data_Q5U
# 
_chem_comp.id                                    Q5U 
_chem_comp.name                                  "1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-01 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        179.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q5U 
_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        5SNQ 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Q5U C4  C1  C 0 1 Y N N N N N -45.399 -49.903 1.335  -1.525 -0.713 -0.058 C4  Q5U 1  
Q5U C5  C2  C 0 1 Y N N N N N -45.382 -51.172 1.837  -2.909 -0.763 -0.131 C5  Q5U 2  
Q5U C6  C3  C 0 1 Y N N N N N -44.181 -51.792 1.926  -3.648 0.404  -0.075 C6  Q5U 3  
Q5U C7  C4  C 0 1 Y N N N N N -42.992 -51.166 1.545  -3.010 1.623  0.054  C7  Q5U 4  
Q5U C8  C5  C 0 1 Y N N N N N -42.995 -49.872 1.019  -1.632 1.680  0.129  C8  Q5U 5  
Q5U N   N1  N 0 1 N N N N N N -45.967 -45.825 -1.338 3.280  0.729  -0.389 N   Q5U 6  
Q5U C   C6  C 0 1 N N N N N N -44.626 -45.674 -1.876 4.677  0.859  0.045  C   Q5U 7  
Q5U O   O1  O 0 1 N N N N N N -46.599 -49.311 1.267  -0.810 -1.869 -0.122 O   Q5U 8  
Q5U C1  C7  C 0 1 N N N N N N -46.113 -47.187 -0.849 2.656  -0.465 0.196  C1  Q5U 9  
Q5U C2  C8  C 0 1 N N S N N N -45.462 -47.265 0.536  1.205  -0.567 -0.278 C2  Q5U 10 
Q5U C3  C9  C 0 1 N N N N N N -46.510 -47.941 1.447  0.547  -1.813 0.330  C3  Q5U 11 
Q5U C9  C10 C 0 1 Y N N N N N -44.231 -49.240 0.912  -0.884 0.513  0.075  C9  Q5U 12 
Q5U O1  O2  O 0 1 N N N N N N -44.238 -47.997 0.382  0.473  0.584  0.155  O1  Q5U 13 
Q5U H9  H1  H 0 1 N N N N N N -46.291 -51.663 2.151  -3.410 -1.714 -0.232 H9  Q5U 14 
Q5U H10 H2  H 0 1 N N N N N N -44.142 -52.803 2.304  -4.726 0.363  -0.133 H10 Q5U 15 
Q5U H11 H3  H 0 1 N N N N N N -42.055 -51.691 1.659  -3.590 2.533  0.096  H11 Q5U 16 
Q5U H12 H4  H 0 1 N N N N N N -42.082 -49.385 0.710  -1.136 2.634  0.230  H12 Q5U 17 
Q5U H13 H5  H 0 1 N N N N N N -46.104 -45.180 -0.587 2.753  1.559  -0.165 H13 Q5U 18 
Q5U H2  H7  H 0 1 N N N N N N -44.495 -44.649 -2.252 4.714  0.942  1.132  H2  Q5U 19 
Q5U H1  H8  H 0 1 N N N N N N -43.889 -45.871 -1.084 5.239  -0.020 -0.271 H1  Q5U 20 
Q5U H   H9  H 0 1 N N N N N N -44.479 -46.388 -2.700 5.115  1.751  -0.402 H   Q5U 21 
Q5U H4  H10 H 0 1 N N N N N N -47.180 -47.445 -0.775 3.204  -1.353 -0.119 H4  Q5U 22 
Q5U H5  H11 H 0 1 N N N N N N -45.614 -47.886 -1.536 2.678  -0.391 1.283  H5  Q5U 23 
Q5U H6  H12 H 0 1 N N N N N N -45.264 -46.248 0.904  1.177  -0.630 -1.366 H6  Q5U 24 
Q5U H8  H13 H 0 1 N N N N N N -46.238 -47.745 2.495  0.570  -1.747 1.418  H8  Q5U 25 
Q5U H7  H14 H 0 1 N N N N N N -47.494 -47.498 1.234  1.080  -2.706 0.004  H7  Q5U 26 
# 
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 
Q5U N  C   SING N N 1  
Q5U C1 N   SING N N 2  
Q5U C2 C1  SING N N 3  
Q5U C2 C3  SING N N 4  
Q5U C3 O   SING N N 5  
Q5U O  C4  SING N N 6  
Q5U C4 C5  SING Y N 7  
Q5U C5 C6  DOUB Y N 8  
Q5U C6 C7  SING Y N 9  
Q5U C7 C8  DOUB Y N 10 
Q5U C8 C9  SING Y N 11 
Q5U C4 C9  DOUB Y N 12 
Q5U C9 O1  SING N N 13 
Q5U O1 C2  SING N N 14 
Q5U C5 H9  SING N N 15 
Q5U C6 H10 SING N N 16 
Q5U C7 H11 SING N N 17 
Q5U C8 H12 SING N N 18 
Q5U N  H13 SING N N 19 
Q5U C  H2  SING N N 20 
Q5U C  H1  SING N N 21 
Q5U C  H   SING N N 22 
Q5U C1 H4  SING N N 23 
Q5U C1 H5  SING N N 24 
Q5U C2 H6  SING N N 25 
Q5U C3 H8  SING N N 26 
Q5U C3 H7  SING N N 27 
# 
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 
Q5U SMILES           ACDLabs              12.01 CNCC1COc2ccccc2O1                                                            
Q5U InChI            InChI                1.03  "InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3" 
Q5U InChIKey         InChI                1.03  RPZMFKMYOVWSQN-UHFFFAOYSA-N                                                  
Q5U SMILES_CANONICAL CACTVS               3.385 "CNC[C@H]1COc2ccccc2O1"                                                      
Q5U SMILES           CACTVS               3.385 "CNC[CH]1COc2ccccc2O1"                                                       
Q5U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC[C@H]1COc2ccccc2O1"                                                      
Q5U SMILES           "OpenEye OEToolkits" 2.0.7 CNCC1COc2ccccc2O1                                                            
# 
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 
Q5U "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine"        
Q5U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]-~{N}-methyl-methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q5U "Create component" 2022-06-01 RCSB 
Q5U "Initial release"  2023-12-20 RCSB 
# 
