data_NO9 # _chem_comp.id NO9 _chem_comp.name "2,5-dimethyl-4-sulfamoyl-furan-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-19 _chem_comp.pdbx_modified_date 2020-02-14 _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 219.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NO9 _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 5ZGJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 NO9 O4 O1 O 0 1 N N N -17.410 -3.673 -22.833 -1.896 -1.976 1.119 O4 NO9 1 NO9 C5 C1 C 0 1 N N N -18.240 -4.390 -23.450 -1.622 -1.343 -0.039 C5 NO9 2 NO9 O5 O2 O 0 1 N N N -18.169 -4.506 -24.688 -1.792 -1.914 -1.098 O5 NO9 3 NO9 C2 C2 C 0 1 Y N N -19.234 -5.002 -22.621 -1.117 0.040 -0.021 C2 NO9 4 NO9 C4 C3 C 0 1 Y N N -19.433 -6.439 -22.349 -1.854 1.188 -0.047 C4 NO9 5 NO9 C7 C4 C 0 1 N N N -18.880 -7.698 -22.971 -3.358 1.270 -0.101 C7 NO9 6 NO9 O1 O3 O 0 1 Y N N -20.400 -6.582 -21.361 -1.015 2.228 -0.017 O1 NO9 7 NO9 C3 C5 C 0 1 Y N N -20.791 -5.313 -20.903 0.261 1.814 0.029 C3 NO9 8 NO9 C6 C6 C 0 1 N N N -21.845 -5.279 -19.817 1.470 2.712 0.073 C6 NO9 9 NO9 C1 C7 C 0 1 Y N N -20.012 -4.281 -21.606 0.288 0.472 0.037 C1 NO9 10 NO9 S S1 S 0 1 N N N -20.146 -2.593 -21.562 1.714 -0.560 0.099 S NO9 11 NO9 O2 O4 O 0 1 N N N -21.257 -2.278 -20.663 2.748 0.219 0.685 O2 NO9 12 NO9 O3 O5 O 0 1 N N N -20.500 -2.143 -22.888 1.285 -1.806 0.629 O3 NO9 13 NO9 N1 N1 N 0 1 N N N -18.852 -1.845 -20.942 2.177 -0.851 -1.464 N1 NO9 14 NO9 H1 H1 H 0 1 N N N -16.798 -3.292 -23.452 -2.226 -2.883 1.056 H1 NO9 15 NO9 H2 H2 H 0 1 N N N -19.361 -8.575 -22.514 -3.757 1.289 0.912 H2 NO9 16 NO9 H3 H3 H 0 1 N N N -19.081 -7.692 -24.052 -3.654 2.178 -0.626 H3 NO9 17 NO9 H4 H4 H 0 1 N N N -17.794 -7.745 -22.800 -3.750 0.400 -0.630 H4 NO9 18 NO9 H5 H5 H 0 1 N N N -22.140 -6.307 -19.559 1.149 3.754 0.061 H5 NO9 19 NO9 H6 H6 H 0 1 N N N -21.437 -4.780 -18.926 2.035 2.516 0.984 H6 NO9 20 NO9 H7 H7 H 0 1 N N N -22.725 -4.725 -20.177 2.100 2.516 -0.794 H7 NO9 21 NO9 H8 H8 H 0 1 N N N -18.665 -2.204 -20.028 3.112 -1.002 -1.673 H8 NO9 22 NO9 H9 H9 H 0 1 N N N -18.060 -2.006 -21.531 1.513 -0.870 -2.171 H9 NO9 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 NO9 O5 C5 DOUB N N 1 NO9 C5 O4 SING N N 2 NO9 C5 C2 SING N N 3 NO9 C7 C4 SING N N 4 NO9 O3 S DOUB N N 5 NO9 C2 C4 DOUB Y N 6 NO9 C2 C1 SING Y N 7 NO9 C4 O1 SING Y N 8 NO9 C1 S SING N N 9 NO9 C1 C3 DOUB Y N 10 NO9 S N1 SING N N 11 NO9 S O2 DOUB N N 12 NO9 O1 C3 SING Y N 13 NO9 C3 C6 SING N N 14 NO9 O4 H1 SING N N 15 NO9 C7 H2 SING N N 16 NO9 C7 H3 SING N N 17 NO9 C7 H4 SING N N 18 NO9 C6 H5 SING N N 19 NO9 C6 H6 SING N N 20 NO9 C6 H7 SING N N 21 NO9 N1 H8 SING N N 22 NO9 N1 H9 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 NO9 InChI InChI 1.03 "InChI=1S/C7H9NO5S/c1-3-5(7(9)10)6(4(2)13-3)14(8,11)12/h1-2H3,(H,9,10)(H2,8,11,12)" NO9 InChIKey InChI 1.03 YPWRJNLSEWKOGW-UHFFFAOYSA-N NO9 SMILES_CANONICAL CACTVS 3.385 "Cc1oc(C)c(c1C(O)=O)[S](N)(=O)=O" NO9 SMILES CACTVS 3.385 "Cc1oc(C)c(c1C(O)=O)[S](N)(=O)=O" NO9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(o1)C)S(=O)(=O)N)C(=O)O" NO9 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(o1)C)S(=O)(=O)N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id NO9 _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 "2,5-dimethyl-4-sulfamoyl-furan-3-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 NO9 "Create component" 2018-03-19 PDBJ NO9 "Initial release" 2020-02-19 RCSB ##