data_MQM
#

_chem_comp.id                                   MQM
_chem_comp.name                                 "7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H18 Cl2 N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-11
_chem_comp.pdbx_modified_date                   2019-07-26
_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                       389.282
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MQM
_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       6OI9
_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
MQM  C4   C1   C   0  1  Y  N  N  38.597  131.637  24.430   2.548   0.473   0.107  C4   MQM   1  
MQM  C5   C2   C   0  1  Y  N  N  39.298  130.752  25.250   2.566  -0.893  -0.277  C5   MQM   2  
MQM  C6   C3   C   0  1  Y  N  N  40.434  131.219  25.904   3.800  -1.490  -0.584  C6   MQM   3  
MQM  N1   N1   N   0  1  Y  N  N  40.842  132.555  25.733   4.892  -0.756  -0.502  N1   MQM   4  
MQM  N3   N2   N   0  1  Y  N  N  39.019  132.919  24.291   3.710   1.135   0.161  N3   MQM   5  
MQM  CLY  CL1  CL  0  0  N  N  N  35.278  128.721  26.532  -1.273  -0.829  -2.658  CLY  MQM   6  
MQM  CAT  C4   C   0  1  Y  N  N  36.135  127.419  25.715  -1.864  -1.649  -1.247  CAT  MQM   7  
MQM  CAU  C5   C   0  1  Y  N  N  35.605  126.138  25.900  -3.077  -2.310  -1.288  CAU  MQM   8  
MQM  CAV  C6   C   0  1  Y  N  N  36.195  125.036  25.313  -3.549  -2.964  -0.164  CAV  MQM   9  
MQM  CAW  C7   C   0  1  Y  N  N  37.317  125.225  24.513  -2.812  -2.961   1.006  CAW  MQM  10  
MQM  CAX  C8   C   0  1  Y  N  N  37.867  126.502  24.324  -1.598  -2.305   1.060  CAX  MQM  11  
MQM  CLZ  CL2  CL  0  0  N  N  N  39.278  126.600  23.327  -0.674  -2.303   2.530  CLZ  MQM  12  
MQM  CAS  C9   C   0  1  Y  N  N  37.274  127.641  24.913  -1.113  -1.648  -0.071  CAS  MQM  13  
MQM  CAH  C10  C   0  1  Y  N  N  37.734  128.970  24.737   0.189  -0.941  -0.021  CAH  MQM  14  
MQM  CAG  C11  C   0  1  Y  N  N  38.864  129.428  25.410   1.359  -1.610  -0.341  CAG  MQM  15  
MQM  C2   C12  C   0  1  Y  N  N  40.123  133.379  24.937   4.841   0.524  -0.138  C2   MQM  16  
MQM  NAK  N3   N   0  1  N  N  N  40.515  134.643  24.798   6.020   1.241  -0.070  NAK  MQM  17  
MQM  NAJ  N4   N   0  1  Y  N  N  37.498  131.190  23.776   1.393   1.069   0.410  NAJ  MQM  18  
MQM  CAI  C13  C   0  1  Y  N  N  37.039  129.916  23.907   0.248   0.417   0.363  CAI  MQM  19  
MQM  NAL  N5   N   0  1  N  N  N  35.938  129.638  23.181  -0.921   1.079   0.686  NAL  MQM  20  
MQM  CAM  C14  C   0  1  N  N  N  35.152  130.640  22.389  -0.651   2.483   1.046  CAM  MQM  21  
MQM  CAP  C15  C   0  1  N  N  N  35.352  128.298  22.808  -1.872   1.059  -0.446  CAP  MQM  22  
MQM  CAO  C16  C   0  1  N  N  N  34.381  128.565  21.631  -2.625   2.409  -0.355  CAO  MQM  23  
MQM  CAN  C17  C   0  1  N  N  S  33.866  129.885  21.977  -1.495   3.368   0.105  CAN  MQM  24  
MQM  CAQ  C18  C   0  1  N  N  N  32.882  129.690  23.179  -2.075   4.564   0.863  CAQ  MQM  25  
MQM  NAR  N6   N   0  1  N  N  N  31.465  129.692  22.782  -2.872   5.387  -0.058  NAR  MQM  26  
MQM  H1   H1   H   0  1  N  N  N  41.002  130.557  26.542   3.854  -2.527  -0.880  H1   MQM  27  
MQM  H2   H2   H   0  1  N  N  N  34.723  126.009  26.510  -3.657  -2.315  -2.198  H2   MQM  28  
MQM  H3   H3   H   0  1  N  N  N  35.793  124.046  25.472  -4.498  -3.478  -0.201  H3   MQM  29  
MQM  H4   H4   H   0  1  N  N  N  37.773  124.374  24.029  -3.187  -3.473   1.880  H4   MQM  30  
MQM  H5   H5   H   0  1  N  N  N  39.410  128.759  26.059   1.344  -2.650  -0.631  H5   MQM  31  
MQM  H6   H6   H   0  1  N  N  N  39.888  135.121  24.183   6.006   2.174   0.193  H6   MQM  32  
MQM  H7   H7   H   0  1  N  N  N  40.514  135.092  25.691   6.862   0.811  -0.286  H7   MQM  33  
