data_0SK # _chem_comp.id 0SK _chem_comp.name "8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F3 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-23 _chem_comp.pdbx_modified_date 2012-08-31 _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 417.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SK _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 4F4Q _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 0SK NBE NBE N 0 1 N N N -12.603 -7.816 35.431 2.495 2.926 -0.112 NBE 0SK 1 0SK OAE OAE O 0 1 N N N -11.426 -8.279 34.615 3.515 3.904 -0.024 OAE 0SK 2 0SK CAX CAX C 0 1 Y N N -13.128 -6.585 35.220 2.822 1.567 -0.058 CAX 0SK 3 0SK CBB CBB C 0 1 Y N N -12.268 -5.498 34.927 1.837 0.604 -0.143 CBB 0SK 4 0SK SAV SAV S 0 1 N N N -10.487 -5.751 34.852 0.113 0.986 -0.316 SAV 0SK 5 0SK CAJ CAJ C 0 1 Y N N -14.510 -6.394 35.269 4.145 1.163 0.075 CAJ 0SK 6 0SK CAW CAW C 0 1 Y N N -15.056 -5.132 35.045 4.456 -0.187 0.126 CAW 0SK 7 0SK CBG CBG C 0 1 N N N -16.436 -4.928 35.106 5.896 -0.608 0.271 CBG 0SK 8 0SK FAG FAG F 0 1 N N N -16.725 -4.178 36.175 6.266 -1.389 -0.828 FAG 0SK 9 0SK FAH FAH F 0 1 N N N -17.072 -6.097 35.213 6.710 0.528 0.331 FAH 0SK 10 0SK FAF FAF F 0 1 N N N -16.855 -4.297 33.994 6.048 -1.353 1.445 FAF 0SK 11 0SK CAK CAK C 0 1 Y N N -14.212 -4.062 34.766 3.477 -1.151 0.048 CAK 0SK 12 0SK CBA CBA C 0 1 Y N N -12.826 -4.221 34.701 2.137 -0.774 -0.098 CBA 0SK 13 0SK CAZ CAZ C 0 1 N N N -12.077 -3.071 34.411 1.063 -1.761 -0.186 CAZ 0SK 14 0SK OAD OAD O 0 1 N N N -12.644 -1.993 34.226 1.423 -2.925 -0.122 OAD 0SK 15 0SK NAR NAR N 0 1 N N N -10.684 -3.047 34.309 -0.231 -1.586 -0.323 NAR 0SK 16 0SK CAY CAY C 0 1 N N N -9.831 -4.139 34.475 -0.885 -0.432 -0.397 CAY 0SK 17 0SK NBF NBF N 0 1 N N N -8.498 -3.945 34.347 -2.244 -0.366 -0.540 NBF 0SK 18 0SK CAM CAM C 0 1 N N N -7.546 -5.091 34.509 -3.048 -1.593 -0.619 CAM 0SK 19 0SK CAO CAO C 0 1 N N N -6.245 -4.702 35.224 -4.153 -1.528 0.441 CAO 0SK 20 0SK CAL CAL C 0 1 N N N -7.978 -2.578 34.022 -2.926 0.933 -0.612 CAL 0SK 21 0SK CAN CAN C 0 1 N N N -6.703 -2.239 34.812 -4.032 0.969 0.449 CAN 0SK 22 0SK CBH CBH C 0 1 N N N -5.665 -3.375 34.681 -4.951 -0.235 0.261 CBH 0SK 23 0SK OAT OAT O 0 1 N N N -5.263 -3.529 33.291 -6.009 -0.188 1.225 OAT 0SK 24 0SK OAS OAS O 0 1 N N N -4.465 -3.027 35.439 -5.521 -0.198 -1.058 OAS 0SK 25 0SK CAP CAP C 0 1 N N N -3.385 -2.876 34.484 -6.808 0.443 -0.886 CAP 0SK 26 0SK CBD CBD C 0 1 N N S -3.835 -3.689 33.284 -7.250 -0.104 0.494 CBD 0SK 27 0SK CAA CAA C 0 1 N N N -3.264 -3.090 31.992 -8.215 0.868 1.177 CAA 0SK 28 0SK H1 H1 H 0 1 N N N -13.339 -8.475 35.276 1.568 3.198 -0.205 H1 0SK 29 0SK H2 H2 H 0 1 N N N -11.180 -9.157 34.883 3.192 4.814 -0.066 H2 0SK 30 0SK H3 H3 H 0 1 N N N -15.160 -7.230 35.482 4.931 1.901 0.139 H3 0SK 31 0SK H4 H4 H 0 1 N N N -14.639 -3.085 34.596 3.742 -2.197 0.090 H4 0SK 32 0SK H5 H5 H 0 1 N N N -8.044 -5.879 35.094 -3.497 -1.673 -1.610 H5 0SK 33 0SK H6 H6 H 0 1 N N N -7.294 -5.479 33.511 -2.413 -2.459 -0.433 H6 0SK 34 0SK H7 H7 H 0 1 N N N -6.450 -4.588 36.299 -4.817 -2.385 0.327 H7 0SK 35 0SK H8 H8 H 0 1 N N N -5.504 -5.501 35.075 -3.705 -1.544 1.434 H8 0SK 36 0SK H9 