data_5PX # _chem_comp.id 5PX _chem_comp.name "4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BPAM-521 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 240.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PX _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 5ELV _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 5PX C1 C1 C 0 1 Y N N -22.233 43.487 -3.325 0.638 1.872 0.066 C1 5PX 1 5PX C2 C2 C 0 1 Y N N -21.484 44.658 -3.103 -0.433 2.739 0.094 C2 5PX 2 5PX C3 C3 C 0 1 Y N N -21.471 45.631 -4.105 -1.730 2.250 0.045 C3 5PX 3 5PX C4 C4 C 0 1 Y N N -22.165 45.430 -5.297 -1.942 0.881 -0.020 C4 5PX 4 5PX C5 C5 C 0 1 Y N N -22.898 44.242 -5.492 -0.869 0.015 -0.036 C5 5PX 5 5PX N1 N1 N 0 1 N N N -24.120 42.382 -7.030 0.362 -2.391 -0.233 N1 5PX 6 5PX C6 C6 C 0 1 N N N -24.652 41.902 -5.771 1.437 -1.666 0.476 C6 5PX 7 5PX N2 N2 N 0 1 N N N -23.683 42.053 -4.687 1.558 -0.323 -0.083 N2 5PX 8 5PX C7 C7 C 0 1 Y N N -22.953 43.240 -4.518 0.433 0.491 -0.018 C7 5PX 9 5PX O1 O1 O 0 1 N N N -20.754 46.786 -3.949 -2.786 3.108 0.062 O1 5PX 10 5PX S1 S1 S 0 1 N N N -23.789 44.019 -6.989 -1.162 -1.730 -0.054 S1 5PX 11 5PX O2 O2 O 0 1 N N N -25.041 44.723 -6.806 -1.617 -2.086 1.245 O2 5PX 12 5PX O3 O3 O 0 1 N N N -22.968 44.316 -8.137 -1.880 -2.017 -1.246 O3 5PX 13 5PX C8 C8 C 0 1 N N N -23.708 41.032 -3.633 2.738 0.367 0.456 C8 5PX 14 5PX C9 C9 C 0 1 N N N -22.473 40.198 -3.351 3.372 1.461 -0.405 C9 5PX 15 5PX C10 C10 C 0 1 N N N -23.663 39.577 -4.015 4.080 0.116 -0.233 C10 5PX 16 5PX H1 H1 H 0 1 N N N -22.260 42.740 -2.546 1.644 2.262 0.105 H1 5PX 17 5PX H2 H2 H 0 1 N N N -20.935 44.800 -2.184 -0.261 3.803 0.154 H2 5PX 18 5PX H3 H3 H 0 1 N N N -22.141 46.184 -6.070 -2.949 0.493 -0.058 H3 5PX 19 5PX H4 H4 H 0 1 N N N -24.790 42.206 -7.751 0.528 -3.188 -0.761 H4 5PX 20 5PX H5 H5 H 0 1 N N N -25.557 42.476 -5.524 1.194 -1.602 1.537 H5 5PX 21 5PX H6 H6 H 0 1 N N N -24.909 40.838 -5.874 2.380 -2.198 0.350 H6 5PX 22 5PX H7 H7 H 0 1 N N N -20.336 46.787 -3.096 -3.073 3.395 -0.816 H7 5PX 23 5PX H8 H8 H 0 1 N N N -24.322 41.266 -2.751 2.745 0.510 1.537 H8 5PX 24 5PX H9 H9 H 0 1 N N N -22.217 39.927 -2.316 2.914 1.668 -1.373 H9 5PX 25 5PX H10 H10 H 0 1 N N N -21.550 40.370 -3.925 3.797 2.323 0.108 H10 5PX 26 5PX H11 H11 H 0 1 N N N -24.278 38.847 -3.467 4.971 0.093 0.394 H11 5PX 27 5PX H12 H12 H 0 1 N N N -23.611 39.290 -5.076 4.089 -0.562 -1.087 H12 5PX 28 # # 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 5PX O3 S1 DOUB N N 1 5PX N1 S1 SING N N 2 5PX N1 C6 SING N N 3 5PX S1 O2 DOUB N N 4 5PX S1 C5 SING N N 5 5PX C6 N2 SING N N 6 5PX C5 C4 DOUB Y N 7 5PX C5 C7 SING Y N 8 5PX C4 C3 SING Y N 9 5PX N2 C7 SING N N 10 5PX N2 C8 SING N N 11 5PX C7 C1 DOUB Y N 12 5PX C3 O1 SING N N 13 5PX C3 C2 DOUB Y N 14 5PX C10 C8 SING N N 15 5PX C10 C9 SING N N 16 5PX C8 C9 SING N N 17 5PX C1 C2 SING Y N 18 5PX C1 H1 SING N N 19 5PX C2 H2 SING N N 20 5PX C4 H3 SING N N 21 5PX N1 H4 SING N N 22 5PX C6 H5 SING N N 23 5PX C6 H6 SING N N 24 5PX O1 H7 SING N N 25 5PX C8 H8 SING N N 26 5PX C9 H9 SING N N 27 5PX C9 H10 SING N N 28 5PX C10 H11 SING N N 29 5PX C10 H12 SING N N 30 # # 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 5PX InChI InChI 1.03 "InChI=1S/C10H12N2O3S/c13-8-3-4-9-10(5-8)16(14,15)11-6-12(9)7-1-2-7/h3-5,7,11,13H,1-2,6H2" 5PX InChIKey InChI 1.03 OMEAYSCNDLQLNC-UHFFFAOYSA-N 5PX SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3" 5PX SMILES CACTVS 3.385 "Oc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3" 5PX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)S(=O)(=O)NCN2C3CC3" 5PX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)S(=O)(=O)NCN2C3CC3" # _pdbx_chem_comp_identifier.comp_id 5PX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "4-cyclopropyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-7-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5PX "Create component" 2015-11-05 EBI 5PX "Modify name" 2015-12-14 EBI 5PX "Initial release" 2016-05-04 RCSB 5PX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5PX _pdbx_chem_comp_synonyms.name BPAM-521 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##