data_8B2
#

_chem_comp.id                                   8B2
_chem_comp.name                                 "(1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H18 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-09-14
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       206.284
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8B2
_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       5SBR
_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
8B2  C15  C1   C  0  1  N  N  N   0.034  5.155   -8.014  -2.384   1.198  -0.020  C15  8B2   1  
8B2  C01  C2   C  0  1  N  N  N   2.684  1.294  -13.819   4.566   0.599   0.986  C01  8B2   2  
8B2  C02  C3   C  0  1  N  N  R   2.224  2.712  -13.691   3.887   0.262  -0.343  C02  8B2   3  
8B2  N03  N1   N  0  1  N  N  N   1.080  2.954  -14.620   4.384  -1.030  -0.833  N03  8B2   4  
8B2  C04  C4   C  0  1  Y  N  N   1.857  3.008  -12.192   2.396   0.182  -0.139  C04  8B2   5  
8B2  C05  C5   C  0  1  Y  N  N   1.312  1.995  -11.429   1.834  -0.959   0.404  C05  8B2   6  
8B2  C06  C6   C  0  1  Y  N  N   0.928  2.273  -10.140   0.468  -1.035   0.592  C06  8B2   7  
8B2  C07  C7   C  0  1  Y  N  N   1.104  3.546   -9.632  -0.342   0.035   0.235  C07  8B2   8  
8B2  C08  C8   C  0  1  Y  N  N   1.650  4.571  -10.401   0.226   1.180  -0.310  C08  8B2   9  
8B2  C09  C9   C  0  1  Y  N  N   1.946  4.304  -11.717   1.593   1.252  -0.491  C09  8B2  10  
8B2  N10  N2   N  0  1  N  N  N   0.661  3.825   -8.261  -1.724  -0.039   0.423  N10  8B2  11  
8B2  C11  C10  C  0  1  N  N  N  -0.076  2.755   -7.549  -2.288  -1.207  -0.268  C11  8B2  12  
8B2  C12  C11  C  0  1  N  N  N  -0.383  3.063   -6.097  -3.791  -1.284   0.013  C12  8B2  13  
8B2  O13  O1   O  0  1  N  N  N  -0.699  4.416   -5.795  -4.410  -0.062  -0.396  O13  8B2  14  
8B2  C14  C12  C  0  1  N  N  N  -0.065  5.455   -6.510  -3.885   1.097   0.259  C14  8B2  15  
8B2  H1   H1   H  0  1  N  N  N   0.644  5.934   -8.495  -1.969   2.047   0.523  H1   8B2  16  
8B2  H2   H2   H  0  1  N  N  N  -0.977  5.161   -8.448  -2.220   1.334  -1.089  H2   8B2  17  
8B2  H3   H3   H  0  1  N  N  N   3.526  1.118  -13.134   4.340  -0.178   1.717  H3   8B2  18  
8B2  H4   H4   H  0  1  N  N  N   1.856  0.616  -13.564   5.644   0.657   0.839  H4   8B2  19  
8B2  H5   H5   H  0  1  N  N  N   3.007  1.105  -14.853   4.197   1.558   1.350  H5   8B2  20  
8B2  H6   H6   H  0  1  N  N  N   3.053  3.378  -13.971   4.112   1.039  -1.073  H6   8B2  21  
8B2  H7   H7   H  0  1  N  N  N   0.774  3.902  -14.533   4.187  -1.767  -0.174  H7   8B2  22  
8B2  H8   H8   H  0  1  N  N  N   1.373  2.783  -15.561   3.999  -1.245  -1.741  H8   8B2  23  
8B2  H10  H10  H  0  1  N  N  N   1.190  1.003  -11.838   2.464  -1.791   0.681  H10  8B2  24  
8B2  H11  H11  H  0  1  N  N  N   0.490  1.500   -9.526   0.030  -1.927   1.016  H11  8B2  25  