H9 H 0 1 N N N -7.751 -2.532 32.947 -2.211 1.733 -0.421 H9 0SK 37 0SK H10 H10 H 0 1 N N N -8.753 -1.837 34.266 -3.365 1.062 -1.601 H10 0SK 38 0SK H11 H11 H 0 1 N N N -6.271 -1.307 34.419 -3.584 0.935 1.442 H11 0SK 39 0SK H12 H12 H 0 1 N N N -6.960 -2.105 35.873 -4.610 1.887 0.341 H12 0SK 40 0SK H13 H13 H 0 1 N N N -2.444 -3.272 34.893 -6.703 1.528 -0.861 H13 0SK 41 0SK H14 H14 H 0 1 N N N -3.250 -1.819 34.211 -7.503 0.138 -1.668 H14 0SK 42 0SK H15 H15 H 0 1 N N N -3.535 -4.742 33.389 -7.703 -1.089 0.391 H15 0SK 43 0SK H16 H16 H 0 1 N N N -2.171 -3.211 31.983 -7.753 1.853 1.242 H16 0SK 44 0SK H17 H17 H 0 1 N N N -3.697 -3.609 31.124 -9.134 0.936 0.595 H17 0SK 45 0SK H18 H18 H 0 1 N N N -3.515 -2.020 31.942 -8.445 0.508 2.179 H18 0SK 46 # 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 0SK CAA CBD SING N N 1 0SK CBD OAT SING N N 2 0SK CBD CAP SING N N 3 0SK OAT CBH SING N N 4 0SK FAF CBG SING N N 5 0SK CAL NBF SING N N 6 0SK CAL CAN SING N N 7 0SK OAD CAZ DOUB N N 8 0SK NAR CAZ SING N N 9 0SK NAR CAY DOUB N N 10 0SK NBF CAY SING N N 11 0SK NBF CAM SING N N 12 0SK CAZ CBA SING N N 13 0SK CAY SAV SING N N 14 0SK CAP OAS SING N N 15 0SK CAM CAO SING N N 16 0SK OAE NBE SING N N 17 0SK CBH CAN SING N N 18 0SK CBH CAO SING N N 19 0SK CBH OAS SING N N 20 0SK CBA CAK DOUB Y N 21 0SK CBA CBB SING Y N 22 0SK CAK CAW SING Y N 23 0SK SAV CBB SING N N 24 0SK CBB CAX DOUB Y N 25 0SK CAW CBG SING N N 26 0SK CAW CAJ DOUB Y N 27 0SK CBG FAH SING N N 28 0SK CBG FAG SING N N 29 0SK CAX CAJ SING Y N 30 0SK CAX NBE SING N N 31 0SK NBE H1 SING N N 32 0SK OAE H2 SING N N 33 0SK CAJ H3 SING N N 34 0SK CAK H4 SING N N 35 0SK CAM H5 SING N N 36 0SK CAM H6 SING N N 37 0SK CAO H7 SING N N 38 0SK CAO H8 SING N N 39 0SK CAL H9 SING N N 40 0SK CAL H10 SING N N 41 0SK CAN H11 SING N N 42 0SK CAN H12 SING N N 43 0SK CAP H13 SING N N 44 0SK CAP H14 SING N N 45 0SK CBD H15 SING N N 46 0SK CAA H16 SING N N 47 0SK CAA H17 SING N N 48 0SK CAA H18 SING N N 49 # 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 0SK SMILES ACDLabs 12.01 "FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCC3(OCC(O3)C)CC4)NO" 0SK InChI InChI 1.03 "InChI=1S/C17H18F3N3O4S/c1-9-8-26-16(27-9)2-4-23(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(22-25)13(11)28-15/h6-7,9,22,25H,2-5,8H2,1H3/t9-/m0/s1" 0SK InChIKey InChI 1.03 WTTODOLGMIMGNK-VIFPVBQESA-N 0SK SMILES_CANONICAL CACTVS 3.370 "C[C@H]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1" 0SK SMILES CACTVS 3.370 "C[CH]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1" 0SK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1COC2(O1)CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F" 0SK SMILES "OpenEye OEToolkits" 1.7.6 "CC1COC2(O1)CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F" # 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 0SK "SYSTEMATIC NAME" ACDLabs 12.01 "8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one" 0SK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-(oxidanylamino)-6-(trifluoromethyl)-1,3-benzothiazin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0SK "Create component" 2012-05-23 RCSB 0SK "Initial release" 2012-08-31 RCSB #