data_A1IBI
# 
_chem_comp.id                                    A1IBI 
_chem_comp.name                                  "(2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 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                     2024-05-10 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        179.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IBI 
_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        9F9Z 
_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.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 
A1IBI C1  C1  C 0 1 N N N N N N -29.304 13.829 6.959  3.922  -0.623 1.039  C1  A1IBI 1  
A1IBI C2  C2  C 0 1 N N S N N N -30.293 13.212 7.939  2.933  -0.336 -0.092 C2  A1IBI 2  
A1IBI C6  C3  C 0 1 Y N N N N N -31.571 9.868  8.612  -0.734 -0.024 -0.257 C6  A1IBI 3  
A1IBI C7  C4  C 0 1 Y N N N N N -30.827 8.840  9.188  -1.308 1.213  -0.002 C7  A1IBI 4  
A1IBI C8  C5  C 0 1 N N N N N N -29.620 9.122  10.045 -0.475 2.465  -0.098 C8  A1IBI 5  
A1IBI C10 C6  C 0 1 Y N N N N N -32.312 7.235  8.182  -3.410 0.149  0.427  C10 A1IBI 6  
A1IBI C11 C7  C 0 1 Y N N N N N -33.044 8.256  7.616  -2.841 -1.085 0.168  C11 A1IBI 7  
A1IBI C12 C8  C 0 1 Y N N N N N -32.688 9.586  7.820  -1.506 -1.174 -0.173 C12 A1IBI 8  
A1IBI C13 C9  C 0 1 N N N N N N -33.512 10.676 7.185  -0.887 -2.519 -0.455 C13 A1IBI 9  
A1IBI N3  N1  N 0 1 N N N N N N -29.826 13.466 9.332  3.275  0.942  -0.730 N3  A1IBI 10 
A1IBI C4  C10 C 0 1 N N N N N N -30.455 11.712 7.741  1.515  -0.259 0.477  C4  A1IBI 11 
A1IBI O5  O1  O 0 1 N N N N N N -31.193 11.174 8.833  0.580  -0.108 -0.593 O5  A1IBI 12 
A1IBI C9  C11 C 0 1 Y N N N N N -31.216 7.523  8.959  -2.644 1.297  0.339  C9  A1IBI 13 
A1IBI H18 H1  H 0 1 N N N N N N -29.227 14.910 7.147  3.870  0.177  1.778  H18 A1IBI 14 
A1IBI H19 H2  H 0 1 N N N N N N -28.317 13.362 7.092  3.668  -1.571 1.513  H19 A1IBI 15 
A1IBI H20 H3  H 0 1 N N N N N N -29.654 13.660 5.930  4.932  -0.678 0.634  H20 A1IBI 16 
A1IBI H14 H4  H 0 1 N N N N N N -31.272 13.692 7.797  2.985  -1.136 -0.831 H14 A1IBI 17 
A1IBI H25 H5  H 0 1 N N N N N N -29.931 9.224  11.095 -0.522 2.856  -1.115 H25 A1IBI 18 
A1IBI H23 H6  H 0 1 N N N N N N -28.904 8.292  9.954  -0.859 3.212  0.597  H23 A1IBI 19 
A1IBI H24 H7  H 0 1 N N N N N N -29.144 10.056 9.712  0.560  2.233  0.154  H24 A1IBI 20 
A1IBI H27 H8  H 0 1 N N N N N N -32.600 6.208  8.015  -4.454 0.216  0.693  H27 A1IBI 21 
A1IBI H28 H9  H 0 1 N N N N N N -33.904 8.021  7.007  -3.442 -1.980 0.234  H28 A1IBI 22 
A1IBI H29 H10 H 0 1 N N N N N N -34.318 10.975 7.872  -0.986 -2.749 -1.516 H29 A1IBI 23 
A1IBI H30 H11 H 0 1 N N N N N N -32.871 11.544 6.973  0.168  -2.497 -0.185 H30 A1IBI 24 
A1IBI H31 H12 H 0 1 N N N N N N -33.949 10.305 6.246  -1.397 -3.283 0.131  H31 A1IBI 25 
A1IBI H17 H13 H 0 1 N N N N N N -30.472 13.063 9.980  2.676  1.123  -1.522 H17 A1IBI 26 
A1IBI H15 H14 H 0 1 N N N N N N -28.924 13.054 9.461  3.234  1.700  -0.065 H15 A1IBI 27 
A1IBI H21 H16 H 0 1 N N N N N N -30.995 11.521 6.802  1.293  -1.174 1.026  H21 A1IBI 28 
A1IBI H22 H17 H 0 1 N N N N N N -29.464 11.237 7.697  1.439  0.595  1.149  H22 A1IBI 29 
A1IBI H26 H18 H 0 1 N N N N N N -30.648 6.716  9.398  -3.090 2.259  0.542  H26 A1IBI 30 
# 
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 
A1IBI C1  C2  SING N N 1  
A1IBI C13 C12 SING N N 2  
A1IBI C11 C12 DOUB Y N 3  
A1IBI C11 C10 SING Y N 4  
A1IBI C4  C2  SING N N 5  
A1IBI C4  O5  SING N N 6  
A1IBI C12 C6  SING Y N 7  
A1IBI C2  N3  SING N N 8  
A1IBI C10 C9  DOUB Y N 9  
A1IBI C6  O5  SING N N 10 
A1IBI C6  C7  DOUB Y N 11 
A1IBI C9  C7  SING Y N 12 
A1IBI C7  C8  SING N N 13 
A1IBI C1  H18 SING N N 14 
A1IBI C1  H19 SING N N 15 
A1IBI C1  H20 SING N N 16 
A1IBI C2  H14 SING N N 17 
A1IBI C8  H25 SING N N 18 
A1IBI C8  H23 SING N N 19 
A1IBI C8  H24 SING N N 20 
A1IBI C10 H27 SING N N 21 
A1IBI C11 H28 SING N N 22 
A1IBI C13 H29 SING N N 23 
A1IBI C13 H30 SING N N 24 
A1IBI C13 H31 SING N N 25 
A1IBI N3  H17 SING N N 26 
A1IBI N3  H15 SING N N 27 
A1IBI C4  H21 SING N N 28 
A1IBI C4  H22 SING N N 29 
A1IBI C9  H26 SING N N 30 
# 
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 
A1IBI InChI            InChI                1.06  "InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1" 
A1IBI InChIKey         InChI                1.06  VLPIATFUUWWMKC-JTQLQIEISA-N                                                           
A1IBI SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)COc1c(C)cccc1C"                                                             
A1IBI SMILES           CACTVS               3.385 "C[CH](N)COc1c(C)cccc1C"                                                              
A1IBI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1OC[C@H](C)N)C"                                                             
A1IBI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1OCC(C)N)C"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IBI 
_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})-1-(2,6-dimethylphenoxy)propan-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 
A1IBI "Create component" 2024-05-10 PDBE 
A1IBI "Initial release"  2024-07-03 RCSB 
# 
