data_OSY
#

_chem_comp.id                                   OSY
_chem_comp.name                                 "7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H17 N3"
_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                       263.337
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OSY
_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       6PNB
_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
OSY  N28  N1   N  0  1  N  N  N  124.766  250.935  356.298  -6.505   0.466   1.042  N28  OSY   1  
OSY  C27  C1   C  0  1  N  N  N  123.766  251.980  356.601  -5.968   0.368  -0.322  C27  OSY   2  
OSY  C24  C2   C  0  1  Y  N  N  122.582  251.425  357.381  -4.475   0.170  -0.259  C24  OSY   3  
OSY  C23  C3   C  0  1  Y  N  N  121.399  252.154  357.479  -3.951  -1.109  -0.208  C23  OSY   4  
OSY  C22  C4   C  0  1  Y  N  N  120.309  251.654  358.188  -2.585  -1.297  -0.151  C22  OSY   5  
OSY  C25  C5   C  0  1  Y  N  N  122.672  250.182  357.998  -3.634   1.268  -0.260  C25  OSY   6  
OSY  C26  C6   C  0  1  Y  N  N  121.580  249.681  358.697  -2.266   1.092  -0.204  C26  OSY   7  
OSY  C21  C7   C  0  1  Y  N  N  120.391  250.402  358.784  -1.733  -0.194  -0.146  C21  OSY   8  
OSY  C08  C8   C  0  1  Y  N  N  119.309  249.767  359.591  -0.263  -0.389  -0.084  C08  OSY   9  
OSY  C09  C9   C  0  1  Y  N  N  118.996  248.429  359.381   0.574   0.712  -0.073  C09  OSY  10  
OSY  C07  C10  C  0  1  Y  N  N  118.657  250.473  360.600   0.264  -1.688  -0.031  C07  OSY  11  
OSY  C06  C11  C  0  1  Y  N  N  117.693  249.845  361.377   1.607  -1.891   0.026  C06  OSY  12  
OSY  C05  C12  C  0  1  Y  N  N  117.370  248.511  361.145   2.483  -0.793   0.033  C05  OSY  13  
OSY  C04  C13  C  0  1  Y  N  N  116.411  247.863  361.914   3.879  -0.977   0.092  C04  OSY  14  
OSY  C11  C14  C  0  1  N  N  N  115.748  248.653  362.995   4.474  -2.360   0.149  C11  OSY  15  
OSY  C03  C15  C  0  1  Y  N  N  116.094  246.524  361.682   4.677   0.127   0.097  C03  OSY  16  
OSY  C02  C16  C  0  1  Y  N  N  116.773  245.857  360.658   4.103   1.405   0.042  C02  OSY  17  
OSY  N02  N2   N  0  1  N  N  N  116.530  244.553  360.356   4.928   2.520   0.047  N02  OSY  18  
OSY  N01  N3   N  0  1  Y  N  N  117.708  246.515  359.938   2.797   1.571  -0.013  N01  OSY  19  
OSY  C10  C17  C  0  1  Y  N  N  118.018  247.808  360.149   1.963   0.525  -0.015  C10  OSY  20  
OSY  H1   H1   H  0  1  N  N  N  125.525  251.338  355.787  -6.050   1.204   1.558  H1   OSY  21  
OSY  H2   H2   H  0  1  N  N  N  125.109  250.545  357.152  -7.505   0.599   1.027  H2   OSY  22  
OSY  H4   H4   H  0  1  N  N  N  124.246  252.769  357.198  -6.425  -0.479  -0.832  H4   OSY  23  
OSY  H5   H5   H  0  1  N  N  N  123.400  252.407  355.655  -6.190   1.285  -0.867  H5   OSY  24  
OSY  H6   H6   H  0  1  N  N  N  121.326  253.119  356.999  -4.612  -1.963  -0.212  H6   OSY  25  
OSY  H7   H7   H  0  1  N  N  N  119.404  252.237  358.274  -2.177  -2.296  -0.110  H7   OSY  26  
OSY  H8   H8   H  0  1  N  N  N  123.585  249.609  357.934  -4.048   2.264  -0.305  H8   OSY  27  
OSY  H9   H9   H  0  1  N  N  N  121.654  248.718  359.180  -1.610   1.951  -0.205  H9   OSY  28  
