data_OUS
#

_chem_comp.id                                   OUS
_chem_comp.name                                 "7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H22 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-05
_chem_comp.pdbx_modified_date                   2020-04-24
_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                       370.447
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OUS
_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       6POA
_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
OUS  C02  C1   C  0  1  Y  N  N  116.539  244.084  359.752  -6.288   1.788   0.150  C02  OUS   1  
OUS  C03  C2   C  0  1  Y  N  N  115.942  244.673  360.871  -6.981   0.574   0.043  C03  OUS   2  
OUS  C04  C3   C  0  1  Y  N  N  116.222  246.004  361.160  -6.289  -0.595  -0.071  C04  OUS   3  
OUS  C05  C4   C  0  1  Y  N  N  117.091  246.721  360.325  -4.881  -0.542  -0.077  C05  OUS   4  
OUS  C06  C5   C  0  1  Y  N  N  117.403  248.052  360.567  -4.112  -1.712  -0.191  C06  OUS   5  
OUS  C07  C6   C  0  1  Y  N  N  118.275  248.742  359.725  -2.755  -1.634  -0.194  C07  OUS   6  
OUS  C08  C7   C  0  1  Y  N  N  118.827  248.121  358.605  -2.107  -0.394  -0.084  C08  OUS   7  
OUS  C09  C8   C  0  1  Y  N  N  118.549  246.775  358.385  -2.838   0.775   0.030  C09  OUS   8  
OUS  C10  C9   C  0  1  Y  N  N  117.674  246.092  359.234  -4.240   0.717   0.035  C10  OUS   9  
OUS  C11  C10  C  0  1  N  N  N  115.589  246.654  362.375  -7.012  -1.912  -0.187  C11  OUS  10  
OUS  C21  C11  C  0  1  Y  N  N  119.847  248.836  357.790  -0.625  -0.336  -0.089  C21  OUS  11  
OUS  C22  C12  C  0  1  Y  N  N  120.401  248.297  356.634   0.027   0.890   0.025  C22  OUS  12  
OUS  C23  C13  C  0  1  Y  N  N  121.418  248.984  355.976   1.405   0.940   0.025  C23  OUS  13  
OUS  C24  C14  C  0  1  Y  N  N  121.933  250.184  356.465   2.143  -0.230  -0.088  C24  OUS  14  
OUS  C25  C15  C  0  1  Y  N  N  121.428  250.689  357.661   1.497  -1.454  -0.203  C25  OUS  15  
OUS  C26  C16  C  0  1  Y  N  N  120.411  249.997  358.312   0.119  -1.510  -0.204  C26  OUS  16  
OUS  C27  C17  C  0  1  N  N  N  121.931  251.979  358.291   2.302  -2.722  -0.326  C27  OUS  17  
OUS  C30  C18  C  0  1  N  N  N  123.072  252.062  355.163   4.100   1.114   0.032  C30  OUS  18  
OUS  C32  C19  C  0  1  Y  N  N  124.964  253.619  354.545   6.293   1.023  -1.181  C32  OUS  19  
OUS  C33  C20  C  0  1  Y  N  N  124.522  252.323  354.796   5.601   0.975   0.014  C33  OUS  20  
OUS  C34  C21  C  0  1  Y  N  N  125.430  251.269  354.714   6.304   0.797   1.195  C34  OUS  21  
OUS  C35  C22  C  0  1  Y  N  N  126.753  251.536  354.375   7.683   0.675   1.130  C35  OUS  22  
OUS  C36  C23  C  0  1  Y  N  N  127.136  252.851  354.133   8.307   0.733  -0.102  C36  OUS  23  
OUS  N01  N1   N  0  1  Y  N  N  117.385  244.802  358.991  -4.972   1.832   0.144  N01  OUS  24  
OUS  N02  N2   N  0  1  N  N  N  116.307  242.784  359.423  -7.006   2.970   0.259  N02  OUS  25  
OUS  N28  N3   N  0  1  N  N  N  122.637  251.743  359.569   2.771  -3.135   1.003  N28  OUS  26  
OUS  N31  N4   N  0  1  Y  N  N  126.246  253.850  354.224   7.606   0.897  -1.206  N31  OUS  27  
OUS  O29  O1   O  0  1  N  N  N  122.970  250.761  355.751   3.501  -0.178  -0.088  O29  OUS  28  
OUS  H1   H1   H  0  1  N  N  N  115.274  244.103  361.500  -8.061   0.564   0.050  H1   OUS  29  
OUS  H2   H2   H  0  1  N  N  N  116.966  248.558  361.415  -4.599  -2.672  -0.276  H2   OUS  30  
OUS  H3   H3   H  0  1  N  N  N  118.526  249.770  359.943  -2.169  -2.537  -0.282  H3   OUS  31  
OUS  H4   H4   H  0  1  N  N  N  119.010  246.258  357.557  -2.332   1.725   0.115  H4   OUS  32  
OUS  H5   H5   H  0  1  N  N  N  114.629  247.109  362.090  -7.195  -2.135  -1.238  H5   OUS  33  
OUS  H6   H6   H  0  1  N  N  N  115.417  245.893  363.150  -6.402  -2.702   0.251  H6   OUS  34  
OUS  H7   H7   H  0  1  N  N  N  116.261  247.431  362.767  -7.964  -1.852   0.342  H7   OUS  35  
OUS  H8   H8   H  0  1  N  N  N  120.045  247.353  356.249  -0.547   1.801   0.113  H8   OUS  36  
OUS  H9   H9   H  0  1  N  N  N  121.820  248.576  355.060   1.910   1.890   0.114  H9   OUS  37  
