data_RD4 # _chem_comp.id RD4 _chem_comp.name 3-ethoxybenzene-1-carboximidamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 164.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RD4 _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 5RC9 _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.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 RD4 C4 C1 C 0 1 Y N N 29.740 9.383 59.308 1.035 1.395 -0.002 C4 RD4 1 RD4 C5 C2 C 0 1 Y N N 29.040 8.629 60.227 0.999 0.007 -0.000 C5 RD4 2 RD4 C6 C3 C 0 1 Y N N 29.175 7.244 60.278 -0.219 -0.654 -0.000 C6 RD4 3 RD4 N1 N1 N 0 1 N N N 30.568 4.438 58.436 -2.750 -1.924 0.001 N1 RD4 4 RD4 C7 C4 C 0 1 N N N 27.504 8.789 62.056 3.376 0.044 -0.001 C7 RD4 5 RD4 C8 C5 C 0 1 N N N 26.779 9.839 62.760 4.565 -0.920 0.000 C8 RD4 6 RD4 C C6 C 0 1 N N N 30.276 5.139 59.506 -2.709 -0.622 -0.000 C RD4 7 RD4 N N2 N 0 1 N N N 30.170 4.550 60.674 -3.881 0.104 -0.001 N RD4 8 RD4 C1 C7 C 0 1 Y N N 30.069 6.607 59.414 -1.404 0.078 -0.001 C1 RD4 9 RD4 O O1 O 0 1 N N N 28.287 9.422 61.045 2.158 -0.703 0.000 O RD4 10 RD4 C3 C8 C 0 1 Y N N 30.642 8.752 58.471 -0.141 2.122 0.004 C3 RD4 11 RD4 C2 C9 C 0 1 Y N N 30.816 7.376 58.526 -1.358 1.472 -0.002 C2 RD4 12 RD4 H1 H1 H 0 1 N N N 29.586 10.450 59.243 1.986 1.908 -0.002 H1 RD4 13 RD4 H2 H2 H 0 1 N N N 28.593 6.666 60.981 -0.248 -1.734 0.000 H2 RD4 14 RD4 H3 H3 H 0 1 N N N 30.685 3.467 58.645 -3.605 -2.382 0.002 H3 RD4 15 RD4 H4 H4 H 0 1 N N N 26.795 8.084 61.597 3.417 0.672 0.889 H4 RD4 16 RD4 H5 H5 H 0 1 N N N 28.158 8.248 62.756 3.417 0.671 -0.891 H5 RD4 17 RD4 H6 H6 H 0 1 N N N 26.160 9.391 63.551 5.494 -0.350 -0.000 H6 RD4 18 RD4 H7 H7 H 0 1 N N N 27.496 10.542 63.209 4.523 -1.547 0.891 H7 RD4 19 RD4 H8 H8 H 0 1 N N N 26.133 10.377 62.051 4.523 -1.549 -0.889 H8 RD4 20 RD4 H9 H9 H 0 1 N N N 29.952 5.089 61.488 -4.735 -0.355 -0.000 H9 RD4 21 RD4 H10 H10 H 0 1 N N N 30.307 3.562 60.750 -3.850 1.073 -0.002 H10 RD4 22 RD4 H11 H11 H 0 1 N N N 31.217 9.336 57.767 -0.106 3.201 0.003 H11 RD4 23 RD4 H12 H12 H 0 1 N N N 31.535 6.899 57.876 -2.275 2.043 0.002 H12 RD4 24 # # 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 RD4 N1 C DOUB N N 1 RD4 C3 C2 DOUB Y N 2 RD4 C3 C4 SING Y N 3 RD4 C2 C1 SING Y N 4 RD4 C4 C5 DOUB Y N 5 RD4 C1 C SING N N 6 RD4 C1 C6 DOUB Y N 7 RD4 C N SING N N 8 RD4 C5 C6 SING Y N 9 RD4 C5 O SING N N 10 RD4 O C7 SING N N 11 RD4 C7 C8 SING N N 12 RD4 C4 H1 SING N N 13 RD4 C6 H2 SING N N 14 RD4 N1 H3 SING N N 15 RD4 C7 H4 SING N N 16 RD4 C7 H5 SING N N 17 RD4 C8 H6 SING N N 18 RD4 C8 H7 SING N N 19 RD4 C8 H8 SING N N 20 RD4 N H9 SING N N 21 RD4 N H10 SING N N 22 RD4 C3 H11 SING N N 23 RD4 C2 H12 SING N N 24 # # 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 RD4 SMILES ACDLabs 12.01 "c1c(cc(C(=N)\N)cc1)OCC" RD4 InChI InChI 1.03 "InChI=1S/C9H12N2O/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H3,10,11)" RD4 InChIKey InChI 1.03 OZPMVTBYBADRPR-UHFFFAOYSA-N RD4 SMILES_CANONICAL CACTVS 3.385 "CCOc1cccc(c1)C(N)=N" RD4 SMILES CACTVS 3.385 "CCOc1cccc(c1)C(N)=N" RD4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\c1cccc(c1)OCC)/N" RD4 SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1cccc(c1)C(=N)N" # # 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 RD4 "SYSTEMATIC NAME" ACDLabs 12.01 3-ethoxybenzene-1-carboximidamide RD4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-ethoxybenzenecarboximidamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RD4 "Create component" 2020-02-10 RCSB RD4 "Modify model coordinates code" 2020-03-19 RCSB RD4 "Initial release" 2020-06-03 RCSB ##