data_GQZ # _chem_comp.id GQZ _chem_comp.name "~{N}1-oxidanyl-~{N}3-phenyl-benzene-1,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-04 _chem_comp.pdbx_modified_date 2018-10-26 _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 256.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQZ _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 6HTT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GQZ C10 C1 C 0 1 Y N N 45.447 33.934 85.577 -2.762 -0.236 -0.011 C10 GQZ 1 GQZ C11 C2 C 0 1 Y N N 45.238 34.991 86.461 -1.480 0.308 0.006 C11 GQZ 2 GQZ C12 C3 C 0 1 Y N N 44.441 36.071 86.096 -0.372 -0.530 -0.096 C12 GQZ 3 GQZ C13 C4 C 0 1 Y N N 43.828 36.077 84.843 -0.553 -1.910 -0.215 C13 GQZ 4 GQZ C14 C5 C 0 1 Y N N 44.034 35.031 83.960 -1.827 -2.444 -0.231 C14 GQZ 5 GQZ C15 C6 C 0 1 N N N 46.309 32.780 85.991 -3.944 0.646 0.097 C15 GQZ 6 GQZ O17 O1 O 0 1 N N N 47.202 30.673 85.495 -6.315 0.962 0.183 O17 GQZ 7 GQZ C1 C7 C 0 1 Y N N 45.205 38.816 89.592 4.357 -0.987 0.544 C1 GQZ 8 GQZ C2 C8 C 0 1 Y N N 44.180 37.900 89.390 3.353 -0.246 -0.066 C2 GQZ 9 GQZ C3 C9 C 0 1 Y N N 43.079 37.906 90.235 3.634 1.020 -0.564 C3 GQZ 10 GQZ C4 C10 C 0 1 Y N N 43.014 38.817 91.276 4.909 1.537 -0.451 C4 GQZ 11 GQZ C5 C11 C 0 1 Y N N 44.034 39.722 91.476 5.906 0.797 0.157 C5 GQZ 12 GQZ C6 C12 C 0 1 Y N N 45.124 39.723 90.635 5.630 -0.464 0.654 C6 GQZ 13 GQZ N7 N1 N 0 1 N N N 44.260 36.959 88.335 2.063 -0.773 -0.179 N7 GQZ 14 GQZ C8 C13 C 0 1 N N N 44.311 37.244 87.015 0.992 0.040 -0.080 C8 GQZ 15 GQZ C9 C14 C 0 1 Y N N 44.845 33.967 84.320 -2.929 -1.618 -0.135 C9 GQZ 16 GQZ N16 N2 N 0 1 N N N 46.398 31.759 85.150 -5.183 0.117 0.080 N16 GQZ 17 GQZ O18 O2 O 0 1 N N N 44.281 38.391 86.579 1.148 1.241 0.023 O18 GQZ 18 GQZ O19 O3 O 0 1 N N N 46.901 32.782 87.070 -3.797 1.848 0.199 O19 GQZ 19 GQZ H1 H1 H 0 1 N N N 45.699 34.971 87.438 -1.346 1.376 0.097 H1 GQZ 20 GQZ H2 H2 H 0 1 N N N 43.190 36.901 84.561 0.305 -2.561 -0.294 H2 GQZ 21 GQZ H3 H3 H 0 1 N N N 43.562 35.044 82.989 -1.961 -3.511 -0.327 H3 GQZ 22 GQZ H4 H4 H 0 1 N N N 47.594 30.826 86.347 -7.160 0.492 0.162 H4 GQZ 23 GQZ H5 H5 H 0 1 N N N 46.063 38.821 88.937 4.141 -1.970 0.936 H5 GQZ 24 GQZ H6 H6 H 0 1 N N N 42.275 37.202 90.081 2.856 1.599 -1.039 H6 GQZ 25 GQZ H7 H7 H 0 1 N N N 42.159 38.818 91.935 5.128 2.522 -0.838 H7 GQZ 26 GQZ H8 H8 H 0 1 N N N 43.978 40.429 92.291 6.903 1.203 0.243 H8 GQZ 27 GQZ H9 H9 H 0 1 N N N 45.921 40.436 90.790 6.410 -1.038 1.132 H9 GQZ 28 GQZ H10 H10 H 0 1 N N N 44.281 35.992 88.591 1.938 -1.723 -0.328 H10 GQZ 29 GQZ H11 H11 H 0 1 N N N 45.012 33.159 83.623 -3.922 -2.042 -0.149 H11 GQZ 30 GQZ H12 H12 H 0 1 N N N 45.898 31.767 84.284 -5.300 -0.842 -0.002 H12 GQZ 31 # 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 GQZ C14 C9 DOUB Y N 1 GQZ C14 C13 SING Y N 2 GQZ C9 C10 SING Y N 3 GQZ C13 C12 DOUB Y N 4 GQZ N16 O17 SING N N 5 GQZ N16 C15 SING N N 6 GQZ C10 C15 SING N N 7 GQZ C10 C11 DOUB Y N 8 GQZ C15 O19 DOUB N N 9 GQZ C12 C11 SING Y N 10 GQZ C12 C8 SING N N 11 GQZ O18 C8 DOUB N N 12 GQZ C8 N7 SING N N 13 GQZ N7 C2 SING N N 14 GQZ C2 C1 DOUB Y N 15 GQZ C2 C3 SING Y N 16 GQZ C1 C6 SING Y N 17 GQZ C3 C4 DOUB Y N 18 GQZ C6 C5 DOUB Y N 19 GQZ C4 C5 SING Y N 20 GQZ C11 H1 SING N N 21 GQZ C13 H2 SING N N 22 GQZ C14 H3 SING N N 23 GQZ O17 H4 SING N N 24 GQZ C1 H5 SING N N 25 GQZ C3 H6 SING N N 26 GQZ C4 H7 SING N N 27 GQZ C5 H8 SING N N 28 GQZ C6 H9 SING N N 29 GQZ N7 H10 SING N N 30 GQZ C9 H11 SING N N 31 GQZ N16 H12 SING N N 32 # 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 GQZ InChI InChI 1.03 "InChI=1S/C14H12N2O3/c17-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(18)16-19/h1-9,19H,(H,15,17)(H,16,18)" GQZ InChIKey InChI 1.03 NXHPVXNYPQJIOB-UHFFFAOYSA-N GQZ SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1cccc(c1)C(=O)Nc2ccccc2" GQZ SMILES CACTVS 3.385 "ONC(=O)c1cccc(c1)C(=O)Nc2ccccc2" GQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)c2cccc(c2)C(=O)NO" GQZ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)c2cccc(c2)C(=O)NO" # 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 GQZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}1-oxidanyl-~{N}3-phenyl-benzene-1,3-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GQZ "Create component" 2018-10-04 EBI GQZ "Initial release" 2018-10-31 RCSB #