OUS  H10  H10  H  0  1  N  N  N  120.046  250.374  359.256  -0.383  -2.463  -0.288  H10  OUS  38  
OUS  H11  H11  H  0  1  N  N  N  122.623  252.468  357.590   1.679  -3.508  -0.752  H11  OUS  39  
OUS  H12  H12  H  0  1  N  N  N  121.071  252.639  358.479   3.159  -2.546  -0.976  H12  OUS  40  
OUS  H13  H13  H  0  1  N  N  N  122.731  252.820  355.883   3.789   1.572   0.971  H13  OUS  41  
OUS  H14  H14  H  0  1  N  N  N  122.448  252.108  354.258   3.783   1.741  -0.801  H14  OUS  42  
OUS  H15  H15  H  0  1  N  N  N  124.270  254.444  354.609   5.753   1.161  -2.106  H15  OUS  43  
OUS  H16  H16  H  0  1  N  N  N  125.111  250.256  354.911   5.790   0.756   2.144  H16  OUS  44  
OUS  H17  H17  H  0  1  N  N  N  127.472  250.734  354.301   8.263   0.536   2.031  H17  OUS  45  
OUS  H18  H18  H  0  1  N  N  N  128.160  253.070  353.869   9.381   0.634  -0.162  H18  OUS  46  
OUS  H19  H19  H  0  1  N  N  N  116.838  242.546  358.610  -7.976   2.950   0.261  H19  OUS  47  
OUS  H20  H20  H  0  1  N  N  N  116.579  242.194  360.183  -6.538   3.816   0.334  H20  OUS  48  
OUS  H21  H21  H  0  1  N  N  N  122.948  252.616  359.945   1.998  -3.242   1.643  H21  OUS  49  
OUS  H22  H22  H  0  1  N  N  N  122.015  251.304  360.217   3.314  -3.984   0.947  H22  OUS  50  
#   #
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
OUS  C36  N31  DOUB  Y  N   1  
OUS  C36  C35  SING  Y  N   2  
OUS  N31  C32  SING  Y  N   3  
OUS  C35  C34  DOUB  Y  N   4  
OUS  C32  C33  DOUB  Y  N   5  
OUS  C34  C33  SING  Y  N   6  
OUS  C33  C30  SING  N  N   7  
OUS  C30  O29  SING  N  N   8  
OUS  O29  C24  SING  N  N   9  
OUS  C23  C24  DOUB  Y  N  10  
OUS  C23  C22  SING  Y  N  11  
OUS  C24  C25  SING  Y  N  12  
OUS  C22  C21  DOUB  Y  N  13  
OUS  C25  C27  SING  N  N  14  
OUS  C25  C26  DOUB  Y  N  15  
OUS  C21  C26  SING  Y  N  16  
OUS  C21  C08  SING  N  N  17  
OUS  C27  N28  SING  N  N  18  
OUS  C09  C08  DOUB  Y  N  19  
OUS  C09  C10  SING  Y  N  20  
OUS  C08  C07  SING  Y  N  21  
OUS  N01  C10  DOUB  Y  N  22  
OUS  N01  C02  SING  Y  N  23  
OUS  C10  C05  SING  Y  N  24  
OUS  N02  C02  SING  N  N  25  
OUS  C07  C06  DOUB  Y  N  26  
OUS  C02  C03  DOUB  Y  N  27  
OUS  C05  C06  SING  Y  N  28  
OUS  C05  C04  DOUB  Y  N  29  
OUS  C03  C04  SING  Y  N  30  
OUS  C04  C11  SING  N  N  31  
OUS  C03  H1   SING  N  N  32  
OUS  C06  H2   SING  N  N  33  
OUS  C07  H3   SING  N  N  34  
OUS  C09  H4   SING  N  N  35  
OUS  C11  H5   SING  N  N  36  
OUS  C11  H6   SING  N  N  37  
OUS  C11  H7   SING  N  N  38  
OUS  C22  H8   SING  N  N  39  
OUS  C23  H9   SING  N  N  40  
OUS  C26  H10  SING  N  N  41  
OUS  C27  H11  SING  N  N  42  
OUS  C27  H12  SING  N  N  43  
OUS  C30  H13  SING  N  N  44  
OUS  C30  H14  SING  N  N  45  
OUS  C32  H15  SING  N  N  46  
OUS  C34  H16  SING  N  N  47  
OUS  C35  H17  SING  N  N  48  
OUS  C36  H18  SING  N  N  49  
OUS  N02  H19  SING  N  N  50  
OUS  N02  H20  SING  N  N  51  
OUS  N28  H21  SING  N  N  52  
OUS  N28  H22  SING  N  N  53  
#   #
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
OUS  SMILES            ACDLabs               12.01  "c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCc4cnccc4)CN)N"  
OUS  InChI             InChI                 1.03   "InChI=1S/C23H22N4O/c1-15-9-23(25)27-21-11-18(4-6-20(15)21)17-5-7-22(19(10-17)12-24)28-14-16-3-2-8-26-13-16/h2-11,13H,12,14,24H2,1H3,(H2,25,27)"  
OUS  InChIKey          InChI                 1.03   RSZQDXJFSPTWRD-UHFFFAOYSA-N  
OUS  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cccnc4)c(CN)c3"  
OUS  SMILES            CACTVS                3.385  "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cccnc4)c(CN)c3"  
OUS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cccnc4)N"  
OUS  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cccnc4)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
OUS  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine"  
OUS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "7-[3-(aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl]-4-methyl-quinolin-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
OUS  "Create component"  2019-07-05  RCSB  
OUS  "Initial release"   2020-04-29  RCSB  
##