8B2  H12  H12  H  0  1  N  N  N   1.835  5.547   -9.976  -0.401   2.014  -0.589  H12  8B2  26  
8B2  H13  H13  H  0  1  N  N  N   2.247  5.104  -12.378   2.035   2.143  -0.910  H13  8B2  27  
8B2  H14  H14  H  0  1  N  N  N  -1.028  2.586   -8.073  -2.123  -1.110  -1.341  H14  8B2  28  
8B2  H15  H15  H  0  1  N  N  N   0.530  1.838   -7.585  -1.803  -2.114   0.094  H15  8B2  29  
8B2  H16  H16  H  0  1  N  N  N  -1.241  2.443   -5.797  -4.223  -2.115  -0.543  H16  8B2  30  
8B2  H17  H17  H  0  1  N  N  N   0.498  2.783   -5.501  -3.954  -1.435   1.080  H17  8B2  31  
8B2  H18  H18  H  0  1  N  N  N   0.950  5.591   -6.109  -4.051   1.015   1.333  H18  8B2  32  
8B2  H19  H19  H  0  1  N  N  N  -0.641  6.382   -6.372  -4.387   1.987  -0.121  H19  8B2  33  
#   #
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
8B2  N03  C02  SING  N  N   1  
8B2  C01  C02  SING  N  N   2  
8B2  C02  C04  SING  N  N   3  
8B2  C04  C09  DOUB  Y  N   4  
8B2  C04  C05  SING  Y  N   5  
8B2  C09  C08  SING  Y  N   6  
8B2  C05  C06  DOUB  Y  N   7  
8B2  C08  C07  DOUB  Y  N   8  
8B2  C06  C07  SING  Y  N   9  
8B2  C07  N10  SING  N  N  10  
8B2  N10  C15  SING  N  N  11  
8B2  N10  C11  SING  N  N  12  
8B2  C15  C14  SING  N  N  13  
8B2  C11  C12  SING  N  N  14  
8B2  C14  O13  SING  N  N  15  
8B2  C12  O13  SING  N  N  16  
8B2  C15  H1   SING  N  N  17  
8B2  C15  H2   SING  N  N  18  
8B2  C01  H3   SING  N  N  19  
8B2  C01  H4   SING  N  N  20  
8B2  C01  H5   SING  N  N  21  
8B2  C02  H6   SING  N  N  22  
8B2  N03  H7   SING  N  N  23  
8B2  N03  H8   SING  N  N  24  
8B2  C05  H10  SING  N  N  25  
8B2  C06  H11  SING  N  N  26  
8B2  C08  H12  SING  N  N  27  
8B2  C09  H13  SING  N  N  28  
8B2  C11  H14  SING  N  N  29  
8B2  C11  H15  SING  N  N  30  
8B2  C12  H16  SING  N  N  31  
8B2  C12  H17  SING  N  N  32  
8B2  C14  H18  SING  N  N  33  
8B2  C14  H19  SING  N  N  34  
#   #
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
8B2  SMILES            ACDLabs               12.01  "CC(N)c1ccc(cc1)N1CCOCC1"  
8B2  InChI             InChI                 1.03   "InChI=1S/C12H18N2O/c1-10(13)11-2-4-12(5-3-11)14-6-8-15-9-7-14/h2-5,10H,6-9,13H2,1H3/t10-/m1/s1"  
8B2  InChIKey          InChI                 1.03   NQOHGGYEBXCWJV-SNVBAGLBSA-N  
8B2  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](N)c1ccc(cc1)N2CCOCC2"  
8B2  SMILES            CACTVS                3.385  "C[CH](N)c1ccc(cc1)N2CCOCC2"  
8B2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](c1ccc(cc1)N2CCOCC2)N"  
8B2  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1ccc(cc1)N2CCOCC2)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
8B2  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine"  
8B2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{R})-1-(4-morpholin-4-ylphenyl)ethanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8B2  "Create component"  2021-09-14  RCSB  
8B2  "Initial release"   2021-09-22  RCSB  
##
