data_R70 # _chem_comp.id R70 _chem_comp.name "3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-17 _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 398.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R70 _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 6HXF _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 R70 N N1 N 0 1 N N N -14.680 1.259 -16.208 -2.063 2.963 0.059 N R70 1 R70 C C1 C 0 1 N N N -20.575 2.515 -15.622 -6.611 -0.097 -1.280 C R70 2 R70 O O1 O 0 1 N N N -19.209 2.539 -16.044 -5.309 0.212 -0.779 O R70 3 R70 C1 C2 C 0 1 Y N N -18.704 3.733 -16.476 -4.774 -0.652 0.123 C1 R70 4 R70 C10 C3 C 0 1 N N N -15.222 2.509 -16.051 -2.974 2.173 0.653 C10 R70 5 R70 C11 C4 C 0 1 Y N N -18.799 1.219 -18.683 0.272 -0.559 -1.036 C11 R70 6 R70 C12 C5 C 0 1 Y N N -18.751 2.422 -19.369 1.016 0.209 -0.143 C12 R70 7 R70 C13 C6 C 0 1 Y N N -19.898 2.948 -19.930 2.336 -0.075 0.069 C13 R70 8 R70 C14 C7 C 0 1 Y N N -21.116 2.283 -19.815 2.940 -1.138 -0.612 C14 R70 9 R70 C15 C8 C 0 1 Y N N -21.152 1.068 -19.137 2.189 -1.907 -1.508 C15 R70 10 R70 C16 C9 C 0 1 Y N N -20.009 0.545 -18.569 0.870 -1.618 -1.715 C16 R70 11 R70 C17 C10 C 0 1 N N N -22.365 2.846 -20.400 4.363 -1.446 -0.385 C17 R70 12 R70 C18 C11 C 0 1 Y N N -22.608 4.315 -20.419 5.269 -0.406 0.146 C18 R70 13 R70 C19 C12 C 0 1 Y N N -22.015 5.158 -19.478 6.457 -0.770 0.784 C19 R70 14 R70 C2 C13 C 0 1 Y N N -19.463 4.889 -16.539 -5.485 -1.773 0.518 C2 R70 15 R70 C20 C14 C 0 1 Y N N -22.289 6.516 -19.481 7.298 0.205 1.277 C20 R70 16 R70 C21 C15 C 0 1 Y N N -23.155 7.050 -20.417 6.967 1.542 1.142 C21 R70 17 R70 C22 C16 C 0 1 Y N N -23.738 6.225 -21.359 5.791 1.910 0.512 C22 R70 18 R70 C23 C17 C 0 1 Y N N -23.465 4.865 -21.363 4.944 0.945 0.008 C23 R70 19 R70 C3 C18 C 0 1 Y N N -18.891 6.058 -17.002 -4.939 -2.652 1.435 C3 R70 20 R70 C4 C19 C 0 1 Y N N -17.566 6.078 -17.398 -3.681 -2.420 1.964 C4 R70 21 R70 C5 C20 C 0 1 Y N N -16.799 4.929 -17.336 -2.960 -1.308 1.582 C5 R70 22 R70 C6 C21 C 0 1 Y N N -17.352 3.734 -16.876 -3.498 -0.416 0.652 C6 R70 23 R70 C7 C22 C 0 1 N N N -16.497 2.526 -16.813 -2.731 0.777 0.238 C7 R70 24 R70 C8 C23 C 0 1 N N N -16.655 1.262 -17.385 -1.654 0.807 -0.608 C8 R70 25 R70 C9 C24 C 0 1 N N N -15.473 0.474 -16.990 -1.244 2.226 -0.712 C9 R70 26 R70 N1 N2 N 0 1 N N N -17.640 0.659 -18.103 -1.071 -0.272 -1.245 N1 R70 27 R70 O1 O2 O 0 1 N N N -14.734 3.410 -15.376 -3.852 2.546 1.406 O1 R70 28 R70 O2 O3 O 0 1 N N N -15.239 -0.697 -17.280 -0.321 2.651 -1.376 O2 R70 29 R70 O3 O4 O 0 1 N N N -23.204 2.084 -20.866 4.793 -2.556 -0.637 O3 R70 30 R70 H1 H1 H 0 1 N N N -13.816 0.962 -15.802 -2.006 3.925 0.168 H1 R70 31 R70 H2 H2 H 0 1 N N N -20.843 1.497 -15.303 -6.587 -1.065 -1.780 H2 R70 32 R70 H3 H3 H 0 1 N N N -20.711 3.210 -14.781 -7.319 -0.133 -0.452 H3 R70 33 R70 H4 H4 H 0 1 N N N -21.222 2.820 -16.458 -6.919 0.671 -1.989 H4 R70 34 R70 H5 H5 H 0 1 N N N -17.814 2.950 -19.465 0.550 1.029 0.382 H5 R70 35 R70 H6 H6 H 0 1 N N N -19.850 3.886 -20.464 2.912 0.521 0.761 H6 R70 