data_OS7
#

_chem_comp.id                                   OS7
_chem_comp.name                                 "7-{3-(aminomethyl)-4-[(pyridin-2-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                    2019-07-03
_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                    OS7
_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       6PN5
_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
OS7  C10  C1   C  0  1  Y  N  N  12.548   1.315  58.650  -4.234   0.720   0.029  C10  OS7   1  
OS7  C11  C2   C  0  1  Y  N  N  14.594   4.227  57.450  -0.620  -0.339  -0.077  C11  OS7   2  
OS7  C13  C3   C  0  1  Y  N  N  15.407   6.231  56.412   1.411   0.938   0.012  C13  OS7   3  
OS7  C14  C4   C  0  1  Y  N  N  16.598   5.612  56.021   2.148  -0.234  -0.088  C14  OS7   4  
OS7  C15  C5   C  0  1  Y  N  N  16.774   4.265  56.360   1.501  -1.459  -0.177  C15  OS7   5  
OS7  C16  C6   C  0  1  Y  N  N  15.782   3.606  57.085   0.123  -1.514  -0.172  C16  OS7   6  
OS7  C17  C7   C  0  1  N  N  N  18.008   3.456  56.014   2.305  -2.729  -0.286  C17  OS7   7  
OS7  C20  C8   C  0  1  N  N  N  18.904   6.526  55.521   4.106   1.110   0.001  C20  OS7   8  
OS7  C22  C9   C  0  1  Y  N  N  19.428   7.721  54.763   5.607   0.970  -0.021  C22  OS7   9  
OS7  C23  C10  C  0  1  Y  N  N  18.551   8.748  54.470   6.174  -0.286  -0.121  C23  OS7  10  
OS7  C02  C11  C  0  1  Y  N  N  11.514  -0.763  58.995  -6.282   1.795   0.114  C02  OS7  11  
OS7  C03  C12  C  0  1  Y  N  N  10.858  -0.266  60.130  -6.975   0.580   0.025  C03  OS7  12  
OS7  C04  C13  C  0  1  Y  N  N  11.072   1.058  60.518  -6.285  -0.592  -0.057  C04  OS7  13  
OS7  C05  C14  C  0  1  Y  N  N  11.917   1.852  59.761  -4.876  -0.539  -0.063  C05  OS7  14  
OS7  C06  C15  C  0  1  Y  N  N  12.144   3.174  60.119  -4.109  -1.712  -0.158  C06  OS7  15  
OS7  C07  C16  C  0  1  Y  N  N  12.989   3.963  59.346  -2.752  -1.636  -0.162  C07  OS7  16  
OS7  C08  C17  C  0  1  Y  N  N  13.630   3.422  58.240  -2.102  -0.395  -0.072  C08  OS7  17  
OS7  C09  C18  C  0  1  Y  N  N  13.409   2.098  57.896  -2.832   0.776   0.024  C09  OS7  18  
OS7  C12  C19  C  0  1  Y  N  N  14.424   5.557  57.135   0.033   0.890   0.018  C12  OS7  19  
OS7  C24  C20  C  0  1  Y  N  N  19.029   9.852  53.786   7.555  -0.404  -0.140  C24  OS7  20  
OS7  C25  C21  C  0  1  Y  N  N  20.366   9.901  53.411   8.317   0.751  -0.058  C25  OS7  21  
OS7  C26  C22  C  0  1  Y  N  N  21.210   8.843  53.710   7.680   1.973   0.040  C26  OS7  22  
OS7  C4A  C23  C  0  1  N  N  N  10.401   1.656  61.724  -7.009  -1.910  -0.153  C4A  OS7  23  
OS7  N01  N1   N  0  1  Y  N  N  12.341   0.033  58.287  -4.965   1.838   0.113  N01  OS7  24  
OS7  N02  N2   N  0  1  N  N  N  11.340  -2.041  58.568  -6.998   2.980   0.197  N02  OS7  25  
OS7  N18  N3   N  0  1  N  N  N  18.618   2.919  57.243   2.785  -3.121   1.046  N18  OS7  26  
OS7  N21  N4   N  0  1  Y  N  N  20.727   7.787  54.377   6.363   2.048   0.051  N21  OS7  27  
OS7  O19  O1   O  0  1  N  N  N  17.495   6.376  55.291   3.506  -0.183  -0.094  O19  OS7  28  
OS7  H1   H1   H  0  1  N  N  N  15.243   7.265  56.145   1.917   1.890   0.086  H1   OS7  29  
OS7  H2   H2   H  0  1  N  N  N  15.943   2.577  57.373  -0.380  -2.468  -0.241  H2   OS7  30  
OS7  H3   H3   H  0  1  N  N  N  17.724   2.623  55.354   1.678  -3.522  -0.694  H3   OS7  31  
OS7  H4   H4   H  0  1  N  N  N  18.734   4.102  55.499   3.157  -2.564  -0.946  H4   OS7  32  
OS7  H5   H5   H  0  1  N  N  N  19.427   5.620  55.180   3.799   1.587   0.932  H5   OS7  33  
OS7  H6   H6   H  0  1  N  N  N  19.084   6.670  56.597   3.786   1.722  -0.843  H6   OS7  34  
OS7  H7   H7   H  0  1  N  N  N  17.515   8.690  54.768   5.549  -1.165  -0.183  H7   OS7  35  
OS7  H8   H8   H  0  1  N  N  N  10.194  -0.901  60.698  -8.055   0.573   0.028  H8   OS7  36  
OS7  H9   H9   H  0  1  N  N  N  11.666   3.588  60.995  -4.596  -2.673  -0.228  H9   OS7  37  
OS7  H10  H10  H  0  1  N  N  N  13.147   4.999  59.607  -2.166  -2.541  -0.235  H10  OS7  38  
