data_ICD # _chem_comp.id ICD _chem_comp.name "4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Isoxicam _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-09 _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 335.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ICD _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 4M10 _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 ICD CAA CAA C 0 1 Y N N 79.227 22.970 58.925 2.482 -1.158 0.032 CAA ICD 1 ICD CAB CAB C 0 1 Y N N 80.051 21.884 58.765 3.140 0.074 0.128 CAB ICD 2 ICD CAC CAC C 0 1 N N N 78.506 23.079 60.140 1.015 -1.224 -0.010 CAC ICD 3 ICD CAD CAD C 0 1 Y N N 79.445 24.101 58.134 3.243 -2.329 -0.029 CAD ICD 4 ICD SAE SAE S 0 1 N N N 79.597 20.665 59.811 2.158 1.542 0.200 SAE ICD 5 ICD CAF CAF C 0 1 Y N N 80.811 21.715 57.615 4.511 0.137 0.166 CAF ICD 6 ICD CAG CAG C 0 1 N N N 78.588 22.119 61.226 0.214 -0.169 -0.274 CAG ICD 7 ICD OAH OAH O 0 1 N N N 77.651 23.976 60.208 0.428 -2.421 0.231 OAH ICD 8 ICD CAI CAI C 0 1 Y N N 80.278 24.007 57.011 4.620 -2.256 0.010 CAI ICD 9 ICD NAJ NAJ N 0 1 N N N 79.637 21.171 61.258 0.721 1.119 -0.532 NAJ ICD 10 ICD OAK OAK O 0 1 N N N 80.633 19.579 59.705 2.785 2.497 -0.645 OAK ICD 11 ICD OAL OAL O 0 1 N N N 78.291 20.025 59.405 1.868 1.776 1.571 OAL ICD 12 ICD CAM CAM C 0 1 Y N N 80.965 22.808 56.754 5.255 -1.031 0.110 CAM ICD 13 ICD CAN CAN C 0 1 N N N 77.808 22.392 62.379 -1.191 -0.366 -0.292 CAN ICD 14 ICD CAO CAO C 0 1 N N N 80.638 21.701 62.198 0.013 2.053 -1.411 CAO ICD 15 ICD NAP NAP N 0 1 N N N 76.908 23.394 62.288 -2.016 0.634 0.076 NAP ICD 16 ICD OAQ OAQ O 0 1 N N N 77.969 21.578 63.442 -1.651 -1.439 -0.638 OAQ ICD 17 ICD CAR CAR C 0 1 Y N N 76.099 23.758 63.295 -3.390 0.411 0.153 CAR ICD 18 ICD NAS NAS N 0 1 Y N N 75.254 24.784 63.189 -4.308 1.280 0.486 NAS ICD 19 ICD CAT CAT C 0 1 Y N N 76.015 23.235 64.517 -4.073 -0.803 -0.121 CAT ICD 20 ICD OAU OAU O 0 1 Y N N 74.541 24.893 64.410 -5.413 0.788 0.462 OAU ICD 21 ICD CAV CAV C 0 1 Y N N 75.043 23.887 65.160 -5.374 -0.502 0.097 CAV ICD 22 ICD CAW CAW C 0 1 N N N 74.591 23.624 66.591 -6.550 -1.433 -0.046 CAW ICD 23 ICD HAD HAD H 0 1 N N N 78.975 25.040 58.386 2.755 -3.289 -0.107 HAD ICD 24 ICD HAF HAF H 0 1 N N N 81.272 20.764 57.391 5.007 1.093 0.239 HAF ICD 25 ICD HAH HAH H 0 1 N N N 77.235 23.953 61.062 1.053 -3.136 0.412 HAH ICD 26 ICD HAI HAI H 0 1 N N N 80.391 24.851 56.347 5.206 -3.161 -0.037 HAI ICD 27 ICD HAM HAM H 0 1 N N N 81.612 22.730 55.892 6.334 -0.984 0.139 HAM ICD 28 ICD HAO HAO H 0 1 N N N 81.621 21.735 61.706 0.299 1.865 -2.446 HAO ICD 29 ICD HAOA HAOA H 0 0 N N N 80.348 22.716 62.508 -1.062 1.912 -1.299 HAOA ICD 30 ICD HAOB HAOB H 0 0 N N N 80.692 21.049 63.082 0.275 3.076 -1.141 HAOB ICD 31 ICD HNAP HNAP H 0 0 N N N 76.840 23.892 61.423 -1.654 1.509 0.286 HNAP ICD 32 ICD HAT HAT H 0 1 N N N 76.620 22.433 64.914 -3.652 -1.748 -0.431 HAT ICD 33 ICD HAW HAW H 0 1 N N N 73.828 24.363 66.877 -6.733 -1.936 0.903 HAW ICD 34 ICD HAWA HAWA H 0 0 N N N 74.166 22.612 66.661 -7.433 -0.862 -0.331 HAWA ICD 35 ICD HAWB HAWB H 0 0 N N N 75.453 23.707 67.269 -6.334 -2.175 -0.815 HAWB ICD 36 # # 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 ICD CAD CAA DOUB Y N 1 ICD CAB CAA SING Y N 2 ICD CAA CAC SING N N 3 ICD CAF CAB DOUB Y N 4 ICD CAB SAE SING N N 5 ICD CAC OAH SING N N 6 ICD CAC CAG DOUB N N 7 ICD CAI CAD SING Y N 8 ICD CAD HAD SING N N 9 ICD OAL SAE DOUB N N 10 ICD OAK SAE DOUB N N 11 ICD SAE NAJ SING N N 12 ICD CAM CAF SING Y N 13 ICD CAF HAF SING N N 14 ICD CAG NAJ SING N N 15 ICD CAG CAN SING N N 16 ICD OAH HAH SING N N 17 ICD CAM CAI DOUB Y N 18 ICD CAI HAI SING N N 19 ICD NAJ CAO SING N N 20 ICD CAM HAM SING N N 21 ICD NAP CAN SING N N 22 ICD CAN OAQ DOUB N N 23 ICD CAO HAO SING N N 24 ICD CAO HAOA SING N N 25 ICD CAO HAOB SING N N 26 ICD NAP CAR SING N N 27 ICD NAP HNAP SING N N 28 ICD NAS CAR DOUB Y N 29 ICD CAR CAT SING Y N 30 ICD NAS OAU SING Y N 31 ICD CAT CAV DOUB Y N 32 ICD CAT HAT SING N N 33 ICD OAU CAV SING Y N 34 ICD CAV CAW SING N N 35 ICD CAW HAW SING N N 36 ICD CAW HAWA SING N N 37 ICD CAW HAWB 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 ICD SMILES ACDLabs 12.01 "O=C(C2=C(O)c1c(cccc1)S(=O)(=O)N2C)Nc3noc(c3)C" ICD InChI InChI 1.03 "InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)" ICD InChIKey InChI 1.03 YYUAYBYLJSNDCX-UHFFFAOYSA-N ICD SMILES_CANONICAL CACTVS 3.370 "CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3" ICD SMILES CACTVS 3.370 "CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3" ICD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=O)(=O)[N@]2C)O" ICD SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O" # # 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 ICD "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide" ICD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-oxidanyl-1,1-bis(oxidanylidene)-1$l^{6},2-benzothiazine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ICD "Create component" 2013-08-09 RCSB ICD "Initial release" 2014-01-22 RCSB ICD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ICD _pdbx_chem_comp_synonyms.name Isoxicam _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##