data_A1JDG
# 
_chem_comp.id                                    A1JDG 
_chem_comp.name                                  "(2~{S})-5-methoxy-~{N}-methyl-1,2,3,4-tetrahydronaphthalen-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-15 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        191.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDG 
_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        9R7A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1JDG C1  C1  C 0 1 N N N N N N -25.307 -8.525  12.649 4.497  0.205  -0.810 C1  A1JDG 1  
A1JDG N1  N1  N 0 1 N N N N N N -24.888 -9.168  13.877 3.680  -0.416 0.241  N1  A1JDG 2  
A1JDG C2  C2  C 0 1 N N S N N N -23.973 -10.320 13.727 2.254  -0.379 -0.110 C2  A1JDG 3  
A1JDG C3  C3  C 0 1 N N N N N N -22.873 -9.903  12.757 1.510  -1.495 0.632  C3  A1JDG 4  
A1JDG C4  C4  C 0 1 N N N N N N -21.754 -10.894 12.682 0.093  -1.586 0.070  C4  A1JDG 5  
A1JDG C5  C5  C 0 1 Y N N N N N -21.363 -11.532 13.987 -0.561 -0.230 0.063  C5  A1JDG 6  
A1JDG C6  C6  C 0 1 Y N N N N N -22.175 -11.502 15.113 0.156  0.940  0.168  C6  A1JDG 7  
A1JDG C7  C7  C 0 1 Y N N N N N -21.727 -12.111 16.290 -0.509 2.160  0.148  C7  A1JDG 8  
A1JDG C8  C8  C 0 1 Y N N N N N -20.525 -12.794 16.317 -1.883 2.210  0.028  C8  A1JDG 9  
A1JDG C9  C9  C 0 1 Y N N N N N -19.719 -12.855 15.194 -2.607 1.039  -0.074 C9  A1JDG 10 
A1JDG C10 C10 C 0 1 Y N N N N N -20.149 -12.236 14.030 -1.949 -0.179 -0.057 C10 A1JDG 11 
A1JDG O1  O1  O 0 1 N N N N N N -19.423 -12.175 12.854 -2.660 -1.333 -0.159 O1  A1JDG 12 
A1JDG C11 C11 C 0 1 N N N N N N -17.989 -12.273 12.935 -4.079 -1.212 -0.280 C11 A1JDG 13 
A1JDG C12 C12 C 0 1 N N N N N N -23.473 -10.741 15.119 1.656  0.961  0.310  C12 A1JDG 14 
A1JDG H1  H1  H 0 1 N N N N N N -25.981 -7.688  12.884 4.354  -0.333 -1.747 H1  A1JDG 15 
A1JDG H2  H2  H 0 1 N N N N N N -24.424 -8.146  12.114 4.196  1.244  -0.938 H2  A1JDG 16 
A1JDG H3  H3  H 0 1 N N N N N N -25.835 -9.253  12.015 5.549  0.164  -0.525 H3  A1JDG 17 
A1JDG H4  H4  H 0 1 N N N N N N -24.426 -8.482  14.439 3.983  -1.361 0.423  H4  A1JDG 18 
A1JDG H6  H6  H 0 1 N N N N N N -24.525 -11.164 13.287 2.138  -0.512 -1.186 H6  A1JDG 19 
A1JDG H7  H7  H 0 1 N N N N N N -22.464 -8.936  13.085 2.027  -2.444 0.482  H7  A1JDG 20 
A1JDG H8  H8  H 0 1 N N N N N N -23.312 -9.794  11.755 1.470  -1.264 1.697  H8  A1JDG 21 
A1JDG H9  H9  H 0 1 N N N N N N -22.057 -11.695 11.991 0.135  -1.971 -0.949 H9  A1JDG 22 
A1JDG H10 H10 H 0 1 N N N N N N -20.870 -10.377 12.280 -0.495 -2.266 0.687  H10 A1JDG 23 
A1JDG H11 H11 H 0 1 N N N N N N -22.326 -12.047 17.186 0.055  3.077  0.228  H11 A1JDG 24 
A1JDG H12 H12 H 0 1 N N N N N N -20.211 -13.286 17.226 -2.390 3.164  0.014  H12 A1JDG 25 
