data_01P
#

_chem_comp.id                                   01P
_chem_comp.name                                 "N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H24 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-02-17
_chem_comp.pdbx_modified_date                   2021-05-11
_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                       428.486
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    01P
_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       3QQU
_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
01P  C1    C1    C  0  1  Y  N  N  55.096  94.880  35.706   1.829  -3.509   0.817  C1    01P   1  
01P  N1    N1    N  0  1  N  N  N  59.127  92.581  43.156  -5.475   0.383  -0.453  N1    01P   2  
01P  O1    O1    O  0  1  N  N  N  61.444  92.270  44.696  -8.109  -0.432   0.082  O1    01P   3  
01P  C2    C2    C  0  1  N  N  N  61.420  91.513  43.493  -7.574   0.706   0.763  C2    01P   4  
01P  N2    N2    N  0  1  N  N  N  57.428  94.408  35.747   3.988  -2.517   0.379  N2    01P   5  
01P  O2    O2    O  0  1  N  N  N  58.470  91.091  41.010  -3.949   2.556   0.356  O2    01P   6  
01P  C3    C3    C  0  1  N  N  N  60.423  92.157  42.539  -6.056   0.553   0.887  C3    01P   7  
01P  N3    N3    N  0  1  Y  N  N  60.839  93.235  35.680   6.715  -0.472  -0.873  N3    01P   8  
01P  C4    C4    C  0  1  Y  N  N  55.020  94.546  38.466   0.682  -1.178   0.151  C4    01P   9  
01P  N4    N4    N  0  1  Y  N  N  53.905  94.898  37.768  -0.080  -2.198   0.516  N4    01P  10  
01P  C5    C5    C  0  1  N  N  N  58.974  92.543  44.640  -6.047  -0.794  -1.123  C5    01P  11  
01P  N5    N5    N  0  1  Y  N  N  56.184  94.361  37.798   2.002  -1.277   0.106  N5    01P  12  
01P  C6    C6    C  0  1  N  N  N  60.221  92.178  45.444  -7.566  -0.628  -1.227  C6    01P  13  
01P  N6    N6    N  0  1  N  N  N  54.959  94.363  39.853   0.083   0.023  -0.191  N6    01P  14  
01P  C7    C7    C  0  1  Y  N  N  60.953  94.391  39.402   4.798   2.269   0.613  C7    01P  15  
01P  C8    C8    C  0  1  Y  N  N  62.320  93.999  39.781   5.612   3.315   0.303  C8    01P  16  
01P  C9    C9    C  0  1  Y  N  N  63.206  93.352  38.801   6.798   3.113  -0.400  C9    01P  17  
01P  C10   C10   C  0  1  Y  N  N  62.730  93.089  37.421   7.177   1.868  -0.797  C10   01P  18  
01P  C11   C11   C  0  1  Y  N  N  56.312  94.678  41.859  -2.063  -0.980  -0.662  C11   01P  19  
01P  C12   C12   C  0  1  Y  N  N  55.966  93.909  40.693  -1.314   0.116  -0.256  C12   01P  20  
01P  C13   C13   C  0  1  Y  N  N  56.680  92.685  40.382  -1.947   1.304   0.086  C13   01P  21  
01P  C14   C14   C  0  1  Y  N  N  57.749  92.247  41.241  -3.327   1.394   0.021  C14   01P  22  
01P  C15   C15   C  0  1  Y  N  N  58.078  93.025  42.380  -4.077   0.294  -0.387  C15   01P  23  
01P  C16   C16   C  0  1  Y  N  N  57.374  94.253  42.727  -3.441  -0.891  -0.728  C16   01P  24  
01P  C17   C17   C  0  1  N  N  N  58.696  90.555  39.707  -3.117   3.643   0.766  C17   01P  25  
01P  C18   C18   C  0  1  Y  N  N  58.683  94.180  36.221   4.762  -1.386   0.103  C18   01P  26  
