data_GRK # _chem_comp.id GRK _chem_comp.name "4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-05 _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 300.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GRK _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 6HTZ _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 GRK C8 C1 C 0 1 Y N N 43.303 35.825 84.748 1.925 -2.096 -0.003 C8 GRK 1 GRK C5 C2 C 0 1 Y N N 45.251 34.045 85.624 2.567 0.603 0.046 C5 GRK 2 GRK C6 C3 C 0 1 Y N N 44.838 34.050 84.292 3.530 -0.342 -0.317 C6 GRK 3 GRK C10 C4 C 0 1 Y N N 44.703 34.963 86.517 1.277 0.188 0.385 C10 GRK 4 GRK C12 C5 C 0 1 N N N 41.809 36.692 83.099 2.648 -4.322 -0.413 C12 GRK 5 GRK C14 C6 C 0 1 N N N 43.657 37.779 87.662 -1.397 -0.813 0.381 C14 GRK 6 GRK C16 C7 C 0 1 N N N 42.707 38.487 88.608 -2.793 -1.311 0.655 C16 GRK 7 GRK C17 C8 C 0 1 Y N N 43.402 39.474 89.519 -3.792 -0.275 0.210 C17 GRK 8 GRK C18 C9 C 0 1 Y N N 43.244 40.841 89.335 -4.212 0.705 1.091 C18 GRK 9 GRK C19 C10 C 0 1 Y N N 43.910 41.747 90.144 -5.128 1.655 0.683 C19 GRK 10 GRK C20 C11 C 0 1 Y N N 44.741 41.299 91.149 -5.625 1.627 -0.607 C20 GRK 11 GRK C21 C12 C 0 1 Y N N 44.900 39.944 91.347 -5.205 0.649 -1.488 C21 GRK 12 GRK C22 C13 C 0 1 Y N N 44.234 39.037 90.540 -4.285 -0.299 -1.081 C22 GRK 13 GRK C3 C14 C 0 1 N N N 46.194 32.983 86.094 2.913 2.038 0.071 C3 GRK 14 GRK C7 C15 C 0 1 Y N N 43.865 34.930 83.853 3.207 -1.681 -0.339 C7 GRK 15 GRK C9 C16 C 0 1 Y N N 43.725 35.856 86.086 0.959 -1.158 0.361 C9 GRK 16 GRK N13 N1 N 0 1 N N N 43.093 36.785 86.944 -0.334 -1.578 0.700 N13 GRK 17 GRK N2 N2 N 0 1 N N N 46.321 31.961 85.250 4.157 2.438 -0.256 N2 GRK 18 GRK O1 O1 O 0 1 N N N 46.988 30.790 85.607 4.489 3.814 -0.232 O1 GRK 19 GRK O11 O2 O 0 1 N N N 42.303 36.702 84.439 1.611 -3.416 -0.032 O11 GRK 20 GRK O15 O3 O 0 1 N N N 44.842 38.088 87.583 -1.230 0.276 -0.125 O15 GRK 21 GRK O4 O4 O 0 1 N N N 46.753 33.051 87.191 2.074 2.860 0.387 O4 GRK 22 GRK H1 H1 H 0 1 N N N 45.284 33.357 83.594 4.528 -0.023 -0.579 H1 GRK 23 GRK H2 H2 H 0 1 N N N 45.037 34.982 87.544 0.530 0.916 0.666 H2 GRK 24 GRK H3 H3 H 0 1 N N N 41.013 37.444 82.996 2.991 -4.080 -1.419 H3 GRK 25 GRK H4 H4 H 0 1 N N N 42.629 36.928 82.404 3.481 -4.235 0.285 H4 GRK 26 GRK H5 H5 H 0 1 N N N 41.405 35.696 82.865 2.264 -5.342 -0.395 H5 GRK 27 GRK H6 H6 H 0 1 N N N 41.958 39.029 88.011 -2.962 -2.238 0.107 H6 GRK 28 GRK H7 H7 H 0 1 N N N 42.204 