data_0O7 # _chem_comp.id 0O7 _chem_comp.name "8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-29 _chem_comp.pdbx_modified_date 2012-08-17 _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 339.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0O7 _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 4EBV _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 0O7 C1 C1 C 0 1 N N N -8.052 9.402 -19.402 7.516 0.573 1.266 C1 0O7 1 0O7 C2 C2 C 0 1 N N N -8.955 9.547 -18.190 7.020 0.453 -0.176 C2 0O7 2 0O7 C3 C3 C 0 1 Y N N -9.341 8.157 -17.699 5.538 0.180 -0.177 C3 0O7 3 0O7 C4 C4 C 0 1 Y N N -10.315 7.458 -18.395 5.078 -1.125 -0.149 C4 0O7 4 0O7 C5 C5 C 0 1 Y N N -10.739 6.191 -18.005 3.721 -1.380 -0.150 C5 0O7 5 0O7 C6 C6 C 0 1 Y N N -10.184 5.611 -16.854 2.815 -0.322 -0.179 C6 0O7 6 0O7 C7 C7 C 0 1 Y N N -9.176 6.319 -16.159 3.285 0.990 -0.208 C7 0O7 7 0O7 C8 C8 C 0 1 Y N N -8.750 7.594 -16.557 4.643 1.234 -0.201 C8 0O7 8 0O7 C9 C9 C 0 1 Y N N -10.577 4.233 -16.391 1.356 -0.591 -0.181 C9 0O7 9 0O7 C10 C10 C 0 1 Y N N -10.810 3.213 -17.325 0.886 -1.904 -0.147 C10 0O7 10 0O7 C11 C11 C 0 1 Y N N -11.102 1.904 -16.955 -0.467 -2.155 -0.155 C11 0O7 11 0O7 C12 C12 C 0 1 Y N N -11.218 1.584 -15.594 -1.387 -1.107 -0.191 C12 0O7 12 0O7 N13 N13 N 0 1 N N N -11.486 0.245 -15.280 -2.744 -1.441 -0.219 N13 0O7 13 0O7 C14 C14 C 0 1 N N N -11.209 -0.829 -16.240 -3.180 -2.691 -0.847 C14 0O7 14 0O7 S15 S15 S 0 1 N N N -12.180 -0.137 -13.807 -3.866 -0.414 0.465 S15 0O7 15 0O7 O16 O16 O 0 1 N N N -13.560 0.110 -14.084 -5.077 -0.578 -0.261 O16 0O7 16 0O7 O17 O17 O 0 1 N N N -11.780 -1.424 -13.393 -3.765 -0.568 1.874 O17 0O7 17 0O7 C18 C18 C 0 1 Y N N -11.602 1.079 -12.689 -3.240 1.192 0.074 C18 0O7 18 0O7 C19 C19 C 0 1 Y N N -11.541 1.082 -11.350 -3.840 2.375 -0.005 C19 0O7 19 0O7 N20 N20 N 0 1 Y N N -11.045 2.287 -11.014 -2.897 3.289 -0.347 N20 0O7 20 0O7 N22 N22 N 0 1 Y N N -10.764 3.048 -12.158 -1.666 2.623 -0.481 N22 0O7 21 0O7 C23 C23 C 0 1 Y N N -11.113 2.310 -13.179 -1.858 1.360 -0.228 C23 0O7 22 0O7 C24 C24 C 0 1 Y N N -11.013 2.610 -14.627 -0.917 0.213 -0.215 C24 0O7 23 0O7 C25 C25 C 0 1 Y N N -10.678 3.914 -15.017 0.452 0.465 -0.210 C25 0O7 24 0O7 H1 H1 H 0 1 N N N -7.765 10.399 -19.768 6.995 1.391 1.762 H1 0O7 25 0O7 H2 H2 H 0 1 N N N -7.149 8.841 -19.121 7.317 -0.359 1.797 H2 0O7 26 0O7 H3 H3 H 0 1 N N N -8.588 8.861 -20.196 8.588 0.770 1.267 H3 0O7 27 0O7 H4 H4 H 0 1 N N N -8.421 10.086 -17.393 7.218 1.384 -0.707 H4 0O7 28 0O7 H5 H5 H 0 1 N N N -9.861 10.106 -18.468 7.541 -0.366 -0.673 H5 0O7 29 0O7 H6 H6 H 0 1 N N N -10.759 7.911 -19.269 5.781 -1.944 -0.126 H6 0O7 30 0O7 H7 H7 H 0 1 N N N -11.484 5.662 -18.580 3.363 -2.399 -0.128 H7 0O7 31 0O7 H8 H8 H 0 1 N N N -8.719 5.862 -15.293 2.587 1.814 -0.231 H8 0O7 