01P  C19   C19   C  0  1  Y  N  N  59.178  94.453  37.585   4.343  -0.137   0.522  C19   01P  27  
01P  C20   C20   C  0  1  Y  N  N  60.473  94.137  38.046   5.158   0.969   0.220  C20   01P  28  
01P  C21   C21   C  0  1  Y  N  N  61.365  93.472  37.006   6.364   0.761  -0.495  C21   01P  29  
01P  C22   C22   C  0  1  Y  N  N  59.553  93.557  35.250   5.967  -1.512  -0.600  C22   01P  30  
01P  C23   C23   C  0  1  Y  N  N  53.904  95.065  36.441   0.457  -3.363   0.851  C23   01P  31  
01P  C24   C24   C  0  1  Y  N  N  56.252  94.522  36.446   2.607  -2.416   0.428  C24   01P  32  
01P  H1    H1    H  0  1  N  N  N  55.126  95.005  34.634   2.292  -4.447   1.089  H1    01P  33  
01P  H2    H2    H  0  1  N  N  N  62.421  91.505  43.037  -7.804   1.610   0.198  H2    01P  34  
01P  H2A   H2A   H  0  1  N  N  N  61.115  90.479  43.709  -8.015   0.775   1.758  H2A   01P  35  
01P  HN2   HN2   H  0  1  N  N  N  57.352  94.506  34.755   4.418  -3.372   0.536  HN2   01P  36  
01P  H3    H3    H  0  1  N  N  N  60.192  91.421  41.754  -5.827  -0.320   1.497  H3    01P  37  
01P  H3A   H3A   H  0  1  N  N  N  60.899  93.055  42.118  -5.637   1.444   1.354  H3A   01P  38  
01P  H5    H5    H  0  1  N  N  N  58.663  93.548  44.961  -5.622  -0.886  -2.123  H5    01P  39  
01P  H5A   H5A   H  0  1  N  N  N  58.207  91.788  44.869  -5.818  -1.689  -0.545  H5A   01P  40  
01P  H6    H6    H  0  1  N  N  N  60.111  91.140  45.790  -8.000  -1.523  -1.671  H6    01P  41  
01P  H6A   H6A   H  0  1  N  N  N  60.291  92.870  46.296  -7.796   0.237  -1.849  H6A   01P  42  
01P  HN6   HN6   H  0  1  N  N  N  54.087  94.586  40.289   0.630   0.800  -0.385  HN6   01P  43  
01P  H7    H7    H  0  1  N  N  N  60.306  94.865  40.125   3.881   2.437   1.158  H7    01P  44  
01P  H8    H8    H  0  1  N  N  N  62.674  94.187  40.784   5.335   4.314   0.605  H8    01P  45  
01P  H9    H9    H  0  1  N  N  N  64.208  93.067  39.088   7.427   3.960  -0.635  H9    01P  46  
01P  H10   H10   H  0  1  N  N  N  63.389  92.612  36.711   8.100   1.730  -1.341  H10   01P  47  
01P  H11   H11   H  0  1  N  N  N  55.768  95.583  42.083  -1.569  -1.901  -0.932  H11   01P  48  
01P  H13   H13   H  0  1  N  N  N  56.411  92.106  39.511  -1.364   2.155   0.402  H13   01P  49  
01P  H16   H16   H  0  1  N  N  N  57.641  94.823  43.605  -4.023  -1.744  -1.044  H16   01P  50  
01P  H17   H17   H  0  1  N  N  N  59.294  89.635  39.787  -3.738   4.507   1.004  H17   01P  51  
01P  H17A  H17A  H  0  0  N  N  N  57.730  90.325  39.233  -2.547   3.352   1.648  H17A  01P  52  
01P  H17B  H17B  H  0  0  N  N  N  59.238  91.292  39.096  -2.431   3.900  -0.042  H17B  01P  53  
01P  H19   H19   H  0  1  N  N  N  58.500  94.928  38.279   3.418  -0.015   1.065  H19   01P  54  
01P  H22   H22   H  0  1  N  N  N  59.223  93.351  34.242   6.288  -2.491  -0.924  H22   01P  55  
01P  H23   H23   H  0  1  N  N  N  52.992  95.341  35.932  -0.173  -4.189   1.147  H23   01P  56  
#   #
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
01P  C1   C23   DOUB  Y  N   1  
01P  C1   C24   SING  Y  N   2  
01P  N1   C3    SING  N  N   3  
01P  N1   C5    SING  N  N   4  
