data_SO7 # _chem_comp.id SO7 _chem_comp.name "(3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 278.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SO7 _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 5R92 _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 SO7 N1 N1 N 0 1 N N N 51.284 117.100 31.735 3.952 0.306 0.186 N1 SO7 1 SO7 C4 C1 C 0 1 Y N N 43.972 117.329 35.846 -4.231 0.306 0.322 C4 SO7 2 SO7 C5 C2 C 0 1 N N N 41.688 117.419 36.206 -6.091 1.689 -0.212 C5 SO7 3 SO7 C6 C3 C 0 1 Y N N 44.840 116.330 35.422 -3.614 -0.691 1.063 C6 SO7 4 SO7 C7 C4 C 0 1 Y N N 45.833 116.645 34.503 -2.307 -1.045 0.791 C7 SO7 5 SO7 C8 C5 C 0 1 N N N 48.052 117.336 32.782 0.575 -0.069 -1.468 C8 SO7 6 SO7 C10 C6 C 0 1 N N N 48.136 119.225 31.240 1.778 -1.872 -0.442 C10 SO7 7 SO7 C13 C7 C 0 1 N N N 51.933 115.862 31.175 4.752 -0.760 -0.422 C13 SO7 8 SO7 N N2 N 0 1 N N N 46.929 118.254 33.033 -0.285 -0.760 -0.501 N SO7 9 SO7 C C8 C 0 1 N N N 46.954 119.377 32.177 0.363 -1.781 0.087 C SO7 10 SO7 O O1 O 0 1 N N N 46.182 120.322 32.211 -0.116 -2.521 0.919 O SO7 11 SO7 C1 C9 C 0 1 Y N N 45.941 117.956 34.023 -1.610 -0.401 -0.224 C1 SO7 12 SO7 C11 C10 C 0 1 N N N 50.003 117.492 31.162 2.662 0.468 -0.171 C11 SO7 13 SO7 C12 C11 C 0 1 N N N 52.269 118.013 33.630 5.256 2.262 0.594 C12 SO7 14 SO7 C2 C12 C 0 1 Y N N 45.070 118.950 34.477 -2.229 0.597 -0.965 C2 SO7 15 SO7 C3 C13 C 0 1 Y N N 44.078 118.637 35.393 -3.538 0.946 -0.695 C3 SO7 16 SO7 C9 C14 C 0 1 N N S 49.044 118.274 32.034 2.017 -0.505 -1.124 C9 SO7 17 SO7 O1 O2 O 0 1 N N N 42.951 117.030 36.719 -5.518 0.654 0.590 O1 SO7 18 SO7 O2 O3 O 0 1 N N N 49.772 117.174 29.999 2.021 1.396 0.274 O2 SO7 19 SO7 O3 O4 O 0 1 N N N 51.296 117.085 33.122 4.531 1.164 1.152 O3 SO7 20 SO7 H1 H1 H 0 1 N N N 40.902 117.163 36.932 -5.510 2.603 -0.093 H1 SO7 21 SO7 H2 H2 H 0 1 N N N 41.683 118.504 36.028 -6.081 1.385 -1.258 H2 SO7 22 SO7 H3 H3 H 0 1 N N N 41.499 116.891 35.260 -7.118 1.867 0.106 H3 SO7 23 SO7 H4 H4 H 0 1 N N N 44.744 115.323 35.801 -4.155 -1.191 1.852 H4 SO7 24 SO7 H5 H5 H 0 1 N N N 46.518 115.883 34.161 -1.826 -1.821 1.368 H5 SO7 25 SO7 H6 H6 H 0 1 N N N 47.747 116.487 32.152 0.321 -0.373 -2.484 H6 SO7 26 SO7 H7 H7 H 0 1 N N N 48.483 116.959 33.721 0.471 1.011 -1.362 H7 SO7 27 SO7 H8 H8 H 0 1 N N N 48.629 120.191 31.057 2.483 -2.018 0.377 H8 SO7 28 SO7 H9 H9 H 0 1 N N N 47.832 118.781 