data_GBK
# 
_chem_comp.id                                    GBK 
_chem_comp.name                                  "(2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2019-01-11 
_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                        296.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GBK 
_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        6HLL 
_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 
GBK C10 C1  C 0 1 N N N 4.628  18.565 -57.102 0.664  2.683  -1.181 C10 GBK 1  
GBK C13 C2  C 0 1 N N S 2.999  20.442 -56.777 2.351  1.169  -0.133 C13 GBK 2  
GBK C17 C3  C 0 1 Y N N 2.350  21.295 -55.683 2.772  -0.266 0.051  C17 GBK 3  
GBK C20 C4  C 0 1 Y N N 1.196  22.845 -53.697 3.544  -2.899 0.388  C20 GBK 4  
GBK C21 C5  C 0 1 Y N N 0.494  21.779 -54.237 4.190  -2.103 -0.539 C21 GBK 5  
GBK C22 C6  C 0 1 Y N N 1.071  21.002 -55.229 3.804  -0.786 -0.708 C22 GBK 6  
GBK C01 C7  C 0 1 N N N 6.742  16.805 -51.986 -4.209 1.860  0.619  C01 GBK 7  
GBK C02 C8  C 0 1 Y N N 4.629  17.730 -52.444 -3.077 -0.120 -0.052 C02 GBK 8  
GBK C03 C9  C 0 1 Y N N 4.626  18.251 -51.162 -4.080 -0.840 0.580  C03 GBK 9  
GBK C04 C10 C 0 1 Y N N 3.570  19.041 -50.735 -4.047 -2.221 0.573  C04 GBK 10 
GBK C05 C11 C 0 1 Y N N 2.509  19.311 -51.584 -3.015 -2.886 -0.062 C05 GBK 11 
GBK C06 C12 C 0 1 Y N N 2.516  18.788 -52.864 -2.013 -2.171 -0.693 C06 GBK 12 
GBK C07 C13 C 0 1 Y N N 3.570  17.997 -53.289 -2.042 -0.790 -0.689 C07 GBK 13 
GBK C08 C14 C 0 1 N N N 3.550  17.436 -54.700 -0.950 -0.011 -1.377 C08 GBK 14 
GBK C09 C15 C 0 1 N N S 3.782  19.332 -56.097 1.100  1.225  -1.013 C09 GBK 15 
GBK C11 C16 C 0 1 N N N 4.062  18.686 -58.518 0.410  3.293  0.200  C11 GBK 16 
GBK C12 C17 C 0 1 N N N 2.518  18.828 -58.536 1.681  3.178  1.045  C12 GBK 17 
GBK N14 N1  N 0 1 N N N 2.833  18.409 -55.487 0.019  0.460  -0.378 N14 GBK 18 
GBK N15 N2  N 0 1 N N N 1.981  19.864 -57.643 2.056  1.764  1.176  N15 GBK 19 
GBK O16 O1  O 0 1 N N N 5.686  16.932 -52.892 -3.110 1.238  -0.052 O16 GBK 20 
GBK C18 C18 C 0 1 Y N N 3.052  22.360 -55.140 2.130  -1.061 0.982  C18 GBK 21 
GBK C19 C19 C 0 1 Y N N 2.475  23.135 -54.148 2.516  -2.377 1.151  C19 GBK 22 
GBK H1  H1  H 0 1 N N N 4.649  17.503 -56.815 1.451  3.242  -1.688 H1  GBK 23 
GBK H2  H2  H 0 1 N N N 5.651  18.969 -57.090 -0.251 2.724  -1.772 H2  GBK 24 
GBK H3  H3  H 0 1 N N N 3.687  21.068 -57.364 3.157  1.726  -0.612 H3  GBK 25 
GBK H4  H4  H 0 1 N N N 0.746  23.451 -52.924 3.846  -3.928 0.520  H4  GBK 26 
GBK H5  H5  H 0 1 N N N -0.502 21.554 -53.885 4.997  -2.509 -1.131 H5  GBK 27 
GBK H6  H6  H 0 1 N N N 0.526  20.169 -55.649 4.308  -0.164 -1.432 H6  GBK 28 
GBK H7  H7  H 0 1 N N N 7.523  16.164 -52.420 -5.143 1.544  0.155  H7  GBK 29 
GBK H8  H8  H 0 1 N N N 7.161  17.799 -51.770 -4.207 1.567  1.668  H8  GBK 30 
GBK H9  H9  H 0 1 N N N 6.373  16.352 -51.054 -4.114 2.943  0.544  H9  GBK 31 
GBK H10 H10 H 0 1 N N N 5.448  18.042 -50.493 -4.887 -0.322 1.076  H10 GBK 32 
GBK H11 H11 H 0 1 N N N 3.574  19.448 -49.735 -4.828 -2.782 1.065  H11 GBK 33 
GBK H12 H12 H 0 1 N N N 1.685  19.924 -51.250 -2.991 -3.966 -0.067 H12 GBK 34 
GBK H13 H13 H 0 1 N N N 1.696  18.997 -53.535 -1.207 -2.693 -1.188 H13 GBK 35 
GBK H14 H14 H 0 1 N N N 3.032  16.466 -54.721 -0.445 -0.653 -2.098 H14 GBK 36 
GBK H15 H15 H 0 1 N N N 4.575  17.313 -55.080 -1.385 0.845  -1.893 H15 GBK 37 
