data_45I # _chem_comp.id 45I _chem_comp.name "2-[(2-PHENYLETHYL)SULFAMOYL]-4-SULFAMOYLBENZOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-10 _chem_comp.pdbx_modified_date 2015-04-03 _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 384.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45I _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 5AMD _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 45I O18 O18 O 0 1 N N N -3.283 4.621 11.513 -0.085 -3.289 0.516 O18 45I 1 45I C17 C17 C 0 1 N N N -4.197 3.814 11.591 0.757 -2.835 1.264 C17 45I 2 45I O17 O17 O 0 1 N N N -4.936 3.566 10.554 1.090 -3.500 2.387 O17 45I 3 45I C10 C10 C 0 1 Y N N -4.602 3.145 12.846 1.421 -1.556 0.939 C10 45I 4 45I C9 C9 C 0 1 Y N N -4.331 1.796 13.008 2.288 -0.962 1.859 C9 45I 5 45I C8 C8 C 0 1 Y N N -4.727 1.105 14.170 2.905 0.232 1.550 C8 45I 6 45I C7 C7 C 0 1 Y N N -5.443 1.747 15.221 2.666 0.842 0.331 C7 45I 7 45I S1 S1 S 0 1 N N N -5.968 0.988 16.622 3.459 2.367 -0.057 S1 45I 8 45I O6 O6 O 0 1 N N N -7.372 1.283 16.791 3.792 2.973 1.184 O6 45I 9 45I N7 N7 N 0 1 N N N -5.765 -0.563 16.459 4.894 2.000 -0.798 N7 45I 10 45I O5 O5 O 0 1 N N N -5.139 1.414 17.683 2.651 3.001 -1.039 O5 45I 11 45I C12 C12 C 0 1 Y N N -5.744 3.111 15.045 1.809 0.259 -0.586 C12 45I 12 45I C11 C11 C 0 1 Y N N -5.382 3.838 13.892 1.190 -0.938 -0.291 C11 45I 13 45I S13 S13 S 0 1 N N N -5.710 5.436 13.773 0.105 -1.683 -1.463 S13 45I 14 45I O15 O15 O 0 1 N N N -6.053 5.962 15.045 0.011 -0.778 -2.555 O15 45I 15 45I O14 O14 O 0 1 N N N -6.474 5.903 12.635 0.532 -3.031 -1.605 O14 45I 16 45I N16 N16 N 0 1 N N N -4.329 6.149 13.411 -1.399 -1.739 -0.772 N16 45I 17 45I C19 C19 C 0 1 N N N -3.241 6.169 14.394 -2.106 -0.496 -0.454 C19 45I 18 45I C20 C20 C 0 1 N N N -1.902 6.541 13.765 -3.584 -0.801 -0.202 C20 45I 19 45I C21 C21 C 0 1 Y N N -1.825 8.010 13.483 -4.311 0.478 0.125 C21 45I 20 45I C26 C26 C 0 1 Y N N -1.340 8.876 14.462 -4.877 1.230 -0.887 C26 45I 21 45I C25 C25 C 0 1 Y N N -1.269 10.248 14.197 -5.544 2.403 -0.587 C25 45I 22 45I C24 C24 C 0 1 Y N N -1.661 10.744 12.947 -5.646 2.824 0.725 C24 45I 23 45I C23 C23 C 0 1 Y N N -2.151 9.867 11.967 -5.081 2.072 1.738 C23 45I 24 45I C22 C22 C 0 1 Y N N -2.221 8.499 12.234 -4.418 0.896 1.439 C22 45I 25 45I H17 H17 H 0 1 N N N -4.638 4.090 9.820 0.631 -4.335 2.555 H17 45I 26 45I H9 H9 H 0 1 N N N -3.806 1.264 12.228 2.474 -1.437 2.812 H9 45I 27 45I H8 H8 H 0 1 N N N -4.481 0.058 14.267 3.575 0.692 2.261 H8 45I 28 45I H12 H12 H 0 1 N N N -6.278 3.625 15.831 1.628 0.740 -1.535 H12 45I 29 45I H7A H7A H 0 1 N N N -6.074 -1.029 17.288 5.144 1.073 -0.938 H7A 45I 30 45I H7B H7B H 0 1 N N N -6.296 -0.888 15.676 5.484 2.711 -1.092 H7B 45I 31 45I H16 H16 H 0 1 N N N -3.973 