data_1MU # _chem_comp.id 1MU _chem_comp.name "3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-02 _chem_comp.pdbx_modified_date 2014-04-25 _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 355.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1MU _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 4JXV _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 1MU CAI CAI C 0 1 Y N N 23.407 6.161 10.488 -3.388 1.536 0.148 CAI 1MU 1 1MU CAK CAK C 0 1 Y N N 23.275 5.992 9.120 -4.610 0.990 0.482 CAK 1MU 2 1MU CAT CAT C 0 1 Y N N 22.713 4.814 8.625 -5.004 -0.228 -0.076 CAT 1MU 3 1MU CAQ CAQ C 0 1 N N N 22.573 4.524 7.118 -6.312 -0.817 0.277 CAQ 1MU 4 1MU OAE OAE O 0 1 N N N 21.444 4.173 6.722 -6.688 -1.993 -0.263 OAE 1MU 5 1MU OAA OAA O 0 1 N N N 23.566 4.594 6.377 -7.047 -0.242 1.054 OAA 1MU 6 1MU CAL CAL C 0 1 Y N N 22.277 3.833 9.510 -4.156 -0.886 -0.969 CAL 1MU 7 1MU CAJ CAJ C 0 1 Y N N 22.394 4.012 10.870 -2.936 -0.329 -1.294 CAJ 1MU 8 1MU CAS CAS C 0 1 Y N N 22.946 5.171 11.351 -2.553 0.878 -0.738 CAS 1MU 9 1MU CAN CAN C 0 1 N N N 23.055 5.310 12.851 -1.222 1.483 -1.103 CAN 1MU 10 1MU CAM CAM C 0 1 N N N 24.189 4.359 13.245 -0.152 0.990 -0.126 CAM 1MU 11 1MU NAO NAO N 0 1 N N N 24.676 4.724 14.561 1.142 1.578 -0.481 NAO 1MU 12 1MU SAW SAW S 0 1 N N N 25.925 5.710 14.413 2.390 1.551 0.607 SAW 1MU 13 1MU OAC OAC O 0 1 N N N 25.797 6.529 13.161 3.500 2.157 -0.041 OAC 1MU 14 1MU OAD OAD O 0 1 N N N 27.186 4.908 14.391 1.859 2.019 1.839 OAD 1MU 15 1MU CAU CAU C 0 1 Y N N 25.829 6.734 15.804 2.823 -0.138 0.861 CAU 1MU 16 1MU CAH CAH C 0 1 Y N N 25.804 8.071 15.661 2.689 -0.779 2.069 CAH 1MU 17 1MU CAG CAG C 0 1 Y N N 25.721 8.760 16.807 3.069 -2.062 2.076 CAG 1MU 18 1MU SAP SAP S 0 1 Y N N 25.647 7.644 18.089 3.625 -2.543 0.537 SAP 1MU 19 1MU CAV CAV C 0 1 Y N N 25.740 6.303 17.133 3.322 -0.943 -0.126 CAV 1MU 20 1MU CAR CAR C 0 1 N N N 25.693 4.915 17.726 3.565 -0.537 -1.511 CAR 1MU 21 1MU OAF OAF O 0 1 N N N 25.552 4.853 18.973 4.169 -1.387 -2.367 OAF 1MU 22 1MU OAB OAB O 0 1 N N N 25.743 3.953 16.952 3.223 0.566 -1.891 OAB 1MU 23 1MU H1 H1 H 0 1 N N N 23.865 7.056 10.883 -3.084 2.480 0.575 H1 1MU 24 1MU H2 H2 H 0 1 N N N 23.604 6.765 8.442 -5.261 1.504 1.174 H2 1MU 25 1MU H3 H3 H 0 1 N N N 21.480 3.978 5.793 -7.552 -2.339 -0.002 H3 1MU 26 1MU H4 H4 H 0 1 N N N 21.842 2.922 9.126 -4.454 -1.828 -1.404 H4 1MU 27 1MU H5 H5 H 0 1 N N N 22.054 3.246 11.552 -2.280 -0.837 -1.985 H5 1MU 28 1MU H6 H6 H 0 1 N N N 