36 R70 H7 H7 H 0 1 N N N -22.084 0.529 -19.055 2.653 -2.728 -2.035 H7 R70 37 R70 H8 H8 H 0 1 N N N -20.055 -0.392 -18.034 0.289 -2.214 -2.403 H8 R70 38 R70 H9 H9 H 0 1 N N N -21.338 4.749 -18.743 6.717 -1.813 0.890 H9 R70 39 R70 H10 H10 H 0 1 N N N -20.497 4.877 -16.228 -6.467 -1.961 0.109 H10 R70 40 R70 H11 H11 H 0 1 N N N -21.824 7.160 -18.749 8.217 -0.075 1.770 H11 R70 41 R70 H12 H12 H 0 1 N N N -23.375 8.107 -20.412 7.629 2.302 1.531 H12 R70 42 R70 H13 H13 H 0 1 N N N -24.409 6.641 -22.096 5.539 2.955 0.410 H13 R70 43 R70 H14 H14 H 0 1 N N N -23.923 4.229 -22.106 4.027 1.233 -0.484 H14 R70 44 R70 H15 H15 H 0 1 N N N -19.481 6.961 -17.055 -5.497 -3.525 1.740 H15 R70 45 R70 H16 H16 H 0 1 N N N -17.127 6.997 -17.758 -3.264 -3.109 2.683 H16 R70 46 R70 H17 H17 H 0 1 N N N -15.765 4.957 -17.646 -1.979 -1.130 1.997 H17 R70 47 R70 H18 H18 H 0 1 N N N -17.527 -0.325 -18.240 -1.599 -0.829 -1.838 H18 R70 48 # 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 R70 C23 C22 DOUB Y N 1 R70 C23 C18 SING Y N 2 R70 C22 C21 SING Y N 3 R70 O3 C17 DOUB N N 4 R70 C18 C17 SING N N 5 R70 C18 C19 DOUB Y N 6 R70 C21 C20 DOUB Y N 7 R70 C17 C14 SING N N 8 R70 C13 C14 DOUB Y N 9 R70 C13 C12 SING Y N 10 R70 C14 C15 SING Y N 11 R70 C20 C19 SING Y N 12 R70 C12 C11 DOUB Y N 13 R70 C15 C16 DOUB Y N 14 R70 C11 C16 SING Y N 15 R70 C11 N1 SING N N 16 R70 N1 C8 SING N N 17 R70 C4 C5 DOUB Y N 18 R70 C4 C3 SING Y N 19 R70 C8 C9 SING N N 20 R70 C8 C7 DOUB N N 21 R70 C5 C6 SING Y N 22 R70 O2 C9 DOUB N N 23 R70 C3 C2 DOUB Y N 24 R70 C9 N SING N N 25 R70 C6 C7 SING N N 26 R70 C6 C1 DOUB Y N 27 R70 C7 C10 SING N N 28 R70 C2 C1 SING Y N 29 R70 C1 O SING N N 30 R70 N C10 SING N N 31 R70 C10 O1 DOUB N N 32 R70 O C SING N N 33 R70 N H1 SING N N 34 R70 C H2 SING N N 35 R70 C H3 SING N N 36 R70 C H4 SING N N 37 R70 C12 H5 SING N N 38 R70 C13 H6 SING N N 39 R70 C15 H7 SING N N 40 R70 C16 H8 SING N N 41 R70 C19 H9 SING N N 42 R70 C2 H10 SING N N 43 R70 C20 H11 SING N N 44 R70 C21 H12 SING N N 45 R70 C22 H13 SING N N 46 R70 C23 H14 SING N N 47 R70 C3 H15 SING N N 48 R70 C4 H16 SING N N 49 R70 C5 H17 SING N N 50 R70 N1 H18 SING N N 51 # 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 R70 InChI InChI 1.03 "InChI=1S/C24H18N2O4/c1-30-19-10-6-5-9-18(19)20-21(24(29)26-23(20)28)25-17-13-11-16(12-14-17)22(27)15-7-3-2-4-8-15/h2-14H,1H3,(H2,25,26,28,29)" R70 InChIKey InChI 1.03 CXBAABOAUNPLDL-UHFFFAOYSA-N R70 SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1C2=C(Nc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC2=O" R70 SMILES CACTVS 3.385 "COc1ccccc1C2=C(Nc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC2=O" R70 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C2=C(C(=O)NC2=O)Nc3ccc(cc3)C(=O)c4ccccc4" R70 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C2=C(C(=O)NC2=O)Nc3ccc(cc3)C(=O)c4ccccc4" # 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 R70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R70 "Create component" 2018-10-17 EBI R70 "Initial release" 2018-10-31 RCSB #