data_M28 # _chem_comp.id M28 _chem_comp.name "3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms P-CARBOXYETHYLBENZENESULFONAMIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-27 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 229.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M28 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 M28 C1 C1 C 0 1 Y N N -17.285 -0.148 -19.504 1.800 -1.079 2.676 C1 M28 1 M28 C2 C2 C 0 1 Y N N -17.884 1.150 -19.659 0.764 -0.484 1.955 C2 M28 2 M28 C3 C3 C 0 1 Y N N -18.491 1.766 -18.553 0.807 -0.463 0.561 C3 M28 3 M28 C4 C4 C 0 1 Y N N -18.512 1.113 -17.298 1.885 -1.036 -0.112 C4 M28 4 M28 C5 C5 C 0 1 Y N N -17.894 -0.162 -17.197 2.921 -1.631 0.608 C5 M28 5 M28 C6 C6 C 0 1 Y N N -17.286 -0.799 -18.262 2.878 -1.652 2.002 C6 M28 6 M28 S S S 0 1 N N N -16.520 -0.961 -20.842 1.746 -1.105 4.421 S M28 7 M28 O1 O1 O 0 1 N N N -16.101 0.090 -21.732 3.109 -1.224 4.920 O1 M28 8 M28 O2 O2 O 0 1 N N N -17.498 -1.907 -21.358 0.903 -0.008 4.874 O2 M28 9 M28 N3 N3 N 0 1 N N N -15.284 -1.744 -20.210 0.926 -2.578 4.699 N3 M28 10 M28 C7 C7 C 0 1 N N N -19.142 1.717 -16.104 1.931 -1.014 -1.603 C7 M28 11 M28 C8 C8 C 0 1 N N N -18.147 1.497 -14.957 1.272 -2.233 -2.259 C8 M28 12 M28 C9 C9 C 0 1 N N N -18.360 2.025 -13.565 1.376 -2.180 -3.764 C9 M28 13 M28 O4 O4 O 0 1 N N N -19.064 3.040 -13.382 1.931 -1.278 -4.377 O4 M28 14 M28 O5 O5 O 0 1 N N N -17.801 1.465 -12.588 0.764 -3.226 -4.372 O5 M28 15 M28 H2 H2 H 0 1 N N N -17.867 1.647 -20.618 -0.081 -0.034 2.470 H2 M28 16 M28 H3 H3 H 0 1 N N N -18.943 2.741 -18.660 -0.005 0.003 0.008 H3 M28 17 M28 H5 H5 H 0 1 N N N -17.900 -0.659 -16.238 3.765 -2.081 0.092 H5 M28 18 M28 H6 H6 H 0 1 N N N -16.826 -1.769 -18.141 3.690 -2.119 2.554 H6 M28 19 M28 HN31 1HN3 H 0 0 N N N -14.596 -1.908 -20.917 1.466 -3.366 5.077 HN31 M28 20 M28 HN32 2HN3 H 0 0 N N N -14.883 -1.196 -19.476 -0.041 -2.534 5.043 HN32 M28 21 M28 H71 1H7 H 0 1 N N N -19.326 2.790 -16.261 1.463 -0.093 -1.991 H71 M28 22 M28 H72 2H7 H 0 1 N N N -20.119 1.261 -15.886 2.982 -0.964 -1.934 H72 M28 23 M28 H81 1H8 H 0 1 N N N -18.080 0.405 -14.842 1.774 -3.155 -1.939 H81 M28 24 M28 H82 2H8 H 0 1 N N N -17.282 2.088 -15.292 0.225 -2.343 -1.955 H82 M28 25 M28 HO5 HO5 H 0 1 N N N -18.013 1.934 -11.790 0.791 -3.219 -5.352 HO5 M28 26 # # 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 M28 C1 S SING N N 1 M28 C1 C2 DOUB Y N 2 M28 C1 C6 SING Y N 3 M28 C2 C3 SING Y N 4 M28 C2 H2 SING N N 5 M28 C3 C4 DOUB Y N 6 M28 C3 H3 SING N N 7 M28 C4 C5 SING Y N 8 M28 C4 C7 SING N N 9 M28 C5 C6 DOUB Y N 10 M28 C5 H5 SING N N 11 M28 C6 H6 SING N N 12 M28 S O1 DOUB N N 13 M28 S O2 DOUB N N 14 M28 S N3 SING N N 15 M28 N3 HN31 SING N N 16 M28 N3 HN32 SING N N 17 M28 C7 C8 SING N N 18 M28 C7 H71 SING N N 19 M28 C7 H72 SING N N 20 M28 C8 C9 SING N N 21 M28 C8 H81 SING N N 22 M28 C8 H82 SING N N 23 M28 C9 O4 DOUB N N 24 M28 C9 O5 SING N N 25 M28 O5 HO5 SING N N 26 # # 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 M28 SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(cc1)CCC(=O)O)N" M28 SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1ccc(CCC(O)=O)cc1" M28 SMILES CACTVS 3.341 "N[S](=O)(=O)c1ccc(CCC(O)=O)cc1" M28 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCC(=O)O)S(=O)(=O)N" M28 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCC(=O)O)S(=O)(=O)N" M28 InChI InChI 1.03 "InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)" M28 InChIKey InChI 1.03 JUEONDBIBADVGD-UHFFFAOYSA-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 M28 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-sulfamoylphenyl)propanoic acid" M28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-sulfamoylphenyl)propanoic 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 M28 "Create component" 2006-10-27 RCSB M28 "Modify descriptor" 2011-06-04 RCSB M28 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M28 _pdbx_chem_comp_synonyms.name P-CARBOXYETHYLBENZENESULFONAMIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##