OSY  H10  H10  H  0  1  N  N  N  119.515  247.869  358.617   0.161   1.709  -0.110  H10  OSY  29  
OSY  H11  H11  H  0  1  N  N  N  118.902  251.510  360.778  -0.404  -2.536  -0.036  H11  OSY  30  
OSY  H12  H12  H  0  1  N  N  N  117.193  250.392  362.163   2.000  -2.896   0.067  H12  OSY  31  
OSY  H13  H13  H  0  1  N  N  N  114.847  249.141  362.594   4.658  -2.719  -0.863  H13  OSY  32  
OSY  H14  H14  H  0  1  N  N  N  115.465  247.981  363.819   5.414  -2.329   0.700  H14  OSY  33  
OSY  H15  H15  H  0  1  N  N  N  116.444  249.419  363.369   3.780  -3.034   0.653  H15  OSY  34  
OSY  H16  H16  H  0  1  N  N  N  115.347  246.018  362.276   5.751   0.019   0.142  H16  OSY  35  
OSY  H17  H17  H  0  1  N  N  N  117.120  244.270  359.600   5.891   2.410   0.087  H17  OSY  36  
OSY  H18  H18  H  0  1  N  N  N  116.719  243.985  361.157   4.543   3.409   0.010  H18  OSY  37  
#   #
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
OSY  N28  C27  SING  N  N   1  
OSY  C27  C24  SING  N  N   2  
OSY  C24  C23  DOUB  Y  N   3  
OSY  C24  C25  SING  Y  N   4  
OSY  C23  C22  SING  Y  N   5  
OSY  C25  C26  DOUB  Y  N   6  
OSY  C22  C21  DOUB  Y  N   7  
OSY  C26  C21  SING  Y  N   8  
OSY  C21  C08  SING  N  N   9  
OSY  C09  C08  DOUB  Y  N  10  
OSY  C09  C10  SING  Y  N  11  
OSY  C08  C07  SING  Y  N  12  
OSY  N01  C10  DOUB  Y  N  13  
OSY  N01  C02  SING  Y  N  14  
OSY  C10  C05  SING  Y  N  15  
OSY  N02  C02  SING  N  N  16  
OSY  C07  C06  DOUB  Y  N  17  
OSY  C02  C03  DOUB  Y  N  18  
OSY  C05  C06  SING  Y  N  19  
OSY  C05  C04  DOUB  Y  N  20  
OSY  C03  C04  SING  Y  N  21  
OSY  C04  C11  SING  N  N  22  
OSY  N28  H1   SING  N  N  23  
OSY  N28  H2   SING  N  N  24  
OSY  C27  H4   SING  N  N  25  
OSY  C27  H5   SING  N  N  26  
OSY  C23  H6   SING  N  N  27  
OSY  C22  H7   SING  N  N  28  
OSY  C25  H8   SING  N  N  29  
OSY  C26  H9   SING  N  N  30  
OSY  C09  H10  SING  N  N  31  
OSY  C07  H11  SING  N  N  32  
OSY  C06  H12  SING  N  N  33  
OSY  C11  H13  SING  N  N  34  
OSY  C11  H14  SING  N  N  35  
OSY  C11  H15  SING  N  N  36  
OSY  C03  H16  SING  N  N  37  
OSY  N02  H17  SING  N  N  38  
OSY  N02  H18  SING  N  N  39  
#   #
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
OSY  SMILES            ACDLabs               12.01  "NCc1ccc(cc1)c2ccc3c(C)cc(N)nc3c2"  
OSY  InChI             InChI                 1.03   "InChI=1S/C17H17N3/c1-11-8-17(19)20-16-9-14(6-7-15(11)16)13-4-2-12(10-18)3-5-13/h2-9H,10,18H2,1H3,(H2,19,20)"  
OSY  InChIKey          InChI                 1.03   ODOXISOTMVXLOX-UHFFFAOYSA-N  
OSY  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(N)nc2cc(ccc12)c3ccc(CN)cc3"  
OSY  SMILES            CACTVS                3.385  "Cc1cc(N)nc2cc(ccc12)c3ccc(CN)cc3"  
OSY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CN)N"  
OSY  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CN)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
OSY  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine"  
OSY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "7-[4-(aminomethyl)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
OSY  "Create component"  2019-07-03  RCSB  
OSY  "Initial release"   2020-04-29  RCSB  
##
