data_LBK
#

_chem_comp.id                                   LBK
_chem_comp.name                                 "6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H19 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-02
_chem_comp.pdbx_modified_date                   2020-08-21
_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                       309.362
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LBK
_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       6SFR
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
LBK  C4   C1   C  0  1  Y  N  N  -51.565  20.498  -45.215  -1.317   0.806   0.155  C4   LBK   1  
LBK  C5   C2   C  0  1  Y  N  N  -50.574  22.508  -46.890  -3.559  -0.826  -0.262  C5   LBK   2  
LBK  C10  C3   C  0  1  Y  N  N  -50.239  21.194  -47.116  -3.692   0.538  -0.125  C10  LBK   3  
LBK  C15  C4   C  0  1  Y  N  N  -55.680  21.480  -42.549   3.640  -0.121   0.003  C15  LBK   4  
LBK  C17  C5   C  0  1  N  N  N  -50.324  17.896  -45.613  -1.541   3.469   0.416  C17  LBK   5  
LBK  C20  C6   C  0  1  Y  N  N  -56.064  20.178  -42.841   4.705  -0.536  -0.775  C20  LBK   6  
LBK  C21  C7   C  0  1  Y  N  N  -57.728  22.260  -43.567   4.556   2.089   0.077  C21  LBK   7  
LBK  C22  C8   C  0  1  Y  N  N  -57.291  19.914  -43.439   5.694   0.362  -1.129  C22  LBK   8  
LBK  C1   C9   C  0  1  Y  N  N  -51.949  21.847  -44.988  -1.156  -0.580   0.030  C1   LBK   9  
LBK  C11  C10  C  0  1  Y  N  N  -52.548  24.454  -44.643  -0.900  -3.246  -0.217  C11  LBK  10  
LBK  C12  C11  C  0  1  N  N  R  -54.310  21.772  -41.965   2.562  -1.101   0.389  C12  LBK  11  
LBK  C16  C12  C  0  1  N  N  N  -54.001  20.932  -40.738   2.804  -1.588   1.819  C16  LBK  12  
LBK  C18  C13  C  0  1  N  N  N  -49.086  21.677  -49.148  -6.028   0.225  -0.430  C18  LBK  13  
LBK  C19  C14  C  0  1  Y  N  N  -56.499  22.517  -42.975   3.568   1.191   0.432  C19  LBK  14  
LBK  C2   C15  C  0  1  Y  N  N  -51.436  22.858  -45.831  -2.287  -1.407  -0.181  C2   LBK  15  
LBK  C23  C16  C  0  1  Y  N  N  -58.122  20.958  -43.795   5.619   1.676  -0.705  C23  LBK  16  
LBK  C3   C17  C  0  1  Y  N  N  -52.818  22.306  -43.921   0.116  -1.195   0.108  C3   LBK  17  
LBK  C9   C18  C  0  1  Y  N  N  -50.721  20.176  -46.249  -2.568   1.350   0.078  C9   LBK  18  
LBK  N6   N1   N  0  1  Y  N  N  -51.741  24.187  -45.659  -2.104  -2.731  -0.297  N6   LBK  19  
LBK  N7   N2   N  0  1  N  N  N  -53.329  21.436  -42.995   1.255  -0.444   0.312  N7   LBK  20  
LBK  N8   N3   N  0  1  Y  N  N  -53.104  23.609  -43.768   0.184  -2.514  -0.021  N8   LBK  21  
LBK  O13  O1   O  0  1  N  N  N  -50.346  18.914  -46.605  -2.725   2.694   0.211  O13  LBK  22  
LBK  O14  O2   O  0  1  N  N  N  -49.450  20.748  -48.135  -4.924   1.103  -0.204  O14  LBK  23  
LBK  H25  H1   H  0  1  N  N  N  -51.940  19.719  -44.568  -0.458   1.440   0.316  H25  LBK  24  
LBK  H26  H2   H  0  1  N  N  N  -50.173  23.280  -47.530  -4.430  -1.444  -0.422  H26  LBK  25  
LBK  H32  H3   H  0  1  N  N  N  -50.001  16.948  -46.067  -0.869   3.335  -0.432  H32  LBK  26  
LBK  H33  H4   H  0  1  N  N  N  -49.622  18.178  -44.814  -1.807   4.522   0.506  H33  LBK  27  
LBK  H34  H5   H  0  1  N  N  N  -51.332  17.775  -45.189  -1.045   3.140   1.329  H34  LBK  28  
LBK  H39  H6   H  0  1  N  N  N  -55.401  19.360  -42.601   4.764  -1.563  -1.106  H39  LBK  29  
LBK  H40  H7   H  0  1  N  N  N  -58.374  23.078  -43.849   4.500   3.115   0.412  H40  LBK  30  