23.302 6.345 13.128 -0.953 1.184 -2.117 H6 1MU 29 1MU H7 H7 H 0 1 N N N 22.114 5.015 13.338 -1.289 2.569 -1.051 H7 1MU 30 1MU H8 H8 H 0 1 N N N 23.813 3.325 13.264 -0.421 1.289 0.887 H8 1MU 31 1MU H9 H9 H 0 1 N N N 25.007 4.438 12.514 -0.084 -0.096 -0.179 H9 1MU 32 1MU H10 H10 H 0 1 N N N 23.948 5.183 15.070 1.267 1.984 -1.354 H10 1MU 33 1MU H11 H11 H 0 1 N N N 25.848 8.553 14.695 2.306 -0.283 2.948 H11 1MU 34 1MU H12 H12 H 0 1 N N N 25.704 9.836 16.901 3.029 -2.707 2.942 H12 1MU 35 1MU H13 H13 H 0 1 N N N 25.488 3.944 19.240 4.309 -1.075 -3.271 H13 1MU 36 # 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 1MU OAA CAQ DOUB N N 1 1MU OAE CAQ SING N N 2 1MU CAQ CAT SING N N 3 1MU CAT CAK DOUB Y N 4 1MU CAT CAL SING Y N 5 1MU CAK CAI SING Y N 6 1MU CAL CAJ DOUB Y N 7 1MU CAI CAS DOUB Y N 8 1MU CAJ CAS SING Y N 9 1MU CAS CAN SING N N 10 1MU CAN CAM SING N N 11 1MU OAC SAW DOUB N N 12 1MU CAM NAO SING N N 13 1MU OAD SAW DOUB N N 14 1MU SAW NAO SING N N 15 1MU SAW CAU SING N N 16 1MU CAH CAU SING Y N 17 1MU CAH CAG DOUB Y N 18 1MU CAU CAV DOUB Y N 19 1MU CAG SAP SING Y N 20 1MU OAB CAR DOUB N N 21 1MU CAV CAR SING N N 22 1MU CAV SAP SING Y N 23 1MU CAR OAF SING N N 24 1MU CAI H1 SING N N 25 1MU CAK H2 SING N N 26 1MU OAE H3 SING N N 27 1MU CAL H4 SING N N 28 1MU CAJ H5 SING N N 29 1MU CAN H6 SING N N 30 1MU CAN H7 SING N N 31 1MU CAM H8 SING N N 32 1MU CAM H9 SING N N 33 1MU NAO H10 SING N N 34 1MU CAH H11 SING N N 35 1MU CAG H12 SING N N 36 1MU OAF H13 SING N N 37 # 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 1MU SMILES ACDLabs 12.01 "O=S(=O)(c1c(scc1)C(=O)O)NCCc2ccc(C(=O)O)cc2" 1MU InChI InChI 1.03 "InChI=1S/C14H13NO6S2/c16-13(17)10-3-1-9(2-4-10)5-7-15-23(20,21)11-6-8-22-12(11)14(18)19/h1-4,6,8,15H,5,7H2,(H,16,17)(H,18,19)" 1MU InChIKey InChI 1.03 BTTJFJNWZFKJAU-UHFFFAOYSA-N 1MU SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(CCN[S](=O)(=O)c2ccsc2C(O)=O)cc1" 1MU SMILES CACTVS 3.370 "OC(=O)c1ccc(CCN[S](=O)(=O)c2ccsc2C(O)=O)cc1" 1MU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O" 1MU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O" # 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 1MU "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid" 1MU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2-(4-carboxyphenyl)ethylsulfamoyl]thiophene-2-carboxylic 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 1MU "Create component" 2013-04-02 RCSB 1MU "Initial release" 2014-04-30 RCSB #