data_MXM # _chem_comp.id MXM _chem_comp.name "4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-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 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Meloxicam _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 351.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXM _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 4M11 _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 MXM CAW CAW C 0 1 N N N 73.112 23.771 66.407 7.116 0.068 -0.069 CAW MXM 1 MXM CAV CAV C 0 1 Y N N 74.106 23.476 65.307 5.616 0.212 -0.041 CAV MXM 2 MXM SAT SAT S 0 1 Y N N 74.434 24.417 63.960 4.452 -1.106 0.067 SAT MXM 3 MXM CAU CAU C 0 1 Y N N 74.841 22.370 65.303 4.938 1.360 -0.088 CAU MXM 4 MXM NAS NAS N 0 1 Y N N 75.637 22.337 64.221 3.625 1.224 -0.049 NAS MXM 5 MXM CAR CAR C 0 1 Y N N 75.677 23.418 63.417 3.162 0.016 0.031 CAR MXM 6 MXM NAP NAP N 0 1 N N N 76.307 23.361 62.257 1.816 -0.318 0.083 NAP MXM 7 MXM CAN CAN C 0 1 N N N 77.272 22.428 62.175 0.879 0.651 0.048 CAN MXM 8 MXM OAQ OAQ O 0 1 N N N 77.530 21.602 63.037 1.210 1.821 0.119 OAQ MXM 9 MXM CAG CAG C 0 1 N N N 77.988 22.290 61.000 -0.492 0.308 -0.073 CAG MXM 10 MXM CAC CAC C 0 1 N N N 77.957 23.210 59.905 -1.420 1.279 0.067 CAC MXM 11 MXM OAH OAH O 0 1 N N N 77.016 24.207 59.894 -0.986 2.537 0.322 OAH MXM 12 MXM CAA CAA C 0 1 Y N N 78.711 23.075 58.731 -2.868 1.061 -0.040 CAA MXM 13 MXM CAD CAD C 0 1 Y N N 78.944 24.186 57.911 -3.734 2.145 -0.217 CAD MXM 14 MXM CAI CAI C 0 1 Y N N 79.820 23.995 56.852 -5.093 1.928 -0.317 CAI MXM 15 MXM CAM CAM C 0 1 Y N N 80.493 22.789 56.680 -5.607 0.646 -0.246 CAM MXM 16 MXM CAF CAF C 0 1 Y N N 80.305 21.730 57.556 -4.758 -0.436 -0.071 CAF MXM 17 MXM CAB CAB C 0 1 Y N N 79.523 21.976 58.655 -3.404 -0.231 0.031 CAB MXM 18 MXM SAE SAE S 0 1 N N N 79.057 20.900 59.720 -2.292 -1.585 0.259 SAE MXM 19 MXM OAK OAK O 0 1 N N N 80.145 19.809 59.773 -2.723 -2.622 -0.612 OAK MXM 20 MXM OAL OAL O 0 1 N N N 77.773 20.077 59.329 -2.130 -1.753 1.660 OAL MXM 21 MXM NAJ NAJ N 0 1 N N N 79.037 21.367 60.997 -0.835 -1.031 -0.340 NAJ MXM 22 MXM CAO CAO C 0 1 N N N 80.066 21.865 61.973 0.054 -1.905 -1.109 CAO MXM 23 MXM H1 H1 H 0 1 N N N 72.608 24.727 66.200 7.380 -0.988 -0.012 H1 MXM 24 MXM H2 H2 H 0 1 N N N 72.365 22.965 66.452 7.504 0.490 -0.996 H2 MXM 25 MXM H3 H3 H 0 1 N N N 73.640 23.836 67.370 7.547 0.597 0.780 H3 MXM 26 MXM H4 H4 H 0 1 N N N 74.804 21.604 66.063 5.424 2.322 -0.153 H4 MXM 27 MXM H5 H5 H 0 1 N N N 76.082 23.968 61.495 1.549 -1.248 0.146 H5 MXM 28 MXM H7 H7 H 0 1 N N N 77.120 24.733 59.110 -1.697 3.187 0.412 H7 MXM 29 MXM H8 H8 H 0 1 N N N 78.468 25.138 58.093 -3.341 3.149 -0.273 H8 MXM 30 MXM H9 H9 H 0 1 N N N 79.983 24.798 56.148 -5.760 2.766 -0.453 H9 MXM 31 MXM H10 H10 H 0 1 N N N 81.174 22.676 55.849 -6.672 0.487 -0.326 H10 MXM 32 MXM H11 H11 H 0 1 N N N 80.751 20.762 57.381 -5.160 -1.437 -0.014 H11 MXM 33 MXM H14 H14 H 0 1 N N N 81.062 21.828 61.507 0.946 -1.349 -1.400 H14 MXM 34 MXM H15 H15 H 0 1 N N N 79.832 22.902 62.256 0.342 -2.760 -0.498 H15 MXM 35 MXM H16 H16 H 0 1 N N N 80.058 21.229 62.871 -0.463 -2.254 -2.003 H16 MXM 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 MXM CAW CAV SING N N 1 MXM CAV SAT SING Y N 2 MXM CAV CAU DOUB Y N 3 MXM SAT CAR SING Y N 4 MXM CAU NAS SING Y N 5 MXM NAS CAR DOUB Y N 6 MXM CAR NAP SING N N 7 MXM NAP CAN SING N N 8 MXM CAN OAQ DOUB N N 9 MXM CAN CAG SING N N 10 MXM CAG CAC DOUB N N 11 MXM CAG NAJ SING N N 12 MXM CAC OAH SING N N 13 MXM CAC CAA SING N N 14 MXM CAA CAD DOUB Y N 15 MXM CAA CAB SING Y N 16 MXM CAD CAI SING Y N 17 MXM CAI CAM DOUB Y N 18 MXM CAM CAF SING Y N 19 MXM CAF CAB DOUB Y N 20 MXM CAB SAE SING N N 21 MXM SAE OAK DOUB N N 22 MXM SAE OAL DOUB N N 23 MXM SAE NAJ SING N N 24 MXM NAJ CAO SING N N 25 MXM CAW H1 SING N N 26 MXM CAW H2 SING N N 27 MXM CAW H3 SING N N 28 MXM CAU H4 SING N N 29 MXM NAP H5 SING N N 30 MXM OAH H7 SING N N 31 MXM CAD H8 SING N N 32 MXM CAI H9 SING N N 33 MXM CAM H10 SING N N 34 MXM CAF H11 SING N N 35 MXM CAO H14 SING N N 36 MXM CAO H15 SING N N 37 MXM CAO H16 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 MXM SMILES ACDLabs 12.01 "O=C(Nc1ncc(s1)C)C3=C(O)c2ccccc2S(=O)(=O)N3C" MXM InChI InChI 1.03 "InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)" MXM InChIKey InChI 1.03 ZRVUJXDFFKFLMG-UHFFFAOYSA-N MXM SMILES_CANONICAL CACTVS 3.385 "CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(C)cn3" MXM SMILES CACTVS 3.385 "CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(C)cn3" MXM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O" MXM SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cnc(s1)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 MXM "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide" MXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-methyl-N-(5-methyl-1,3-thiazol-2-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 MXM "Create component" 2013-08-09 RCSB MXM "Initial release" 2014-01-22 RCSB MXM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MXM _pdbx_chem_comp_synonyms.name Meloxicam _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##