37.731 89.229 -2.911 -1.494 1.723 H7 GRK 29 GRK H8 H8 H 0 1 N N N 42.594 41.202 88.552 -3.824 0.726 2.099 H8 GRK 30 GRK H9 H9 H 0 1 N N N 43.778 42.807 89.987 -5.457 2.420 1.371 H9 GRK 31 GRK H10 H10 H 0 1 N N N 45.264 42.005 91.777 -6.342 2.370 -0.926 H10 GRK 32 GRK H11 H11 H 0 1 N N N 45.547 39.588 92.135 -5.594 0.627 -2.496 H11 GRK 33 GRK H12 H12 H 0 1 N N N 44.364 37.978 90.707 -3.954 -1.062 -1.771 H12 GRK 34 GRK H13 H13 H 0 1 N N N 43.546 34.919 82.821 3.953 -2.411 -0.620 H13 GRK 35 GRK H14 H14 H 0 1 N N N 42.101 36.694 87.030 -0.464 -2.420 1.163 H14 GRK 36 GRK H15 H15 H 0 1 N N N 45.927 32.036 84.334 4.826 1.782 -0.508 H15 GRK 37 GRK H16 H16 H 0 1 N N N 47.351 30.885 86.480 5.404 4.003 -0.482 H16 GRK 38 # 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 GRK C12 O11 SING N N 1 GRK C7 C6 DOUB Y N 2 GRK C7 C8 SING Y N 3 GRK C6 C5 SING Y N 4 GRK O11 C8 SING N N 5 GRK C8 C9 DOUB Y N 6 GRK N2 O1 SING N N 7 GRK N2 C3 SING N N 8 GRK C5 C3 SING N N 9 GRK C5 C10 DOUB Y N 10 GRK C9 C10 SING Y N 11 GRK C9 N13 SING N N 12 GRK C3 O4 DOUB N N 13 GRK N13 C14 SING N N 14 GRK O15 C14 DOUB N N 15 GRK C14 C16 SING N N 16 GRK C16 C17 SING N N 17 GRK C18 C17 DOUB Y N 18 GRK C18 C19 SING Y N 19 GRK C17 C22 SING Y N 20 GRK C19 C20 DOUB Y N 21 GRK C22 C21 DOUB Y N 22 GRK C20 C21 SING Y N 23 GRK C6 H1 SING N N 24 GRK C10 H2 SING N N 25 GRK C12 H3 SING N N 26 GRK C12 H4 SING N N 27 GRK C12 H5 SING N N 28 GRK C16 H6 SING N N 29 GRK C16 H7 SING N N 30 GRK C18 H8 SING N N 31 GRK C19 H9 SING N N 32 GRK C20 H10 SING N N 33 GRK C21 H11 SING N N 34 GRK C22 H12 SING N N 35 GRK C7 H13 SING N N 36 GRK N13 H14 SING N N 37 GRK N2 H15 SING N N 38 GRK O1 H16 SING N N 39 # 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 GRK InChI InChI 1.03 "InChI=1S/C16H16N2O4/c1-22-14-8-7-12(16(20)18-21)10-13(14)17-15(19)9-11-5-3-2-4-6-11/h2-8,10,21H,9H2,1H3,(H,17,19)(H,18,20)" GRK InChIKey InChI 1.03 DFZIVCDTMKHRDI-UHFFFAOYSA-N GRK SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1NC(=O)Cc2ccccc2)C(=O)NO" GRK SMILES CACTVS 3.385 "COc1ccc(cc1NC(=O)Cc2ccccc2)C(=O)NO" GRK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1NC(=O)Cc2ccccc2)C(=O)NO" GRK SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1NC(=O)Cc2ccccc2)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 GRK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GRK "Create component" 2018-10-05 EBI GRK "Initial release" 2018-10-31 RCSB #