data_QMG
#

_chem_comp.id                                   QMG
_chem_comp.name                                 "3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H19 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-20
_chem_comp.pdbx_modified_date                   2020-03-06
_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                       333.384
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QMG
_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       6V14
_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
QMG  C13  C1   C  0  1  N  N  N  13.458  12.543   -7.717   7.105  -0.058  -1.260  C13  QMG   1  
QMG  C15  C2   C  0  1  Y  N  N  12.309   7.118   -7.746   2.669   1.227   1.121  C15  QMG   2  
QMG  C17  C3   C  0  1  Y  N  N  13.552   5.188   -8.598   0.311   1.510   1.433  C17  QMG   3  
QMG  C21  C4   C  0  1  Y  N  N  15.435   7.145  -13.627  -3.306   2.531  -1.520  C21  QMG   4  
QMG  C22  C5   C  0  1  Y  N  N  16.613   6.538  -14.103  -4.502   1.808  -1.598  C22  QMG   5  
QMG  C02  C6   C  0  1  N  N  N  18.388   3.716  -11.004  -4.174  -2.194   0.329  C02  QMG   6  
QMG  C03  C7   C  0  1  Y  N  N  17.233   4.552  -11.021  -3.234  -1.162   0.181  C03  QMG   7  
QMG  C04  C8   C  0  1  Y  N  N  16.325   4.674   -9.962  -1.921  -1.186   0.638  C04  QMG   8  
QMG  C05  C9   C  0  1  Y  N  N  15.317   5.570  -10.308  -1.332   0.026   0.287  C05  QMG   9  
QMG  C06  C10  C  0  1  Y  N  N  14.276   6.053   -9.468   0.061   0.439   0.573  C06  QMG  10  
QMG  C07  C11  C  0  1  Y  N  N  13.995   7.445   -9.454   1.125  -0.244  -0.010  C07  QMG  11  
QMG  C08  C12  C  0  1  Y  N  N  13.010   8.007   -8.598   2.433   0.150   0.264  C08  QMG  12  
QMG  C09  C13  C  0  1  N  N  N  12.711   9.410   -8.569   3.568  -0.570  -0.352  C09  QMG  13  
QMG  C11  C14  C  0  1  N  N  N  13.307  11.764   -9.035   5.958  -0.899  -0.697  C11  QMG  14  
QMG  C12  C15  C  0  1  N  N  N  14.528  12.666   -8.806   7.303  -0.854   0.033  C12  QMG  15  
QMG  C16  C16  C  0  1  Y  N  N  12.574   5.741   -7.746   1.609   1.896   1.701  C16  QMG  16  
QMG  C18  C17  C  0  1  N  N  N  13.785   3.718   -8.550  -0.839   2.246   2.070  C18  QMG  17  
QMG  C19  C18  C  0  1  Y  N  N  15.642   5.981  -11.596  -2.307   0.790  -0.384  C19  QMG  18  
QMG  C23  C19  C  0  1  Y  N  N  17.285   5.634  -13.258  -4.562   0.565  -1.054  C23  QMG  19  
QMG  C25  C20  C  0  1  N  N  N  18.827   2.961   -9.809  -3.790  -3.468   1.038  C25  QMG  20  
QMG  N10  N1   N  0  1  N  N  N  13.570  10.358   -9.046   4.833  -0.187  -0.086  N10  QMG  21  
QMG  N20  N2   N  0  1  Y  N  N  14.970   6.858  -12.385  -2.256   2.010  -0.927  N20  QMG  22  
QMG  N24  N3   N  0  1  Y  N  N  16.783   5.371  -12.012  -3.456   0.050  -0.445  N24  QMG  23  
QMG  O01  O1   O  0  1  N  N  N  19.049   3.535  -12.052  -5.299  -2.061  -0.113  O01  QMG  24  
QMG  O14  O2   O  0  1  N  N  N  11.619   9.804   -8.090   3.361  -1.506  -1.099  O14  QMG  25  
QMG  H1   H1   H  0  1  N  N  N  12.793  13.392   -7.501   7.604  -0.424  -2.157  H1   QMG  26  
QMG  H2   H2   H  0  1  N  N  N  13.683  12.006   -6.783   7.023   1.025  -1.176  H2   QMG  27  
QMG  H3   H3   H  0  1  N  N  N  11.553   7.510   -7.081   3.682   1.533   1.335  H3   QMG  28  
QMG  H4   H4   H  0  1  N  N  N  14.899   7.842  -14.254  -3.245   3.519  -1.953  H4   QMG  29  
QMG  H5   H5   H  0  1  N  N  N  16.991   6.760  -15.090  -5.367   2.233  -2.085  H5   QMG  30  
QMG  H6   H6   H  0  1  N  N  N  16.396   4.152   -9.019  -1.444  -1.997   1.168  H6   QMG  31  
QMG  H7   H7   H  0  1  N  N  N  14.547   8.097  -10.115   0.937  -1.077  -0.673  H7   QMG  32  
QMG  H8   H8   H  0  1  N  N  N  12.551  12.151   -9.734   5.702  -1.819  -1.223  H8   QMG  33  
