data_7DP # _chem_comp.id 7DP _chem_comp.name "~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-acetyldopamine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 195.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DP _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 5GI8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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.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 7DP C10 C1 C 0 1 N N N 49.511 74.537 15.185 4.142 0.136 0.337 C10 7DP 1 7DP C11 C2 C 0 1 Y N N 54.899 78.822 16.765 -3.241 -0.378 0.312 C11 7DP 2 7DP O01 O1 O 0 1 N N N 49.299 75.652 14.709 3.929 0.307 1.518 O01 7DP 3 7DP N02 N1 N 0 1 N N N 50.512 74.385 16.202 3.114 -0.068 -0.511 N02 7DP 4 7DP C03 C3 C 0 1 N N N 52.676 75.167 17.030 0.772 -0.330 -1.164 C03 7DP 5 7DP C04 C4 C 0 1 N N N 51.245 75.552 16.658 1.739 -0.082 -0.005 C04 7DP 6 7DP C05 C5 C 0 1 Y N N 53.468 76.449 17.001 -0.642 -0.345 -0.644 C05 7DP 7 7DP C06 C6 C 0 1 Y N N 53.576 77.262 18.124 -1.370 0.829 -0.592 C06 7DP 8 7DP C07 C7 C 0 1 Y N N 54.065 76.845 15.814 -1.209 -1.533 -0.221 C07 7DP 9 7DP C08 C8 C 0 1 Y N N 54.312 78.435 17.960 -2.671 0.817 -0.114 C08 7DP 10 7DP C09 C9 C 0 1 Y N N 54.790 78.012 15.659 -2.506 -1.551 0.257 C09 7DP 11 7DP C12 C10 C 0 1 N N N 48.772 73.316 14.718 5.556 0.157 -0.184 C12 7DP 12 7DP O13 O2 O 0 1 N N N 55.590 80.001 16.663 -4.516 -0.394 0.787 O13 7DP 13 7DP O14 O3 O 0 1 N N N 54.481 79.281 19.063 -3.388 1.972 -0.062 O14 7DP 14 7DP H1 H1 H 0 1 N N N 50.703 73.484 16.593 3.285 -0.205 -1.456 H1 7DP 15 7DP H2 H2 H 0 1 N N N 52.704 74.723 18.036 0.879 0.464 -1.903 H2 7DP 16 7DP H3 H3 H 0 1 N N N 53.081 74.450 16.301 0.999 -1.291 -1.628 H3 7DP 17 7DP H4 H4 H 0 1 N N N 51.268 76.303 15.854 1.632 -0.876 0.734 H4 7DP 18 7DP H5 H5 H 0 1 N N N 50.742 75.975 17.540 1.513 0.878 0.458 H5 7DP 19 7DP H6 H6 H 0 1 N N N 53.118 77.001 19.066 -0.925 1.756 -0.923 H6 7DP 20 7DP H7 H7 H 0 1 N N N 53.957 76.200 14.955 -0.637 -2.448 -0.264 H7 7DP 21 7DP H8 H8 H 0 1 N N N 55.248 78.274 14.717 -2.947 -2.480 0.587 H8 7DP 22 7DP H9 H9 H 0 1 N N N 48.060 73.597 13.928 5.660 0.954 -0.920 H9 7DP 23 7DP H10 H10 H 0 1 N N N 49.489 72.583 14.321 6.245 0.333 0.642 H10 7DP 24 7DP H11 H11 H 0 1 N N N 48.225 72.873 15.563 5.785 -0.801 -0.651 H11 7DP 25 7DP H12 H12 H 0 1 N N N 55.579 80.448 17.501 -5.187 -0.545 0.107 H12 7DP 26 7DP H13 H13 H 0 1 N N N 54.037 78.912 19.817 -3.297 2.454 0.771 H13 7DP 27 # # 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 7DP O01 C10 DOUB N N 1 7DP C12 C10 SING N N 2 7DP C10 N02 SING N N 3 7DP C09 C07 DOUB Y N 4 7DP C09 C11 SING Y N 5 7DP C07 C05 SING Y N 6 7DP N02 C04 SING N N 7 7DP C04 C03 SING N N 8 7DP O13 C11 SING N N 9 7DP C11 C08 DOUB Y N 10 7DP C05 C03 SING N N 11 7DP C05 C06 DOUB Y N 12 7DP C08 C06 SING Y N 13 7DP C08 O14 SING N N 14 7DP N02 H1 SING N N 15 7DP C03 H2 SING N N 16 7DP C03 H3 SING N N 17 7DP C04 H4 SING N N 18 7DP C04 H5 SING N N 19 7DP C06 H6 SING N N 20 7DP C07 H7 SING N N 21 7DP C09 H8 SING N N 22 7DP C12 H9 SING N N 23 7DP C12 H10 SING N N 24 7DP C12 H11 SING N N 25 7DP O13 H12 SING N N 26 7DP O14 H13 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 7DP InChI InChI 1.03 "InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)" 7DP InChIKey InChI 1.03 OFSAJYZMIPNPHE-UHFFFAOYSA-N 7DP SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCc1ccc(O)c(O)c1" 7DP SMILES CACTVS 3.385 "CC(=O)NCCc1ccc(O)c(O)c1" 7DP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)NCCc1ccc(c(c1)O)O" 7DP SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)NCCc1ccc(c(c1)O)O" # _pdbx_chem_comp_identifier.comp_id 7DP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7DP "Create component" 2016-06-24 PDBJ 7DP "Initial release" 2017-07-05 RCSB 7DP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7DP _pdbx_chem_comp_synonyms.name N-acetyldopamine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##