data_9Y8 # _chem_comp.id 9Y8 _chem_comp.name "3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F 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 2017-07-31 _chem_comp.pdbx_modified_date 2019-03-08 _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 329.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9Y8 _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 5OMG _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 9Y8 CAK C1 C 0 1 N N N -2.471 2.063 -20.421 -0.799 1.602 -1.041 CAK 9Y8 1 9Y8 NAP N1 N 0 1 N N N -3.054 1.106 -21.354 0.242 0.868 -0.318 NAP 9Y8 2 9Y8 CAO C2 C 0 1 Y N N -2.545 -0.152 -21.319 0.112 -0.502 -0.022 CAO 9Y8 3 9Y8 SAQ S1 S 0 1 N N N -3.252 1.650 -23.014 1.646 1.609 0.191 SAQ 9Y8 4 9Y8 OAL O1 O 0 1 N N N -3.428 3.132 -22.896 1.511 1.818 1.590 OAL 9Y8 5 9Y8 OAM O2 O 0 1 N N N -4.310 0.814 -23.613 1.910 2.656 -0.733 OAM 9Y8 6 9Y8 CAT C3 C 0 1 Y N N -1.798 1.212 -23.846 2.927 0.413 -0.020 CAT 9Y8 7 9Y8 CAU C4 C 0 1 Y N N -1.262 1.975 -24.889 4.234 0.809 -0.192 CAU 9Y8 8 9Y8 CAV C5 C 0 1 Y N N -0.109 1.548 -25.532 5.230 -0.140 -0.346 CAV 9Y8 9 9Y8 CAW C6 C 0 1 Y N N 0.505 0.366 -25.098 4.919 -1.488 -0.328 CAW 9Y8 10 9Y8 CAR C7 C 0 1 Y N N -0.057 -0.382 -24.048 3.612 -1.899 -0.161 CAR 9Y8 11 9Y8 CAS C8 C 0 1 Y N N -1.216 0.043 -23.414 2.603 -0.949 -0.012 CAS 9Y8 12 9Y8 CAN C9 C 0 1 Y N N -1.763 -0.648 -22.359 1.192 -1.355 0.133 CAN 9Y8 13 9Y8 NAH N2 N 0 1 Y N N -1.503 -1.855 -22.022 0.691 -2.589 0.422 NAH 9Y8 14 9Y8 NAI N3 N 0 1 Y N N -2.125 -2.232 -20.804 -0.708 -2.493 0.449 NAI 9Y8 15 9Y8 CAJ C10 C 0 1 Y N N -2.795 -1.147 -20.421 -1.056 -1.252 0.169 CAJ 9Y8 16 9Y8 CAG C11 C 0 1 Y N N -3.540 -1.118 -19.276 -2.445 -0.734 0.089 CAG 9Y8 17 9Y8 CAB C12 C 0 1 Y N N -3.108 -1.836 -18.172 -3.428 -1.470 -0.570 CAB 9Y8 18 9Y8 CAC C13 C 0 1 Y N N -3.812 -1.841 -16.990 -4.718 -0.985 -0.642 CAC 9Y8 19 9Y8 CAD C14 C 0 1 Y N N -5.010 -1.158 -16.919 -5.036 0.231 -0.060 CAD 9Y8 20 9Y8 FAA F1 F 0 1 N N N -5.641 -1.118 -15.860 -6.300 0.702 -0.132 FAA 9Y8 21 9Y8 CAE C15 C 0 1 Y N N -5.483 -0.455 -18.021 -4.062 0.965 0.597 CAE 9Y8 22 9Y8 CAF C16 C 0 1 Y N N -4.735 -0.457 -19.172 -2.771 0.486 0.678 CAF 9Y8 23 9Y8 H1 H1 H 0 1 N N N -2.248 3.002 -20.949 -1.455 2.101 -0.326 H1 9Y8 24 9Y8 H2 H2 H 0 1 N N N -3.183 2.261 -19.606 -0.336 2.346 -1.689 H2 9Y8 25 9Y8 H3 H3 H 0 1 N N N -1.542 1.648 -20.003 -1.382 0.907 -1.645 H3 9Y8 26 9Y8 H4 H4 H 0 1 N N N -1.744 2.893 -25.192 4.482 1.860 -0.207 H4 9Y8 27 