
QRR C16 C14 C  0 1 N N N -3.861  -8.363  11.644 -3.794 -4.025 0.813  C16 QRR 19 
QRR C17 C15 C  0 1 Y N N -5.909  -10.522 7.319  -1.171 0.881  -0.100 C17 QRR 20 
QRR N   N5  N  0 1 N N N -4.078  -9.092  4.714  -4.240 2.670  -0.242 N   QRR 21 
QRR C   C16 C  0 1 N N N -2.709  -9.223  5.171  -4.774 4.000  0.062  C   QRR 22 
QRR C11 C17 C  0 1 Y N N -9.657  -13.393 9.433  3.827  -0.096 -0.502 C11 QRR 23 
QRR CL  CL1 CL 0 0 N N N -8.968  -14.436 8.254  3.249  0.173  -2.117 CL  QRR 24 
QRR C10 C18 C  0 1 Y N N -10.676 -13.908 10.195 5.157  -0.396 -0.284 C10 QRR 25 
QRR H1  H1  H  0 1 N N N -9.368  -10.328 10.850 2.748  -0.146 2.714  H1  QRR 26 
QRR H2  H2  H  0 1 N N N -11.242 -11.232 12.154 5.117  -0.696 3.079  H2  QRR 27 
QRR H3  H3  H  0 1 N N N -12.075 -13.490 11.745 6.657  -0.856 1.167  H3  QRR 28 
QRR H4  H4  H  0 1 N N N -4.239  -6.984  13.141 -5.129 -5.579 1.014  H4  QRR 29 
QRR H5  H5  H  0 1 N N N -5.428  -7.067  12.025 -5.402 -4.629 -0.323 H5  QRR 30 
QRR H7  H7  H  0 1 N N N -9.282  -11.026 7.201  1.713  2.341  1.046  H7  QRR 31 
QRR H8  H8  H  0 1 N N N -8.340  -9.937  5.064  -0.220 3.924  1.103  H8  QRR 32 
QRR H9  H9  H  0 1 N N N -4.283  -11.943 9.902  -2.380 -0.906 -1.510 H9  QRR 33 
QRR H10 H10 H  0 1 N N N -3.639  -11.515 8.281  -1.034 -2.069 -1.571 H10 QRR 34 
QRR H11 H11 H  0 1 N N N -2.750  -10.087 10.073 -1.436 -2.658 0.804  H11 QRR 35 
QRR H12 H12 H  0 1 N N N -3.676  -9.164  8.841  -2.782 -1.495 0.864  H12 QRR 36 
QRR H13 H13 H  0 1 N N N -5.452  -8.777  10.274 -3.953 -2.756 -0.921 H13 QRR 37 
QRR H14 H14 H  0 1 N N N -5.012  -10.143 11.354 -2.607 -3.919 -0.982 H14 QRR 38 
QRR H15 H15 H  0 1 N N N -3.148  -8.939  12.251 -4.354 -3.344 1.454  H15 QRR 39 
QRR H16 H16 H  0 1 N N N -3.312  -7.644  11.017 -3.009 -4.508 1.393  H16 QRR 40 
QRR H17 H17 H  0 1 N N N -4.237  -8.112  4.594  -4.824 1.983  -0.600 H17 QRR 41 
QRR H18 H18 H  0 1 N N N -2.031  -8.770  4.433  -4.634 4.214  1.122  H18 QRR 42 
QRR H19 H19 H  0 1 N N N -2.594  -8.710  6.137  -4.247 4.747  -0.532 H19 QRR 43 
QRR H20 H20 H  0 1 N N N -2.463  -10.288 5.290  -5.837 4.028  -0.178 H20 QRR 44 
QRR H21 H21 H  0 1 N N N -11.021 -14.920 10.040 5.837  -0.472 -1.120 H21 QRR 45 
# 
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 
QRR N   C   SING N N 1  
QRR N   C1  SING N N 2  
QRR N1  C1  DOUB Y N 3  
QRR N1  C2  SING Y N 4  
QRR C1  N4  SING Y N 5  
QRR C2  C3  DOUB Y N 6  
QRR N4  C17 DOUB Y N 7  
QRR C3  C17 SING Y N 8  
QRR C3  C4  SING N N 9  
QRR C17 N2  SING N N 10 
QRR C4  C5  DOUB N N 11 
QRR CL  C11 SING N N 12 
QRR N2  C13 SING N N 13 
QRR N2  C12 SING N N 14 
QRR C5  C12 SING N N 15 
QRR C5  C6  SING N N 16 
QRR C13 C14 SING N N 17 
QRR C12 O   DOUB N N 18 
QRR C11 C6  DOUB Y N 19 
QRR C11 C10 SING Y N 20 
QRR C6  C7  SING Y N 21 
QRR C14 C15 SING N N 22 
QRR C10 C9  DOUB Y N 23 
QRR C7  C8  DOUB Y N 24 
QRR C15 C16 SING N N 25 
QRR C9  C8  SING Y N 26 
QRR C16 N3  SING N N 27 
QRR C7  H1  SING N N 28 
QRR C8  H2  SING N N 29 
QRR C9  H3  SING N N 30 
QRR N3  H4  SING N N 31 
QRR N3  H5  SING N N 32 
QRR C4  H7  SING N N 33 
QRR C2  H8  SING N N 34 
QRR C13 H9  SING N N 35 
QRR C13 H10 SING N N 36 
QRR C14 H11 SING N N 37 
QRR C14 H12 SING N N 38 
QRR C15 H13 SING N N 39 
QRR C15 H14 SING N N 40 
QRR C16 H15 SING N N 41 
QRR C16 H16 SING N N 42 
QRR N   H17 SING N N 43 
QRR C   H18 SING N N 44 
QRR C   H19 SING N N 45 
QRR C   H20 SING N N 46 
QRR C10 H21 SING N N 47 
# 
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 
QRR InChI            InChI                1.06    "InChI=1S/C18H20ClN5O/c1-21-18-22-11-12-10-14(13-6-2-3-7-15(13)19)17(25)24(16(12)23-18)9-5-4-8-20/h2-3,6-7,10-11H,4-5,8-9,20H2,1H3,(H,21,22,23)" 
QRR InChIKey         InChI                1.06    DVQJNPZTPKFTFL-UHFFFAOYSA-N                                                                                                                      
QRR SMILES_CANONICAL CACTVS               3.385   "CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccccc3Cl"                                                                                                       
QRR SMILES           CACTVS               3.385   "CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccccc3Cl"                                                                                                       
QRR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccccc3Cl)CCCCN"                                                                                                     
QRR SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccccc3Cl)CCCCN"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           QRR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QRR "Create component" 2022-11-14 PDBE 
QRR "Initial release"  2022-11-23 RCSB 
# 