GBK H16 H16 H 0 1 N N N 4.437  19.767 -55.327 1.324  0.797  -1.991 H16 GBK 38 
GBK H17 H17 H 0 1 N N N 4.339  17.785 -59.086 0.141  4.344  0.090  H17 GBK 39 
GBK H18 H18 H 0 1 N N N 4.502  19.572 -58.998 -0.403 2.759  0.690  H18 GBK 40 
GBK H19 H19 H 0 1 N N N 2.209  19.069 -59.564 2.490  3.725  0.561  H19 GBK 41 
GBK H20 H20 H 0 1 N N N 2.083  17.862 -58.239 1.499  3.599  2.034  H20 GBK 42 
GBK H21 H21 H 0 1 N N N 2.205  18.917 -54.898 0.388  -0.311 0.159  H21 GBK 43 
GBK H23 H23 H 0 1 N N N 1.584  20.593 -58.201 2.836  1.654  1.807  H23 GBK 44 
GBK H25 H25 H 0 1 N N N 4.048  22.585 -55.490 1.327  -0.653 1.578  H25 GBK 45 
GBK H26 H26 H 0 1 N N N 3.021  23.965 -53.725 2.015  -2.998 1.878  H26 GBK 46 
# 
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 
GBK C12 C11 SING N N 1  
GBK C12 N15 SING N N 2  
GBK C11 C10 SING N N 3  
GBK N15 C13 SING N N 4  
GBK C10 C09 SING N N 5  
GBK C13 C09 SING N N 6  
GBK C13 C17 SING N N 7  
GBK C09 N14 SING N N 8  
GBK C17 C22 DOUB Y N 9  
GBK C17 C18 SING Y N 10 
GBK N14 C08 SING N N 11 
GBK C22 C21 SING Y N 12 
GBK C18 C19 DOUB Y N 13 
GBK C08 C07 SING N N 14 
GBK C21 C20 DOUB Y N 15 
GBK C19 C20 SING Y N 16 
GBK C07 C06 DOUB Y N 17 
GBK C07 C02 SING Y N 18 
GBK O16 C02 SING N N 19 
GBK O16 C01 SING N N 20 
GBK C06 C05 SING Y N 21 
GBK C02 C03 DOUB Y N 22 
GBK C05 C04 DOUB Y N 23 
GBK C03 C04 SING Y N 24 
GBK C10 H1  SING N N 25 
GBK C10 H2  SING N N 26 
GBK C13 H3  SING N N 27 
GBK C20 H4  SING N N 28 
GBK C21 H5  SING N N 29 
GBK C22 H6  SING N N 30 
GBK C01 H7  SING N N 31 
GBK C01 H8  SING N N 32 
GBK C01 H9  SING N N 33 
GBK C03 H10 SING N N 34 
GBK C04 H11 SING N N 35 
GBK C05 H12 SING N N 36 
GBK C06 H13 SING N N 37 
GBK C08 H14 SING N N 38 
GBK C08 H15 SING N N 39 
GBK C09 H16 SING N N 40 
GBK C11 H17 SING N N 41 
GBK C11 H18 SING N N 42 
GBK C12 H19 SING N N 43 
GBK C12 H20 SING N N 44 
GBK N14 H21 SING N N 45 
GBK N15 H23 SING N N 46 
GBK C18 H25 SING N N 47 
GBK C19 H26 SING N N 48 
# 
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 
GBK InChI            InChI                1.03  "InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1" 
GBK InChIKey         InChI                1.03  DTQNEFOKTXXQKV-HKUYNNGSSA-N                                                                                                                    
GBK SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1CN[C@H]2CCCN[C@H]2c3ccccc3"                                                                                                         
GBK SMILES           CACTVS               3.385 "COc1ccccc1CN[CH]2CCCN[CH]2c3ccccc3"                                                                                                           
GBK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1CN[C@H]2CCCN[C@H]2c3ccccc3"                                                                                                         
GBK SMILES           "OpenEye OEToolkits" 2.0.6 COc1ccccc1CNC2CCCNC2c3ccccc3                                                                                                                   
# 
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 
GBK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-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 
GBK "Create component" 2018-09-11 RCSB 
GBK "Initial release"  2019-01-16 RCSB 
# 