32 0O7 H9 H9 H 0 1 N N N -7.991 8.126 -16.003 5.008 2.250 -0.219 H9 0O7 33 0O7 H10 H10 H 0 1 N N N -10.761 3.454 -18.377 1.586 -2.726 -0.114 H10 0O7 34 0O7 H11 H11 H 0 1 N N N -11.238 1.142 -17.708 -0.821 -3.175 -0.133 H11 0O7 35 0O7 H12 H12 H 0 1 N N N -11.523 -1.793 -15.813 -3.186 -3.488 -0.104 H12 0O7 36 0O7 H13 H13 H 0 1 N N N -11.765 -0.641 -17.170 -4.184 -2.564 -1.252 H13 0O7 37 0O7 H14 H14 H 0 1 N N N -10.131 -0.858 -16.457 -2.493 -2.951 -1.653 H14 0O7 38 0O7 H15 H15 H 0 1 N N N -11.829 0.285 -10.681 -4.887 2.572 0.171 H15 0O7 39 0O7 H16 H16 H 0 1 N N N -10.897 2.598 -10.075 -3.047 4.238 -0.477 H16 0O7 40 0O7 H17 H17 H 0 1 N N N -10.498 4.673 -14.270 0.812 1.482 -0.234 H17 0O7 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 0O7 C1 C2 SING N N 1 0O7 C4 C5 DOUB Y N 2 0O7 C4 C3 SING Y N 3 0O7 C2 C3 SING N N 4 0O7 C5 C6 SING Y N 5 0O7 C3 C8 DOUB Y N 6 0O7 C10 C11 DOUB Y N 7 0O7 C10 C9 SING Y N 8 0O7 C11 C12 SING Y N 9 0O7 C6 C9 SING N N 10 0O7 C6 C7 DOUB Y N 11 0O7 C8 C7 SING Y N 12 0O7 C9 C25 DOUB Y N 13 0O7 C14 N13 SING N N 14 0O7 C12 N13 SING N N 15 0O7 C12 C24 DOUB Y N 16 0O7 N13 S15 SING N N 17 0O7 C25 C24 SING Y N 18 0O7 C24 C23 SING N N 19 0O7 O16 S15 DOUB N N 20 0O7 S15 O17 DOUB N N 21 0O7 S15 C18 SING N N 22 0O7 C23 C18 SING Y N 23 0O7 C23 N22 DOUB Y N 24 0O7 C18 C19 DOUB Y N 25 0O7 N22 N20 SING Y N 26 0O7 C19 N20 SING Y N 27 0O7 C1 H1 SING N N 28 0O7 C1 H2 SING N N 29 0O7 C1 H3 SING N N 30 0O7 C2 H4 SING N N 31 0O7 C2 H5 SING N N 32 0O7 C4 H6 SING N N 33 0O7 C5 H7 SING N N 34 0O7 C7 H8 SING N N 35 0O7 C8 H9 SING N N 36 0O7 C10 H10 SING N N 37 0O7 C11 H11 SING N N 38 0O7 C14 H12 SING N N 39 0O7 C14 H13 SING N N 40 0O7 C14 H14 SING N N 41 0O7 C19 H15 SING N N 42 0O7 N20 H16 SING N N 43 0O7 C25 H17 SING N N 44 # 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 0O7 SMILES ACDLabs 12.01 "O=S2(=O)c1cnnc1c4c(N2C)ccc(c3ccc(cc3)CC)c4" 0O7 InChI InChI 1.03 "InChI=1S/C18H17N3O2S/c1-3-12-4-6-13(7-5-12)14-8-9-16-15(10-14)18-17(11-19-20-18)24(22,23)21(16)2/h4-11H,3H2,1-2H3,(H,19,20)" 0O7 InChIKey InChI 1.03 ISXAVIPPPMJTPN-UHFFFAOYSA-N 0O7 SMILES_CANONICAL CACTVS 3.370 "CCc1ccc(cc1)c2ccc3N(C)[S](=O)(=O)c4c[nH]nc4c3c2" 0O7 SMILES CACTVS 3.370 "CCc1ccc(cc1)c2ccc3N(C)[S](=O)(=O)c4c[nH]nc4c3c2" 0O7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1ccc(cc1)c2ccc3c(c2)-c4c(c[nH]n4)S(=O)(=O)N3C" 0O7 SMILES "OpenEye OEToolkits" 1.7.6 "CCc1ccc(cc1)c2ccc3c(c2)-c4c(c[nH]n4)S(=O)(=O)N3C" # 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 0O7 "SYSTEMATIC NAME" ACDLabs 12.01 "8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide" 0O7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-(4-ethylphenyl)-5-methyl-2H-pyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0O7 "Create component" 2012-03-29 RCSB #