data_E34 # _chem_comp.id E34 _chem_comp.name "ethyl 3,4-diaminobenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-20 _chem_comp.pdbx_modified_date 2013-04-26 _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 180.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E34 _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 4K8T _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 E34 O8 O8 O 0 1 N N N 75.148 11.129 14.949 -1.720 -1.755 -0.004 O8 E34 1 E34 C4 C4 C 0 1 N N N 75.693 10.926 16.033 -1.460 -0.568 -0.005 C4 E34 2 E34 O7 O7 O 0 1 N N N 74.870 10.590 17.189 -2.457 0.340 -0.002 O7 E34 3 E34 C11 C11 C 0 1 N N N 73.494 10.895 17.291 -3.815 -0.173 0.002 C11 E34 4 E34 C13 C13 C 0 1 N N N 72.827 9.643 17.792 -4.801 0.997 0.006 C13 E34 5 E34 C1 C1 C 0 1 Y N N 77.177 11.028 16.209 -0.056 -0.121 -0.003 C1 E34 6 E34 C3 C3 C 0 1 Y N N 77.768 10.569 17.396 0.244 1.244 -0.004 C3 E34 7 E34 C6 C6 C 0 1 Y N N 79.139 10.652 17.601 1.557 1.662 -0.002 C6 E34 8 E34 C9 C9 C 0 1 Y N N 79.959 11.187 16.610 2.586 0.729 -0.000 C9 E34 9 E34 N12 N12 N 0 1 N N N 81.287 11.252 16.827 3.912 1.157 0.002 N12 E34 10 E34 C5 C5 C 0 1 Y N N 79.378 11.635 15.413 2.294 -0.638 0.001 C5 E34 11 E34 N10 N10 N 0 1 N N N 80.159 12.155 14.440 3.333 -1.577 0.003 N10 E34 12 E34 C2 C2 C 0 1 Y N N 78.007 11.557 15.215 0.979 -1.062 0.005 C2 E34 13 E34 H1 H1 H 0 1 N N N 73.337 11.721 18.000 -3.976 -0.782 -0.887 H1 E34 14 E34 H2 H2 H 0 1 N N N 73.091 11.175 16.307 -3.971 -0.782 0.893 H2 E34 15 E34 H3 H3 H 0 1 N N N 71.746 9.818 17.893 -5.821 0.612 0.009 H3 E34 16 E34 H4 H4 H 0 1 N N N 73.001 8.824 17.078 -4.640 1.605 0.895 H4 E34 17 E34 H5 H5 H 0 1 N N N 73.247 9.371 18.771 -4.646 1.606 -0.885 H5 E34 18 E34 H6 H6 H 0 1 N N N 77.143 10.142 18.167 -0.554 1.972 -0.006 H6 E34 19 E34 H7 H7 H 0 1 N N N 79.569 10.302 18.528 1.786 2.718 -0.002 H7 E34 20 E34 H8 H8 H 0 1 N N N 81.495 10.885 17.734 4.116 2.105 0.002 H8 E34 21 E34 H9 H9 H 0 1 N N N 81.765 10.715 16.132 4.631 0.506 0.003 H9 E34 22 E34 H10 H10 H 0 1 N N N 81.114 12.140 14.735 4.256 -1.279 0.004 H10 E34 23 E34 H11 H11 H 0 1 N N N 80.059 11.611 13.607 3.129 -2.525 0.003 H11 E34 24 E34 H12 H12 H 0 1 N N N 77.578 11.907 14.288 0.751 -2.118 0.006 H12 E34 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 E34 N10 C5 SING N N 1 E34 O8 C4 DOUB N N 2 E34 C2 C5 DOUB Y N 3 E34 C2 C1 SING Y N 4 E34 C5 C9 SING Y N 5 E34 C4 C1 SING N N 6 E34 C4 O7 SING N N 7 E34 C1 C3 DOUB Y N 8 E34 C9 N12 SING N N 9 E34 C9 C6 DOUB Y N 10 E34 O7 C11 SING N N 11 E34 C11 C13 SING N N 12 E34 C3 C6 SING Y N 13 E34 C11 H1 SING N N 14 E34 C11 H2 SING N N 15 E34 C13 H3 SING N N 16 E34 C13 H4 SING N N 17 E34 C13 H5 SING N N 18 E34 C3 H6 SING N N 19 E34 C6 H7 SING N N 20 E34 N12 H8 SING N N 21 E34 N12 H9 SING N N 22 E34 N10 H10 SING N N 23 E34 N10 H11 SING N N 24 E34 C2 H12 SING N N 25 # 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 E34 SMILES ACDLabs 12.01 "O=C(OCC)c1cc(N)c(N)cc1" E34 InChI InChI 1.03 "InChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,10-11H2,1H3" E34 InChIKey InChI 1.03 NUJBTXFFJUGENN-UHFFFAOYSA-N E34 SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)c1ccc(N)c(N)c1" E34 SMILES CACTVS 3.370 "CCOC(=O)c1ccc(N)c(N)c1" E34 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1ccc(c(c1)N)N" E34 SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1ccc(c(c1)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 E34 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 3,4-diaminobenzoate" E34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 3,4-bis(azanyl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E34 "Create component" 2013-04-20 RCSB E34 "Initial release" 2013-05-01 RCSB #