01P  N1   C15   SING  N  N   5  
01P  O1   C2    SING  N  N   6  
01P  O1   C6    SING  N  N   7  
01P  C2   C3    SING  N  N   8  
01P  N2   C18   SING  N  N   9  
01P  N2   C24   SING  N  N  10  
01P  O2   C14   SING  N  N  11  
01P  O2   C17   SING  N  N  12  
01P  N3   C21   DOUB  Y  N  13  
01P  N3   C22   SING  Y  N  14  
01P  C4   N4    DOUB  Y  N  15  
01P  C4   N5    SING  Y  N  16  
01P  C4   N6    SING  N  N  17  
01P  N4   C23   SING  Y  N  18  
01P  C5   C6    SING  N  N  19  
01P  N5   C24   DOUB  Y  N  20  
01P  N6   C12   SING  N  N  21  
01P  C7   C8    DOUB  Y  N  22  
01P  C7   C20   SING  Y  N  23  
01P  C8   C9    SING  Y  N  24  
01P  C9   C10   DOUB  Y  N  25  
01P  C10  C21   SING  Y  N  26  
01P  C11  C12   DOUB  Y  N  27  
01P  C11  C16   SING  Y  N  28  
01P  C12  C13   SING  Y  N  29  
01P  C13  C14   DOUB  Y  N  30  
01P  C14  C15   SING  Y  N  31  
01P  C15  C16   DOUB  Y  N  32  
01P  C18  C19   SING  Y  N  33  
01P  C18  C22   DOUB  Y  N  34  
01P  C19  C20   DOUB  Y  N  35  
01P  C20  C21   SING  Y  N  36  
01P  C1   H1    SING  N  N  37  
01P  C2   H2    SING  N  N  38  
01P  C2   H2A   SING  N  N  39  
01P  N2   HN2   SING  N  N  40  
01P  C3   H3    SING  N  N  41  
01P  C3   H3A   SING  N  N  42  
01P  C5   H5    SING  N  N  43  
01P  C5   H5A   SING  N  N  44  
01P  C6   H6    SING  N  N  45  
01P  C6   H6A   SING  N  N  46  
01P  N6   HN6   SING  N  N  47  
01P  C7   H7    SING  N  N  48  
01P  C8   H8    SING  N  N  49  
01P  C9   H9    SING  N  N  50  
01P  C10  H10   SING  N  N  51  
01P  C11  H11   SING  N  N  52  
01P  C13  H13   SING  N  N  53  
01P  C16  H16   SING  N  N  54  
01P  C17  H17   SING  N  N  55  
01P  C17  H17A  SING  N  N  56  
01P  C17  H17B  SING  N  N  57  
01P  C19  H19   SING  N  N  58  
01P  C22  H22   SING  N  N  59  
01P  C23  H23   SING  N  N  60  
#   #
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
01P  SMILES            ACDLabs               12.01  "n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5"  
01P  SMILES_CANONICAL  CACTVS                3.370  "COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5"  
01P  SMILES            CACTVS                3.370  "COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5"  
01P  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4"  
01P  SMILES            "OpenEye OEToolkits"  1.7.0  "COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4"  
01P  InChI             InChI                 1.03   "InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)"  
01P  InChIKey          InChI                 1.03   LNEPMZDEABTAPY-UHFFFAOYSA-N  
#   #
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
01P  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine"  
01P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "N2-(3-methoxy-4-morpholin-4-yl-phenyl)-N4-quinolin-3-yl-pyrimidine-2,4-diamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
01P  "Create component"      2011-02-17  RCSB  
01P  "Modify aromatic_flag"  2011-06-04  RCSB  
01P  "Modify descriptor"     2011-06-04  RCSB  
01P  "Modify synonyms"       2021-03-01  PDBE  
01P  "Modify synonyms"       2021-05-11  RCSB  
##
