data_IGF # _chem_comp.id IGF _chem_comp.name N,2,5-trimethyl-3-thiophenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-07 _chem_comp.pdbx_modified_date 2017-12-15 _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 205.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IGF _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 5MAZ _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 IGF C1 C1 C 0 1 N N N -6.010 49.998 -7.607 -2.142 -0.612 -2.138 C1 IGF 1 IGF N1 N1 N 0 1 N N N -5.533 51.090 -6.854 -2.358 0.173 -0.921 N1 IGF 2 IGF S1 S1 S 0 1 N N N -5.917 52.660 -7.299 -1.594 -0.253 0.485 S1 IGF 3 IGF O1 O1 O 0 1 N N N -5.111 53.414 -6.364 -1.969 0.716 1.455 O1 IGF 4 IGF O2 O2 O 0 1 N N N -7.338 52.955 -7.253 -1.813 -1.646 0.655 O2 IGF 5 IGF C2 C2 C 0 1 Y N N -5.396 52.808 -8.867 0.136 -0.049 0.221 C2 IGF 6 IGF C3 C3 C 0 1 Y N N -4.084 52.993 -9.170 0.692 1.142 -0.006 C3 IGF 7 IGF S2 S2 S 0 1 Y N N -3.796 53.163 -10.875 2.427 0.952 -0.221 S2 IGF 8 IGF C4 C4 C 0 1 Y N N -5.523 53.068 -11.123 2.296 -0.786 0.017 C4 IGF 9 IGF C5 C5 C 0 1 Y N N -6.251 52.868 -10.014 1.022 -1.112 0.240 C5 IGF 10 IGF C7 C6 C 0 1 N N N -6.041 53.146 -12.532 3.448 -1.757 -0.019 C7 IGF 11 IGF C6 C7 C 0 1 N N N -2.896 52.925 -8.207 -0.053 2.451 -0.069 C6 IGF 12 IGF H1 H1 H 0 1 N N N -5.653 49.059 -7.159 -1.101 -0.525 -2.448 H1 IGF 13 IGF H2 H2 H 0 1 N N N -7.110 50.008 -7.610 -2.376 -1.659 -1.942 H2 IGF 14 IGF H3 H3 H 0 1 N N N -5.640 50.075 -8.640 -2.790 -0.238 -2.931 H3 IGF 15 IGF H4 H4 H 0 1 N N N -5.872 50.965 -5.921 -2.948 0.943 -0.938 H4 IGF 16 IGF H5 H5 H 0 1 N N N -7.326 52.767 -9.990 0.705 -2.130 0.413 H5 IGF 17 IGF H6 H6 H 0 1 N N N -5.197 53.258 -13.228 4.374 -1.215 -0.215 H6 IGF 18 IGF H7 H7 H 0 1 N N N -6.594 52.225 -12.771 3.523 -2.268 0.940 H7 IGF 19 IGF H8 H8 H 0 1 N N N -6.712 54.012 -12.628 3.282 -2.489 -0.809 H8 IGF 20 IGF H9 H9 H 0 1 N N N -1.957 52.999 -8.776 -0.176 2.848 0.938 H9 IGF 21 IGF H10 H10 H 0 1 N N N -2.957 53.757 -7.490 0.511 3.161 -0.674 H10 IGF 22 IGF H11 H11 H 0 1 N N N -2.920 51.970 -7.662 -1.033 2.289 -0.518 H11 IGF 23 # 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 IGF C7 C4 SING N N 1 IGF C4 S2 SING Y N 2 IGF C4 C5 DOUB Y N 3 IGF S2 C3 SING Y N 4 IGF C5 C2 SING Y N 5 IGF C3 C2 DOUB Y N 6 IGF C3 C6 SING N N 7 IGF C2 S1 SING N N 8 IGF C1 N1 SING N N 9 IGF S1 O2 DOUB N N 10 IGF S1 N1 SING N N 11 IGF S1 O1 DOUB N N 12 IGF C1 H1 SING N N 13 IGF C1 H2 SING N N 14 IGF C1 H3 SING N N 15 IGF N1 H4 SING N N 16 IGF C5 H5 SING N N 17 IGF C7 H6 SING N N 18 IGF C7 H7 SING N N 19 IGF C7 H8 SING N N 20 IGF C6 H9 SING N N 21 IGF C6 H10 SING N N 22 IGF C6 H11 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 IGF InChI InChI 1.03 "InChI=1S/C7H11NO2S2/c1-5-4-7(6(2)11-5)12(9,10)8-3/h4,8H,1-3H3" IGF InChIKey InChI 1.03 MQZNMDAQVFXGMG-UHFFFAOYSA-N IGF SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)c1cc(C)sc1C" IGF SMILES CACTVS 3.385 "CN[S](=O)(=O)c1cc(C)sc1C" IGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(s1)C)S(=O)(=O)NC" IGF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(s1)C)S(=O)(=O)NC" # 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 IGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N},2,5-trimethylthiophene-3-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IGF "Create component" 2016-11-07 EBI IGF "Modify name" 2016-12-12 EBI IGF "Initial release" 2017-12-20 RCSB #