30.280 1.862 -2.681 -1.168 H9 SO7 29 SO7 H10 H10 H 0 1 N N N 52.887 115.681 31.692 4.659 -1.668 0.174 H10 SO7 30 SO7 H11 H11 H 0 1 N N N 51.266 115.000 31.323 4.395 -0.951 -1.434 H11 SO7 31 SO7 H12 H12 H 0 1 N N N 52.120 116.000 30.100 5.798 -0.454 -0.457 H12 SO7 32 SO7 H13 H13 H 0 1 N N N 52.263 117.986 34.730 6.030 1.885 -0.074 H13 SO7 33 SO7 H14 H14 H 0 1 N N N 53.268 117.735 33.262 4.573 2.902 0.035 H14 SO7 34 SO7 H15 H15 H 0 1 N N N 52.021 119.028 33.287 5.718 2.838 1.397 H15 SO7 35 SO7 H16 H16 H 0 1 N N N 45.170 119.962 34.114 -1.688 1.098 -1.754 H16 SO7 36 SO7 H17 H17 H 0 1 N N N 43.399 119.398 35.748 -4.019 1.722 -1.271 H17 SO7 37 SO7 H18 H18 H 0 1 N N N 49.613 118.854 32.775 2.616 -0.619 -2.027 H18 SO7 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 SO7 O2 C11 DOUB N N 1 SO7 C11 N1 SING N N 2 SO7 C11 C9 SING N N 3 SO7 C13 N1 SING N N 4 SO7 C10 C9 SING N N 5 SO7 C10 C SING N N 6 SO7 N1 O3 SING N N 7 SO7 C9 C8 SING N N 8 SO7 C O DOUB N N 9 SO7 C N SING N N 10 SO7 C8 N SING N N 11 SO7 N C1 SING N N 12 SO7 O3 C12 SING N N 13 SO7 C1 C2 DOUB Y N 14 SO7 C1 C7 SING Y N 15 SO7 C2 C3 SING Y N 16 SO7 C7 C6 DOUB Y N 17 SO7 C3 C4 DOUB Y N 18 SO7 C6 C4 SING Y N 19 SO7 C4 O1 SING N N 20 SO7 C5 O1 SING N N 21 SO7 C5 H1 SING N N 22 SO7 C5 H2 SING N N 23 SO7 C5 H3 SING N N 24 SO7 C6 H4 SING N N 25 SO7 C7 H5 SING N N 26 SO7 C8 H6 SING N N 27 SO7 C8 H7 SING N N 28 SO7 C10 H8 SING N N 29 SO7 C10 H9 SING N N 30 SO7 C13 H10 SING N N 31 SO7 C13 H11 SING N N 32 SO7 C13 H12 SING N N 33 SO7 C12 H13 SING N N 34 SO7 C12 H14 SING N N 35 SO7 C12 H15 SING N N 36 SO7 C2 H16 SING N N 37 SO7 C3 H17 SING N N 38 SO7 C9 H18 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 SO7 InChI InChI 1.03 "InChI=1S/C14H18N2O4/c1-15(20-3)14(18)10-8-13(17)16(9-10)11-4-6-12(19-2)7-5-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1" SO7 InChIKey InChI 1.03 VWFLYBRQMJSRBM-JTQLQIEISA-N SO7 SMILES_CANONICAL CACTVS 3.385 "CON(C)C(=O)[C@@H]1CN(C(=O)C1)c2ccc(OC)cc2" SO7 SMILES CACTVS 3.385 "CON(C)C(=O)[CH]1CN(C(=O)C1)c2ccc(OC)cc2" SO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C(=O)[C@H]1CC(=O)N(C1)c2ccc(cc2)OC)OC" SO7 SMILES "OpenEye OEToolkits" 2.0.6 "CN(C(=O)C1CC(=O)N(C1)c2ccc(cc2)OC)OC" # _pdbx_chem_comp_identifier.comp_id SO7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SO7 "Create component" 2020-03-11 RCSB SO7 "Initial release" 2020-07-22 RCSB ##