data_A1JDH
# 
_chem_comp.id                                    A1JDH 
_chem_comp.name                                  "5-methoxy-3,4-dihydro-1~{H}-naphthalen-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-16 
_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                        176.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDH 
_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        9R79 
_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 
A1JDH C1  C1  C 0 1 N N N N N N -2.843 -13.335 38.562 3.611  -1.317 -0.150 C1  A1JDH 1  
A1JDH O1  O1  O 0 1 N N N N N N -4.109 -13.618 37.960 2.185  -1.383 -0.071 O1  A1JDH 2  
A1JDH C2  C2  C 0 1 Y N N N N N -5.036 -12.607 37.879 1.515  -0.201 -0.027 C2  A1JDH 3  
A1JDH C3  C3  C 0 1 Y N N N N N -4.889 -11.368 38.482 2.220  0.988  -0.060 C3  A1JDH 4  
A1JDH C4  C4  C 0 1 Y N N N N N -5.886 -10.425 38.330 1.538  2.190  -0.017 C4  A1JDH 5  
A1JDH C5  C5  C 0 1 Y N N N N N -7.014 -10.708 37.575 0.162  2.192  0.065  C5  A1JDH 6  
A1JDH C6  C6  C 0 1 Y N N N N N -7.167 -11.948 36.957 -0.550 0.998  0.104  C6  A1JDH 7  
A1JDH C7  C7  C 0 1 N N N N N N -8.403 -12.214 36.149 -2.051 1.093  0.221  C7  A1JDH 8  
A1JDH C8  C8  C 0 1 N N N N N N -8.466 -13.541 35.480 -2.664 -0.266 -0.013 C8  A1JDH 9  
A1JDH O2  O2  O 0 1 N N N N N N -9.177 -13.724 34.515 -3.659 -0.405 -0.683 O2  A1JDH 10 
A1JDH C9  C9  C 0 1 N N N N N N -7.668 -14.647 36.095 -1.971 -1.449 0.634  C9  A1JDH 11 
A1JDH C10 C10 C 0 1 N N N N N N -6.263 -14.254 36.445 -0.565 -1.541 0.043  C10 A1JDH 12 
A1JDH C11 C11 C 0 1 Y N N N N N -6.174 -12.910 37.114 0.120  -0.200 0.044  C11 A1JDH 13 
A1JDH H1  H1  H 0 1 N N N N N N -2.220 -14.241 38.550 4.020  -2.326 -0.178 H1  A1JDH 14 
A1JDH H2  H2  H 0 1 N N N N N N -2.339 -12.536 37.998 3.900  -0.782 -1.054 H2  A1JDH 15 
A1JDH H3  H3  H 0 1 N N N N N N -2.996 -13.010 39.602 3.999  -0.791 0.723  H3  A1JDH 16 
A1JDH H4  H4  H 0 1 N N N N N N -4.007 -11.143 39.063 3.298  0.978  -0.119 H4  A1JDH 17 
A1JDH H5  H5  H 0 1 N N N N N N -5.786 -9.459  38.803 2.082  3.123  -0.046 H5  A1JDH 18 
A1JDH H6  H6  H 0 1 N N N N N N -7.784 -9.958  37.464 -0.370 3.131  0.098  H6  A1JDH 19 
A1JDH H7  H7  H 0 1 N N N N N N -8.470 -11.440 35.370 -2.316 1.444  1.219  H7  A1JDH 20 
A1JDH H8  H8  H 0 1 N N N N N N -9.270 -12.134 36.822 -2.430 1.794  -0.522 H8  A1JDH 21 
A1JDH H9  H9  H 0 1 N N N N N N -8.177 -14.973 37.014 -1.910 -1.298 1.712  H9  A1JDH 22 
A1JDH H10 H10 H 0 1 N N N N N N -7.627 -15.484 35.382 -2.522 -2.364 0.418  H10 A1JDH 23 
A1JDH H11 H11 H 0 1 N N N N N N -5.847 -15.012 37.125 0.024  -2.243 0.633  H11 A1JDH 24 
A1JDH H12 H12 H 0 1 N N N N N N -5.667 -14.225 35.521 -0.632 -1.906 -0.981 H12 A1JDH 25 
# 
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 
A1JDH O2  C8  DOUB N N 1  
A1JDH C8  C9  SING N N 2  
A1JDH C8  C7  SING N N 3  
A1JDH C9  C10 SING N N 4  
A1JDH C7  C6  SING N N 5  
A1JDH C10 C11 SING N N 6  
A1JDH C6  C11 DOUB Y N 7  
A1JDH C6  C5  SING Y N 8  
A1JDH C11 C2  SING Y N 9  
A1JDH C5  C4  DOUB Y N 10 
A1JDH C2  O1  SING N N 11 
A1JDH C2  C3  DOUB Y N 12 
A1JDH O1  C1  SING N N 13 
A1JDH C4  C3  SING Y N 14 
A1JDH C1  H1  SING N N 15 
A1JDH C1  H2  SING N N 16 
A1JDH C1  H3  SING N N 17 
A1JDH C3  H4  SING N N 18 
A1JDH C4  H5  SING N N 19 
A1JDH C5  H6  SING N N 20 
A1JDH C7  H7  SING N N 21 
A1JDH C7  H8  SING N N 22 
A1JDH C9  H9  SING N N 23 
A1JDH C9  H10 SING N N 24 
A1JDH C10 H11 SING N N 25 
A1JDH C10 H12 SING N N 26 
# 
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 
A1JDH InChI            InChI                1.06  "InChI=1S/C11H12O2/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-4H,5-7H2,1H3" 
A1JDH InChIKey         InChI                1.06  MDAIAXRTLTVEOU-UHFFFAOYSA-N                                             
A1JDH SMILES_CANONICAL CACTVS               3.385 "COc1cccc2CC(=O)CCc12"                                                  
A1JDH SMILES           CACTVS               3.385 "COc1cccc2CC(=O)CCc12"                                                  
A1JDH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc2c1CCC(=O)C2"                                                  
A1JDH SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc2c1CCC(=O)C2"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JDH 
_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        "5-methoxy-3,4-dihydro-1~{H}-naphthalen-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JDH "Create component" 2025-05-16 PDBE 
A1JDH "Initial release"  2025-11-05 RCSB 
# 