LBK  H41  H8   H  0  1  N  N  N  -57.594  18.894  -43.625   6.526   0.038  -1.736  H41  LBK  31  
LBK  H28  H9   H  0  1  N  N  N  -52.790  25.497  -44.502  -0.789  -4.316  -0.315  H28  LBK  32  
LBK  H24  H10  H  0  1  N  N  N  -54.241  22.839  -41.706   2.582  -1.951  -0.293  H24  LBK  33  
LBK  H31  H11  H  0  1  N  N  N  -54.725  21.163  -39.943   3.776  -2.077   1.876  H31  LBK  34  
LBK  H29  H12  H  0  1  N  N  N  -54.070  19.865  -40.997   2.784  -0.738   2.501  H29  LBK  35  
LBK  H30  H13  H  0  1  N  N  N  -52.984  21.159  -40.385   2.024  -2.297   2.098  H30  LBK  36  
LBK  H35  H14  H  0  1  N  N  N  -48.454  21.176  -49.896  -6.090  -0.498   0.383  H35  LBK  37  
LBK  H36  H15  H  0  1  N  N  N  -49.994  22.063  -49.635  -6.951   0.804  -0.472  H36  LBK  38  
LBK  H37  H16  H  0  1  N  N  N  -48.529  22.511  -48.697  -5.887  -0.301  -1.374  H37  LBK  39  
LBK  H38  H17  H  0  1  N  N  N  -56.175  23.539  -42.844   2.737   1.515   1.042  H38  LBK  40  
LBK  H42  H18  H  0  1  N  N  N  -59.080  20.755  -44.252   6.391   2.378  -0.982  H42  LBK  41  
LBK  H27  H19  H  0  1  N  N  N  -53.746  20.699  -43.527   1.190   0.520   0.405  H27  LBK  42  
#   #
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
LBK  C18  O14  SING  N  N   1  
LBK  O14  C10  SING  N  N   2  
LBK  C10  C5   DOUB  Y  N   3  
LBK  C10  C9   SING  Y  N   4  
LBK  C5   C2   SING  Y  N   5  
LBK  O13  C9   SING  N  N   6  
LBK  O13  C17  SING  N  N   7  
LBK  C9   C4   DOUB  Y  N   8  
LBK  C2   N6   DOUB  Y  N   9  
LBK  C2   C1   SING  Y  N  10  
LBK  N6   C11  SING  Y  N  11  
LBK  C4   C1   SING  Y  N  12  
LBK  C1   C3   DOUB  Y  N  13  
LBK  C11  N8   DOUB  Y  N  14  
LBK  C3   N8   SING  Y  N  15  
LBK  C3   N7   SING  N  N  16  
LBK  C23  C21  DOUB  Y  N  17  
LBK  C23  C22  SING  Y  N  18  
LBK  C21  C19  SING  Y  N  19  
LBK  C22  C20  DOUB  Y  N  20  
LBK  N7   C12  SING  N  N  21  
LBK  C19  C15  DOUB  Y  N  22  
LBK  C20  C15  SING  Y  N  23  
LBK  C15  C12  SING  N  N  24  
LBK  C12  C16  SING  N  N  25  
LBK  C4   H25  SING  N  N  26  
LBK  C5   H26  SING  N  N  27  
LBK  C17  H32  SING  N  N  28  
LBK  C17  H33  SING  N  N  29  
LBK  C17  H34  SING  N  N  30  
LBK  C20  H39  SING  N  N  31  
LBK  C21  H40  SING  N  N  32  
LBK  C22  H41  SING  N  N  33  
LBK  C11  H28  SING  N  N  34  
LBK  C12  H24  SING  N  N  35  
LBK  C16  H31  SING  N  N  36  
LBK  C16  H29  SING  N  N  37  
LBK  C16  H30  SING  N  N  38  
LBK  C18  H35  SING  N  N  39  
LBK  C18  H36  SING  N  N  40  
LBK  C18  H37  SING  N  N  41  
LBK  C19  H38  SING  N  N  42  
LBK  C23  H42  SING  N  N  43  
LBK  N7   H27  SING  N  N  44  
#   #
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
LBK  InChI             InChI                 1.03   "InChI=1S/C18H19N3O2/c1-12(13-7-5-4-6-8-13)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h4-12H,1-3H3,(H,19,20,21)/t12-/m1/s1"  
LBK  InChIKey          InChI                 1.03   RJFMUYZWDLSYSX-GFCCVEGCSA-N  
LBK  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC"  
LBK  SMILES            CACTVS                3.385  "COc1cc2ncnc(N[CH](C)c3ccccc3)c2cc1OC"  
LBK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC"  
LBK  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC"  
#
_pdbx_chem_comp_identifier.comp_id          LBK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-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
LBK  "Create component"  2019-08-02  PDBE  
LBK  "Initial release"   2020-08-26  RCSB  
##
