data_A1D6H
# 
_chem_comp.id                                    A1D6H 
_chem_comp.name                                  "(~{E})-3-(2-methoxyphenyl)prop-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-29 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        162.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6H 
_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        8YFS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D6H C10 C1  C 0 1 N N N N N N 113.176 119.719 86.743 -2.331 0.127  -0.001 C10 A1D6H 1  
A1D6H C03 C2  C 0 1 Y N N N N N 112.213 119.050 84.576 0.111  0.255  0.004  C03 A1D6H 2  
A1D6H C04 C3  C 0 1 Y N N N N N 112.577 119.556 83.339 1.350  -0.406 0.001  C04 A1D6H 3  
A1D6H C05 C4  C 0 1 Y N N N N N 111.798 117.733 84.690 0.075  1.655  0.002  C05 A1D6H 4  
A1D6H C06 C5  C 0 1 Y N N N N N 112.524 118.744 82.217 2.523  0.333  -0.003 C06 A1D6H 5  
A1D6H C07 C6  C 0 1 Y N N N N N 111.745 116.922 83.568 1.251  2.371  0.004  C07 A1D6H 6  
A1D6H C08 C7  C 0 1 Y N N N N N 112.109 117.426 82.331 2.471  1.714  -0.005 C08 A1D6H 7  
A1D6H C09 C8  C 0 1 N N N N N N 112.269 119.941 85.816 -1.138 -0.516 0.002  C09 A1D6H 8  
A1D6H C11 C9  C 0 1 N N N N N N 112.219 121.650 82.347 2.696  -2.364 -0.001 C11 A1D6H 9  
A1D6H C12 C10 C 0 1 N N N N N N 113.236 120.604 87.986 -3.529 -0.613 -0.003 C12 A1D6H 10 
A1D6H O01 O1  O 0 1 N N N N N N 112.997 120.884 83.222 1.400  -1.762 0.002  O01 A1D6H 11 
A1D6H O02 O2  O 0 1 N N N N N N 114.091 121.418 88.094 -4.598 -0.037 -0.001 O02 A1D6H 12 
A1D6H H1  H1  H 0 1 N N N N N N 113.880 118.909 86.624 -2.363 1.206  0.002  H1  A1D6H 13 
A1D6H H2  H2  H 0 1 N N N N N N 111.515 117.338 85.655 -0.874 2.172  -0.001 H2  A1D6H 14 
A1D6H H3  H3  H 0 1 N N N N N N 112.806 119.139 81.252 3.478  -0.170 -0.010 H3  A1D6H 15 
A1D6H H4  H4  H 0 1 N N N N N N 111.420 115.896 83.658 1.222  3.451  0.002  H4  A1D6H 16 
A1D6H H5  H5  H 0 1 N N N N N N 112.070 116.794 81.456 3.388  2.285  -0.008 H5  A1D6H 17 
A1D6H H6  H6  H 0 1 N N N N N N 111.565 120.752 85.931 -1.106 -1.596 0.003  H6  A1D6H 18 
A1D6H H7  H7  H 0 1 N N N N N N 112.611 122.677 82.310 3.239  -2.052 -0.892 H7  A1D6H 19 
A1D6H H8  H8  H 0 1 N N N N N N 112.256 121.207 81.341 3.245  -2.050 0.887  H8  A1D6H 20 
A1D6H H9  H9  H 0 1 N N N N N N 111.178 121.668 82.702 2.593  -3.449 0.001  H9  A1D6H 21 
A1D6H H10 H10 H 0 1 N N N N N N 112.499 120.488 88.767 -3.497 -1.692 -0.006 H10 A1D6H 22 
# 
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 
A1D6H C06 C08 DOUB Y N 1  
A1D6H C06 C04 SING Y N 2  
A1D6H C08 C07 SING Y N 3  
A1D6H C11 O01 SING N N 4  
A1D6H O01 C04 SING N N 5  
A1D6H C04 C03 DOUB Y N 6  
A1D6H C07 C05 DOUB Y N 7  
A1D6H C03 C05 SING Y N 8  
A1D6H C03 C09 SING N N 9  
A1D6H C09 C10 DOUB N E 10 
A1D6H C10 C12 SING N N 11 
A1D6H C12 O02 DOUB N N 12 
A1D6H C10 H1  SING N N 13 
A1D6H C05 H2  SING N N 14 
A1D6H C06 H3  SING N N 15 
A1D6H C07 H4  SING N N 16 
A1D6H C08 H5  SING N N 17 
A1D6H C09 H6  SING N N 18 
A1D6H C11 H7  SING N N 19 
A1D6H C11 H8  SING N N 20 
A1D6H C11 H9  SING N N 21 
A1D6H C12 H10 SING N N 22 
# 
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 
A1D6H InChI            InChI                1.06  "InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+" 
A1D6H InChIKey         InChI                1.06  KKVZAVRSVHUSPL-GQCTYLIASA-N                                        
A1D6H SMILES_CANONICAL CACTVS               3.385 COc1ccccc1\C=C\C=O                                                 
A1D6H SMILES           CACTVS               3.385 COc1ccccc1C=CC=O                                                   
A1D6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1ccccc1/C=C/C=O                                                 
A1D6H SMILES           "OpenEye OEToolkits" 2.0.7 COc1ccccc1C=CC=O                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D6H 
_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        "(~{E})-3-(2-methoxyphenyl)prop-2-enal" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6H "Create component" 2024-02-29 PDBC 
A1D6H "Initial release"  2025-03-05 RCSB 
# 