A1JDG H13 H13 H 0 1 N N N N N N -18.773 -13.375 15.223 -3.683 1.073  -0.166 H13 A1JDG 26 
A1JDG H14 H14 H 0 1 N N N N N N -17.559 -12.208 11.925 -4.475 -0.699 0.597  H14 A1JDG 27 
A1JDG H15 H15 H 0 1 N N N N N N -17.600 -11.450 13.552 -4.320 -0.639 -1.175 H15 A1JDG 28 
A1JDG H16 H16 H 0 1 N N N N N N -17.713 -13.235 13.390 -4.523 -2.204 -0.352 H16 A1JDG 29 
A1JDG H17 H17 H 0 1 N N N N N N -23.336 -9.832  15.724 1.915  1.161  1.350  H17 A1JDG 30 
A1JDG H18 H18 H 0 1 N N N N N N -24.242 -11.377 15.582 2.065  1.751  -0.319 H18 A1JDG 31 
# 
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 
A1JDG C1  N1  SING N N 1  
A1JDG C4  C3  SING N N 2  
A1JDG C4  C5  SING N N 3  
A1JDG C3  C2  SING N N 4  
A1JDG O1  C11 SING N N 5  
A1JDG O1  C10 SING N N 6  
A1JDG C2  N1  SING N N 7  
A1JDG C2  C12 SING N N 8  
A1JDG C5  C10 DOUB Y N 9  
A1JDG C5  C6  SING Y N 10 
A1JDG C10 C9  SING Y N 11 
A1JDG C6  C12 SING N N 12 
A1JDG C6  C7  DOUB Y N 13 
A1JDG C9  C8  DOUB Y N 14 
A1JDG C7  C8  SING Y N 15 
A1JDG C1  H1  SING N N 16 
A1JDG C1  H2  SING N N 17 
A1JDG C1  H3  SING N N 18 
A1JDG N1  H4  SING N N 19 
A1JDG C2  H6  SING N N 20 
A1JDG C3  H7  SING N N 21 
A1JDG C3  H8  SING N N 22 
A1JDG C4  H9  SING N N 23 
A1JDG C4  H10 SING N N 24 
A1JDG C7  H11 SING N N 25 
A1JDG C8  H12 SING N N 26 
A1JDG C9  H13 SING N N 27 
A1JDG C11 H14 SING N N 28 
A1JDG C11 H15 SING N N 29 
A1JDG C11 H16 SING N N 30 
A1JDG C12 H17 SING N N 31 
A1JDG C12 H18 SING N N 32 
# 
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 
A1JDG InChI            InChI                1.06  "InChI=1S/C12H17NO/c1-13-10-6-7-11-9(8-10)4-3-5-12(11)14-2/h3-5,10,13H,6-8H2,1-2H3/t10-/m0/s1" 
A1JDG InChIKey         InChI                1.06  VBJJOYHRWXQNFV-JTQLQIEISA-N                                                                    
A1JDG SMILES_CANONICAL CACTVS               3.385 "CN[C@H]1CCc2c(C1)cccc2OC"                                                                     
A1JDG SMILES           CACTVS               3.385 "CN[CH]1CCc2c(C1)cccc2OC"                                                                      
A1JDG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN[C@H]1CCc2c(cccc2OC)C1"                                                                     
A1JDG SMILES           "OpenEye OEToolkits" 2.0.7 "CNC1CCc2c(cccc2OC)C1"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JDG 
_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        "(2~{S})-5-methoxy-~{N}-methyl-1,2,3,4-tetrahydronaphthalen-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 
A1JDG "Create component" 2025-05-15 PDBE 
A1JDG "Initial release"  2025-11-05 RCSB 
# 