5.694 12.594 -1.811 -2.595 -0.577 H16 45I 32 45I H191 H191 H 0 0 N N N -3.482 6.906 15.174 -1.670 -0.048 0.439 H191 45I 33 45I H192 H192 H 0 0 N N N -3.154 5.170 14.847 -2.015 0.197 -1.290 H192 45I 34 45I H201 H201 H 0 0 N N N -1.092 6.266 14.456 -4.020 -1.248 -1.094 H201 45I 35 45I H202 H202 H 0 0 N N N -1.783 5.988 12.822 -3.675 -1.494 0.634 H202 45I 36 45I H26 H26 H 0 1 N N N -1.021 8.490 15.419 -4.798 0.901 -1.913 H26 45I 37 45I H22 H22 H 0 1 N N N -2.581 7.818 11.477 -3.979 0.307 2.230 H22 45I 38 45I H25 H25 H 0 1 N N N -0.911 10.926 14.958 -5.986 2.990 -1.379 H25 45I 39 45I H24 H24 H 0 1 N N N -1.586 11.801 12.737 -6.167 3.740 0.960 H24 45I 40 45I H23 H23 H 0 1 N N N -2.473 10.249 11.010 -5.160 2.401 2.764 H23 45I 41 # 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 45I O18 C17 DOUB N N 1 45I C17 O17 SING N N 2 45I C17 C10 SING N N 3 45I C10 C9 SING Y N 4 45I C10 C11 DOUB Y N 5 45I C9 C8 DOUB Y N 6 45I C8 C7 SING Y N 7 45I C7 S1 SING N N 8 45I C7 C12 DOUB Y N 9 45I S1 O6 DOUB N N 10 45I S1 N7 SING N N 11 45I S1 O5 DOUB N N 12 45I C12 C11 SING Y N 13 45I C11 S13 SING N N 14 45I S13 O15 DOUB N N 15 45I S13 O14 DOUB N N 16 45I S13 N16 SING N N 17 45I N16 C19 SING N N 18 45I C19 C20 SING N N 19 45I C20 C21 SING N N 20 45I C21 C26 SING Y N 21 45I C21 C22 DOUB Y N 22 45I C26 C25 DOUB Y N 23 45I C25 C24 SING Y N 24 45I C24 C23 DOUB Y N 25 45I C23 C22 SING Y N 26 45I O17 H17 SING N N 27 45I C9 H9 SING N N 28 45I C8 H8 SING N N 29 45I C12 H12 SING N N 30 45I N7 H7A SING N N 31 45I N7 H7B SING N N 32 45I N16 H16 SING N N 33 45I C19 H191 SING N N 34 45I C19 H192 SING N N 35 45I C20 H201 SING N N 36 45I C20 H202 SING N N 37 45I C26 H26 SING N N 38 45I C22 H22 SING N N 39 45I C25 H25 SING N N 40 45I C24 H24 SING N N 41 45I C23 H23 SING N N 42 # 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 45I InChI InChI 1.03 "InChI=1S/C15H16N2O6S2/c16-24(20,21)12-6-7-13(15(18)19)14(10-12)25(22,23)17-9-8-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,18,19)(H2,16,20,21)" 45I InChIKey InChI 1.03 UPBRYTJLOYELEW-UHFFFAOYSA-N 45I SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(C(O)=O)c(c1)[S](=O)(=O)NCCc2ccccc2" 45I SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(C(O)=O)c(c1)[S](=O)(=O)NCCc2ccccc2" 45I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNS(=O)(=O)c2cc(ccc2C(=O)O)S(=O)(=O)N" 45I SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNS(=O)(=O)c2cc(ccc2C(=O)O)S(=O)(=O)N" # 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 45I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-phenylethylsulfamoyl)-4-sulfamoyl-benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 45I "Create component" 2015-03-10 EBI 45I "Initial release" 2015-04-08 RCSB #