data_72U # _chem_comp.id 72U _chem_comp.name "methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-18 _chem_comp.pdbx_modified_date 2018-08-24 _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 205.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72U _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 5GQ3 _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 72U C14 C1 C 0 1 N N N 36.499 -18.778 -11.637 -4.492 0.856 0.003 C14 72U 1 72U O13 O1 O 0 1 N N N 36.332 -17.348 -11.859 -3.400 -0.101 0.003 O13 72U 2 72U C10 C2 C 0 1 N N N 36.221 -16.974 -13.160 -2.149 0.399 0.001 C10 72U 3 72U O15 O2 O 0 1 N N N 36.201 -17.795 -14.080 -1.975 1.602 -0.001 O15 72U 4 72U C5 C3 C 0 1 Y N N 36.014 -15.602 -13.315 -0.991 -0.513 0.000 C5 72U 5 72U C4 C4 C 0 1 Y N N 35.296 -15.075 -14.359 -1.189 -1.897 -0.004 C4 72U 6 72U C3 C5 C 0 1 Y N N 35.128 -13.710 -14.488 -0.112 -2.759 -0.005 C3 72U 7 72U C2 C6 C 0 1 Y N N 35.665 -12.829 -13.533 1.179 -2.263 -0.001 C2 72U 8 72U C1 C7 C 0 1 Y N N 36.406 -13.393 -12.551 1.398 -0.887 0.003 C1 72U 9 72U C6 C8 C 0 1 Y N N 36.583 -14.723 -12.452 0.313 0.006 -0.002 C6 72U 10 72U N7 N1 N 0 1 N N N 37.342 -15.026 -11.406 0.780 1.310 -0.003 N7 72U 11 72U C8 C9 C 0 1 N N N 37.769 -13.901 -10.844 2.124 1.354 -0.005 C8 72U 12 72U O11 O3 O 0 1 N N N 38.509 -13.814 -9.889 2.809 2.355 -0.005 O11 72U 13 72U C9 C10 C 0 1 N N N 37.071 -12.794 -11.451 2.621 -0.062 0.007 C9 72U 14 72U O12 O4 O 0 1 N N N 37.792 -11.531 -11.638 3.772 -0.443 0.008 O12 72U 15 72U H1 H1 H 0 1 N N N 36.579 -18.975 -10.558 -5.443 0.322 0.005 H1 72U 16 72U H2 H2 H 0 1 N N N 35.631 -19.316 -12.045 -4.426 1.483 0.893 H2 72U 17 72U H3 H3 H 0 1 N N N 37.414 -19.123 -12.141 -4.428 1.481 -0.887 H3 72U 18 72U H4 H4 H 0 1 N N N 34.856 -15.737 -15.090 -2.193 -2.295 -0.006 H4 72U 19 72U H5 H5 H 0 1 N N N 34.579 -13.316 -15.330 -0.277 -3.826 -0.008 H5 72U 20 72U H6 H6 H 0 1 N N N 35.496 -11.763 -13.580 2.019 -2.943 -0.002 H6 72U 21 72U H7 H7 H 0 1 N N N 37.557 -15.951 -11.092 0.209 2.094 -0.003 H7 72U 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 72U C3 C4 DOUB Y N 1 72U C3 C2 SING Y N 2 72U C4 C5 SING Y N 3 72U O15 C10 DOUB N N 4 72U C2 C1 DOUB Y N 5 72U C5 C10 SING N N 6 72U C5 C6 DOUB Y N 7 72U C10 O13 SING N N 8 72U C1 C6 SING Y N 9 72U C1 C9 SING N N 10 72U C6 N7 SING N N 11 72U O13 C14 SING N N 12 72U O12 C9 DOUB N N 13 72U C9 C8 SING N N 14 72U N7 C8 SING N N 15 72U C8 O11 DOUB N N 16 72U C14 H1 SING N N 17 72U C14 H2 SING N N 18 72U C14 H3 SING N N 19 72U C4 H4 SING N N 20 72U C3 H5 SING N N 21 72U C2 H6 SING N N 22 72U N7 H7 SING N N 23 # 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 72U InChI InChI 1.03 "InChI=1S/C10H7NO4/c1-15-10(14)6-4-2-3-5-7(6)11-9(13)8(5)12/h2-4H,1H3,(H,11,12,13)" 72U InChIKey InChI 1.03 BKMLLFWFPNUDNF-UHFFFAOYSA-N 72U SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1cccc2C(=O)C(=O)Nc12" 72U SMILES CACTVS 3.385 "COC(=O)c1cccc2C(=O)C(=O)Nc12" 72U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COC(=O)c1cccc2c1NC(=O)C2=O" 72U SMILES "OpenEye OEToolkits" 2.0.5 "COC(=O)c1cccc2c1NC(=O)C2=O" # 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 72U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 72U "Create component" 2016-08-18 PDBJ 72U "Initial release" 2018-08-29 RCSB #