OS7  H11  H11  H  0  1  N  N  N  13.909   1.674  57.038  -2.326   1.728   0.093  H11  OS7  39  
OS7  H12  H12  H  0  1  N  N  N  13.531   6.077  57.448  -0.540   1.802   0.095  H12  OS7  40  
OS7  H13  H13  H  0  1  N  N  N  18.367  10.670  53.545   8.026  -1.373  -0.217  H13  OS7  41  
OS7  H14  H14  H  0  1  N  N  N  20.748  10.764  52.886   9.396   0.696  -0.065  H14  OS7  42  
OS7  H15  H15  H  0  1  N  N  N  22.247   8.870  53.408   8.266   2.878   0.105  H15  OS7  43  
OS7  H16  H16  H  0  1  N  N  N   9.438   2.098  61.427  -7.182  -2.154  -1.201  H16  OS7  44  
OS7  H17  H17  H  0  1  N  N  N  10.228   0.870  62.474  -6.404  -2.691   0.308  H17  OS7  45  
OS7  H18  H18  H  0  1  N  N  N  11.046   2.437  62.153  -7.965  -1.837   0.366  H18  OS7  46  
OS7  H19  H19  H  0  1  N  N  N  11.888  -2.196  57.746  -7.968   2.962   0.194  H19  OS7  47  
OS7  H20  H20  H  0  1  N  N  N  11.630  -2.674  59.285  -6.529   3.827   0.259  H20  OS7  48  
OS7  H21  H21  H  0  1  N  N  N  19.431   2.387  57.007   2.017  -3.217   1.693  H21  OS7  49  
OS7  H22  H22  H  0  1  N  N  N  18.877   3.675  57.844   3.327  -3.970   0.999  H22  OS7  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
OS7  C25  C26  DOUB  Y  N   1  
OS7  C25  C24  SING  Y  N   2  
OS7  C26  N21  SING  Y  N   3  
OS7  C24  C23  DOUB  Y  N   4  
OS7  N21  C22  DOUB  Y  N   5  
OS7  C23  C22  SING  Y  N   6  
OS7  C22  C20  SING  N  N   7  
OS7  O19  C20  SING  N  N   8  
OS7  O19  C14  SING  N  N   9  
OS7  C17  C15  SING  N  N  10  
OS7  C17  N18  SING  N  N  11  
OS7  C14  C15  DOUB  Y  N  12  
OS7  C14  C13  SING  Y  N  13  
OS7  C15  C16  SING  Y  N  14  
OS7  C13  C12  DOUB  Y  N  15  
OS7  C16  C11  DOUB  Y  N  16  
OS7  C12  C11  SING  Y  N  17  
OS7  C11  C08  SING  N  N  18  
OS7  C09  C08  DOUB  Y  N  19  
OS7  C09  C10  SING  Y  N  20  
OS7  C08  C07  SING  Y  N  21  
OS7  N01  C10  DOUB  Y  N  22  
OS7  N01  C02  SING  Y  N  23  
OS7  N02  C02  SING  N  N  24  
OS7  C10  C05  SING  Y  N  25  
OS7  C02  C03  DOUB  Y  N  26  
OS7  C07  C06  DOUB  Y  N  27  
OS7  C05  C06  SING  Y  N  28  
OS7  C05  C04  DOUB  Y  N  29  
OS7  C03  C04  SING  Y  N  30  
OS7  C04  C4A  SING  N  N  31  
OS7  C13  H1   SING  N  N  32  
OS7  C16  H2   SING  N  N  33  
OS7  C17  H3   SING  N  N  34  
OS7  C17  H4   SING  N  N  35  
OS7  C20  H5   SING  N  N  36  
OS7  C20  H6   SING  N  N  37  
OS7  C23  H7   SING  N  N  38  
OS7  C03  H8   SING  N  N  39  
OS7  C06  H9   SING  N  N  40  
OS7  C07  H10  SING  N  N  41  
OS7  C09  H11  SING  N  N  42  
OS7  C12  H12  SING  N  N  43  
OS7  C24  H13  SING  N  N  44  
OS7  C25  H14  SING  N  N  45  
OS7  C26  H15  SING  N  N  46  
OS7  C4A  H16  SING  N  N  47  
OS7  C4A  H17  SING  N  N  48  
OS7  C4A  H18  SING  N  N  49  
OS7  N02  H19  SING  N  N  50  
OS7  N02  H20  SING  N  N  51  
OS7  N18  H21  SING  N  N  52  
OS7  N18  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
OS7  SMILES            ACDLabs               12.01  "c41c(c(cc(n1)N)C)ccc(c2cc(c(cc2)OCc3ccccn3)CN)c4"  
OS7  InChI             InChI                 1.03   "InChI=1S/C23H22N4O/c1-15-10-23(25)27-21-12-17(5-7-20(15)21)16-6-8-22(18(11-16)13-24)28-14-19-4-2-3-9-26-19/h2-12H,13-14,24H2,1H3,(H2,25,27)"  
OS7  InChIKey          InChI                 1.03   IYSGQZIVZRDDAE-UHFFFAOYSA-N  
OS7  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccccn4)c(CN)c3"  
OS7  SMILES            CACTVS                3.385  "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccccn4)c(CN)c3"  
OS7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccccn4)N"  
OS7  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccccn4)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
OS7  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine"  
OS7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "7-[3-(aminomethyl)-4-(pyridin-2-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
OS7  "Create component"  2019-07-03  RCSB  
OS7  "Initial release"   2020-04-29  RCSB  
##