QMG  H9   H9   H  0  1  N  N  N  15.521  12.218   -8.654   7.932  -1.743  -0.014  H9   QMG  34  
QMG  H10  H10  H  0  1  N  N  N  14.632  13.604   -9.371   7.351  -0.293   0.966  H10  QMG  35  
QMG  H11  H11  H  0  1  N  N  N  12.020   5.093   -7.083   1.797   2.726   2.366  H11  QMG  36  
QMG  H12  H12  H  0  1  N  N  N  14.561   3.493   -7.803  -1.144   3.071   1.425  H12  QMG  37  
QMG  H13  H13  H  0  1  N  N  N  12.851   3.208   -8.273  -1.677   1.563   2.207  H13  QMG  38  
QMG  H14  H14  H  0  1  N  N  N  14.115   3.367   -9.539  -0.528   2.638   3.038  H14  QMG  39  
QMG  H15  H15  H  0  1  N  N  N  18.192   5.151  -13.591  -5.476  -0.009  -1.104  H15  QMG  40  
QMG  H16  H16  H  0  1  N  N  N  19.700   2.343  -10.065  -2.751  -3.404   1.362  H16  QMG  41  
QMG  H17  H17  H  0  1  N  N  N  19.099   3.666   -9.009  -4.433  -3.609   1.906  H17  QMG  42  
QMG  H18  H18  H  0  1  N  N  N  18.008   2.313   -9.464  -3.907  -4.312   0.358  H18  QMG  43  
QMG  H19  H19  H  0  1  N  N  N  14.441  10.049   -9.428   4.998   0.561   0.509  H19  QMG  44  
#   #
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
QMG  C22  C21  SING  Y  N   1  
QMG  C22  C23  DOUB  Y  N   2  
QMG  C21  N20  DOUB  Y  N   3  
QMG  C23  N24  SING  Y  N   4  
QMG  N20  C19  SING  Y  N   5  
QMG  O01  C02  DOUB  N  N   6  
QMG  N24  C19  SING  Y  N   7  
QMG  N24  C03  SING  Y  N   8  
QMG  C19  C05  DOUB  Y  N   9  
QMG  C03  C02  SING  N  N  10  
QMG  C03  C04  DOUB  Y  N  11  
QMG  C02  C25  SING  N  N  12  
QMG  C05  C04  SING  Y  N  13  
QMG  C05  C06  SING  N  N  14  
QMG  C06  C07  DOUB  Y  N  15  
QMG  C06  C17  SING  Y  N  16  
QMG  C07  C08  SING  Y  N  17  
QMG  N10  C11  SING  N  N  18  
QMG  N10  C09  SING  N  N  19  
QMG  C11  C12  SING  N  N  20  
QMG  C11  C13  SING  N  N  21  
QMG  C12  C13  SING  N  N  22  
QMG  C17  C18  SING  N  N  23  
QMG  C17  C16  DOUB  Y  N  24  
QMG  C08  C09  SING  N  N  25  
QMG  C08  C15  DOUB  Y  N  26  
QMG  C09  O14  DOUB  N  N  27  
QMG  C16  C15  SING  Y  N  28  
QMG  C13  H1   SING  N  N  29  
QMG  C13  H2   SING  N  N  30  
QMG  C15  H3   SING  N  N  31  
QMG  C21  H4   SING  N  N  32  
QMG  C22  H5   SING  N  N  33  
QMG  C04  H6   SING  N  N  34  
QMG  C07  H7   SING  N  N  35  
QMG  C11  H8   SING  N  N  36  
QMG  C12  H9   SING  N  N  37  
QMG  C12  H10  SING  N  N  38  
QMG  C16  H11  SING  N  N  39  
QMG  C18  H12  SING  N  N  40  
QMG  C18  H13  SING  N  N  41  
QMG  C18  H14  SING  N  N  42  
QMG  C23  H15  SING  N  N  43  
QMG  C25  H16  SING  N  N  44  
QMG  C25  H17  SING  N  N  45  
QMG  C25  H18  SING  N  N  46  
QMG  N10  H19  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
QMG  SMILES            ACDLabs               12.01  "C1C(C1)NC(c4ccc(C)c(c2cc(C(C)=O)n3c2nccc3)c4)=O"  
QMG  InChI             InChI                 1.03   "InChI=1S/C20H19N3O2/c1-12-4-5-14(20(25)22-15-6-7-15)10-16(12)17-11-18(13(2)24)23-9-3-8-21-19(17)23/h3-5,8-11,15H,6-7H2,1-2H3,(H,22,25)"  
QMG  InChIKey          InChI                 1.03   RPBMXJHQYJLPDN-UHFFFAOYSA-N  
QMG  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)c1cc(c2ncccn12)c3cc(ccc3C)C(=O)NC4CC4"  
QMG  SMILES            CACTVS                3.385  "CC(=O)c1cc(c2ncccn12)c3cc(ccc3C)C(=O)NC4CC4"  
QMG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1c2cc(n3c2nccc3)C(=O)C)C(=O)NC4CC4"  
QMG  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1c2cc(n3c2nccc3)C(=O)C)C(=O)NC4CC4"  
#   #
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
QMG  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide"  
QMG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-cyclopropyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methyl-benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QMG  "Create component"  2019-11-20  RCSB  
QMG  "Initial release"   2020-03-11  RCSB  
##
