data_A1BNE
# 
_chem_comp.id                                    A1BNE 
_chem_comp.name                                  "1-[(2R)-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                     2025-01-02 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                     A1BNE 
_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        7HTT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BNE C4  C1  C 0 1 Y N N N N N -34.234 -33.598 12.972 1.525  0.714  0.062  C4  A1BNE 1  
A1BNE C5  C2  C 0 1 Y N N N N N -34.853 -32.385 12.732 2.908  0.772  0.149  C5  A1BNE 2  
A1BNE C6  C3  C 0 1 Y N N N N N -35.008 -31.479 13.765 3.655  -0.390 0.091  C6  A1BNE 3  
A1BNE C7  C4  C 0 1 Y N N N N N -34.509 -31.760 15.020 3.026  -1.612 -0.053 C7  A1BNE 4  
A1BNE C8  C5  C 0 1 Y N N N N N -33.844 -32.948 15.254 1.648  -1.677 -0.141 C8  A1BNE 5  
A1BNE N   N1  N 0 1 N N N N N N -30.133 -35.257 13.795 -3.301 -0.709 0.417  N   A1BNE 6  
A1BNE C   C6  C 0 1 N N N N N N -29.548 -36.605 13.695 -4.695 -0.842 -0.027 C   A1BNE 7  
A1BNE O   O1  O 0 1 N N N N N N -34.057 -34.462 11.913 0.802  1.865  0.128  O   A1BNE 8  
A1BNE C1  C7  C 0 1 N N N N N N -31.272 -35.071 12.894 -2.652 0.442  -0.225 C1  A1BNE 9  
A1BNE C2  C8  C 0 1 N N R N N N -32.534 -35.778 13.368 -1.205 0.548  0.262  C2  A1BNE 10 
A1BNE C3  C9  C 0 1 N N N N N N -33.596 -35.780 12.283 -0.552 1.802  -0.334 C3  A1BNE 11 
A1BNE C9  C10 C 0 1 Y N N N N N -33.673 -33.853 14.217 0.893  -0.516 -0.084 C9  A1BNE 12 
A1BNE O1  O2  O 0 1 N N N N N N -33.023 -35.037 14.501 -0.463 -0.595 -0.176 O1  A1BNE 13 
A1BNE H1  H1  H 0 1 N N N N N N -35.214 -32.146 11.742 3.401  1.726  0.261  H1  A1BNE 14 
A1BNE H2  H2  H 0 1 N N N N N N -35.523 -30.546 13.588 4.732  -0.342 0.158  H2  A1BNE 15 
A1BNE H3  H3  H 0 1 N N N N N N -34.639 -31.049 15.822 3.612  -2.518 -0.097 H3  A1BNE 16 
A1BNE H4  H4  H 0 1 N N N N N N -33.460 -33.171 16.238 1.159  -2.634 -0.254 H4  A1BNE 17 
A1BNE H5  H5  H 0 1 N N N N N N -29.429 -34.584 13.565 -2.784 -1.558 0.246  H5  A1BNE 18 
A1BNE H7  H7  H 0 1 N N N N N N -28.700 -36.690 14.390 -5.247 0.061  0.233  H7  A1BNE 19 
A1BNE H8  H8  H 0 1 N N N N N N -30.310 -37.355 13.953 -4.720 -0.985 -1.108 H8  A1BNE 20 
A1BNE H9  H9  H 0 1 N N N N N N -29.198 -36.777 12.667 -5.152 -1.702 0.463  H9  A1BNE 21 
A1BNE H10 H10 H 0 1 N N N N N N -31.002 -35.465 11.903 -2.662 0.308  -1.306 H10 A1BNE 22 
A1BNE H11 H11 H 0 1 N N N N N N -31.483 -33.994 12.815 -3.190 1.354  0.034  H11 A1BNE 23 
A1BNE H12 H12 H 0 1 N N N N N N -32.293 -36.813 13.652 -1.187 0.604  1.351  H12 A1BNE 24 
A1BNE H13 H13 H 0 1 N N N N N N -34.458 -36.360 12.643 -1.093 2.690  -0.008 H13 A1BNE 25 
A1BNE H14 H14 H 0 1 N N N N N N -33.177 -36.264 11.389 -0.566 1.742  -1.423 H14 A1BNE 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 
A1BNE O  C3  SING N N 1  
A1BNE O  C4  SING N N 2  
A1BNE C3 C2  SING N N 3  
A1BNE C5 C4  DOUB Y N 4  
A1BNE C5 C6  SING Y N 5  
A1BNE C1 C2  SING N N 6  
A1BNE C1 N   SING N N 7  
A1BNE C4 C9  SING Y N 8  
A1BNE C2 O1  SING N N 9  
A1BNE C  N   SING N N 10 
A1BNE C6 C7  DOUB Y N 11 
A1BNE C9 O1  SING N N 12 
A1BNE C9 C8  DOUB Y N 13 
A1BNE C7 C8  SING Y N 14 
A1BNE C5 H1  SING N N 15 
A1BNE C6 H2  SING N N 16 
A1BNE C7 H3  SING N N 17 
A1BNE C8 H4  SING N N 18 
A1BNE N  H5  SING N N 19 
A1BNE C  H7  SING N N 20 
A1BNE C  H8  SING N N 21 
A1BNE C  H9  SING N N 22 
A1BNE C1 H10 SING N N 23 
A1BNE C1 H11 SING N N 24 
A1BNE C2 H12 SING N N 25 
A1BNE C3 H13 SING N N 26 
A1BNE C3 H14 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 
A1BNE SMILES           ACDLabs              14.52   CNCC1COc2ccccc2O1                                                                      
A1BNE InChI            InChI                1.06    "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/t8-/m1/s1" 
A1BNE InChIKey         InChI                1.06    RPZMFKMYOVWSQN-MRVPVSSYSA-N                                                            
A1BNE SMILES_CANONICAL CACTVS               3.385   "CNC[C@@H]1COc2ccccc2O1"                                                               
A1BNE SMILES           CACTVS               3.385   "CNC[CH]1COc2ccccc2O1"                                                                 
A1BNE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNC[C@@H]1COc2ccccc2O1"                                                               
A1BNE SMILES           "OpenEye OEToolkits" 3.1.0.0 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 
A1BNE "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine"        
A1BNE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{R})-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 
A1BNE "Create component" 2025-01-02 RCSB 
A1BNE "Initial release"  2025-08-13 RCSB 
# 