MQM  H8   H8   H   0  1  N  N  N  35.715  130.962  21.501  -0.939   2.663   2.082  H8   MQM  34  
MQM  H9   H9   H   0  1  N  N  N  34.907  131.517  23.006   0.409   2.703   0.914  H9   MQM  35  
MQM  H10  H10  H   0  1  N  N  N  34.808  127.869  23.662  -1.334   0.987  -1.392  H10  MQM  36  
MQM  H11  H11  H   0  1  N  N  N  36.149  127.607  22.496  -2.568   0.227  -0.342  H11  MQM  37  
MQM  H12  H12  H   0  1  N  N  N  33.576  127.816  21.595  -3.016   2.705  -1.329  H12  MQM  38  
MQM  H13  H13  H   0  1  N  N  N  34.911  128.580  20.667  -3.423   2.362   0.386  H13  MQM  39  
MQM  H14  H14  H   0  1  N  N  N  33.365  130.380  21.132  -0.902   3.701  -0.746  H14  MQM  40  
MQM  H15  H15  H   0  1  N  N  N  33.107  128.727  23.661  -2.710   4.207   1.673  H15  MQM  41  
MQM  H16  H16  H   0  1  N  N  N  33.044  130.507  23.898  -1.262   5.162   1.274  H16  MQM  42  
MQM  H17  H17  H   0  1  N  N  N  30.891  129.564  23.591  -3.592   4.838  -0.502  H17  MQM  43  
MQM  H18  H18  H   0  1  N  N  N  31.241  130.566  22.350  -3.266   6.184   0.419  H18  MQM  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
MQM  CAO  CAN  SING  N  N   1  
MQM  CAO  CAP  SING  N  N   2  
MQM  CAN  CAM  SING  N  N   3  
MQM  CAN  CAQ  SING  N  N   4  
MQM  CAM  NAL  SING  N  N   5  
MQM  NAR  CAQ  SING  N  N   6  
MQM  CAP  NAL  SING  N  N   7  
MQM  NAL  CAI  SING  N  N   8  
MQM  CLZ  CAX  SING  N  N   9  
MQM  NAJ  CAI  DOUB  Y  N  10  
MQM  NAJ  C4   SING  Y  N  11  
MQM  CAI  CAH  SING  Y  N  12  
MQM  N3   C4   DOUB  Y  N  13  
MQM  N3   C2   SING  Y  N  14  
MQM  CAX  CAW  DOUB  Y  N  15  
MQM  CAX  CAS  SING  Y  N  16  
MQM  C4   C5   SING  Y  N  17  
MQM  CAW  CAV  SING  Y  N  18  
MQM  CAH  CAS  SING  N  N  19  
MQM  CAH  CAG  DOUB  Y  N  20  
MQM  NAK  C2   SING  N  N  21  
MQM  CAS  CAT  DOUB  Y  N  22  
MQM  C2   N1   DOUB  Y  N  23  
MQM  C5   CAG  SING  Y  N  24  
MQM  C5   C6   DOUB  Y  N  25  
MQM  CAV  CAU  DOUB  Y  N  26  
MQM  CAT  CAU  SING  Y  N  27  
MQM  CAT  CLY  SING  N  N  28  
MQM  N1   C6   SING  Y  N  29  
MQM  C6   H1   SING  N  N  30  
MQM  CAU  H2   SING  N  N  31  
MQM  CAV  H3   SING  N  N  32  
MQM  CAW  H4   SING  N  N  33  
MQM  CAG  H5   SING  N  N  34  
MQM  NAK  H6   SING  N  N  35  
MQM  NAK  H7   SING  N  N  36  
MQM  CAM  H8   SING  N  N  37  
MQM  CAM  H9   SING  N  N  38  
MQM  CAP  H10  SING  N  N  39  
MQM  CAP  H11  SING  N  N  40  
MQM  CAO  H12  SING  N  N  41  
MQM  CAO  H13  SING  N  N  42  
MQM  CAN  H14  SING  N  N  43  
MQM  CAQ  H15  SING  N  N  44  
MQM  CAQ  H16  SING  N  N  45  
MQM  NAR  H17  SING  N  N  46  
MQM  NAR  H18  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
MQM  SMILES            ACDLabs               12.01  "c42c(cc(c1c(Cl)cccc1Cl)c(n2)N3CC(CC3)CN)cnc(n4)N"  
MQM  InChI             InChI                 1.03   "InChI=1S/C18H18Cl2N6/c19-13-2-1-3-14(20)15(13)12-6-11-8-23-18(22)25-16(11)24-17(12)26-5-4-10(7-21)9-26/h1-3,6,8,10H,4-5,7,9,21H2,(H2,22,23,24,25)/t10-/m0/s1"  
MQM  InChIKey          InChI                 1.03   ANABJNVAYVFJHB-JTQLQIEISA-N  
MQM  SMILES_CANONICAL  CACTVS                3.385  "NC[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl"  
MQM  SMILES            CACTVS                3.385  "NC[CH]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl"  
MQM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN)N)Cl"  
MQM  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CCC(C4)CN)N)Cl"  
#   #
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
MQM  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine"  
MQM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "7-[(3~{S})-3-(aminomethyl)pyrrolidin-1-yl]-6-[2,6-bis(chloranyl)phenyl]pyrido[2,3-d]pyrimidin-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
MQM  "Create component"  2019-04-11  RCSB  
MQM  "Initial release"   2019-07-31  RCSB  
##