9Y8 H5 H5 H 0 1 N N N 0.307 2.116 -26.351 6.254 0.173 -0.482 H5 9Y8 28 9Y8 H6 H6 H 0 1 N N N 1.414 0.027 -25.572 5.703 -2.222 -0.445 H6 9Y8 29 9Y8 H7 H7 H 0 1 N N N 0.419 -1.298 -23.731 3.371 -2.951 -0.148 H7 9Y8 30 9Y8 H8 H8 H 0 1 N N N -0.923 -2.467 -22.560 1.211 -3.392 0.582 H8 9Y8 31 9Y8 H9 H9 H 0 1 N N N -2.194 -2.407 -18.242 -3.180 -2.418 -1.025 H9 9Y8 32 9Y8 H10 H10 H 0 1 N N N -3.433 -2.372 -16.129 -5.480 -1.555 -1.153 H10 9Y8 33 9Y8 H11 H11 H 0 1 N N N -6.419 0.081 -17.973 -4.315 1.913 1.050 H11 9Y8 34 9Y8 H12 H12 H 0 1 N N N -5.104 0.085 -20.030 -2.013 1.057 1.194 H12 9Y8 35 # # 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 9Y8 CAV CAW DOUB Y N 1 9Y8 CAV CAU SING Y N 2 9Y8 CAW CAR SING Y N 3 9Y8 CAU CAT DOUB Y N 4 9Y8 CAR CAS DOUB Y N 5 9Y8 CAT CAS SING Y N 6 9Y8 CAT SAQ SING N N 7 9Y8 OAM SAQ DOUB N N 8 9Y8 CAS CAN SING N N 9 9Y8 SAQ OAL DOUB N N 10 9Y8 SAQ NAP SING N N 11 9Y8 CAN NAH SING Y N 12 9Y8 CAN CAO DOUB Y N 13 9Y8 NAH NAI SING Y N 14 9Y8 NAP CAO SING N N 15 9Y8 NAP CAK SING N N 16 9Y8 CAO CAJ SING Y N 17 9Y8 NAI CAJ DOUB Y N 18 9Y8 CAJ CAG SING N N 19 9Y8 CAG CAF DOUB Y N 20 9Y8 CAG CAB SING Y N 21 9Y8 CAF CAE SING Y N 22 9Y8 CAB CAC DOUB Y N 23 9Y8 CAE CAD DOUB Y N 24 9Y8 CAC CAD SING Y N 25 9Y8 CAD FAA SING N N 26 9Y8 CAK H1 SING N N 27 9Y8 CAK H2 SING N N 28 9Y8 CAK H3 SING N N 29 9Y8 CAU H4 SING N N 30 9Y8 CAV H5 SING N N 31 9Y8 CAW H6 SING N N 32 9Y8 CAR H7 SING N N 33 9Y8 NAH H8 SING N N 34 9Y8 CAB H9 SING N N 35 9Y8 CAC H10 SING N N 36 9Y8 CAE H11 SING N N 37 9Y8 CAF H12 SING N N 38 # # 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 9Y8 InChI InChI 1.03 "InChI=1S/C16H12FN3O2S/c1-20-16-14(10-6-8-11(17)9-7-10)18-19-15(16)12-4-2-3-5-13(12)23(20,21)22/h2-9H,1H3,(H,18,19)" 9Y8 InChIKey InChI 1.03 OSQLSVPHQBUWFI-UHFFFAOYSA-N 9Y8 SMILES_CANONICAL CACTVS 3.385 "CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(=O)=O" 9Y8 SMILES CACTVS 3.385 "CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(=O)=O" 9Y8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2c([nH]nc2c3ccc(cc3)F)-c4ccccc4S1(=O)=O" 9Y8 SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2c([nH]nc2c3ccc(cc3)F)-c4ccccc4S1(=O)=O" # _pdbx_chem_comp_identifier.comp_id 9Y8 _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 "3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-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 9Y8 "Create component" 2017-07-31 EBI 9Y8 "Initial release" 2019-03-13 RCSB ##