data_MX8 # _chem_comp.id MX8 _chem_comp.name "4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H28 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-28 _chem_comp.pdbx_modified_date 2020-02-21 _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 336.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MX8 _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 6T9C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 MX8 CAJ C1 C 0 1 N N N 8.889 13.360 17.227 10.026 1.672 0.362 CAJ MX8 1 MX8 CAI C2 C 0 1 N N N 9.374 14.589 16.481 8.517 1.923 0.420 CAI MX8 2 MX8 CAH C3 C 0 1 N N N 10.659 14.298 15.711 7.773 0.625 0.101 CAH MX8 3 MX8 CAG C4 C 0 1 N N N 11.050 15.394 14.741 6.264 0.875 0.159 CAG MX8 4 MX8 CAF C5 C 0 1 N N N 12.334 15.073 13.984 5.519 -0.423 -0.160 CAF MX8 5 MX8 CAE C6 C 0 1 N N N 13.252 16.319 13.867 4.011 -0.173 -0.102 CAE MX8 6 MX8 OAD O1 O 0 1 N N N 14.519 15.939 13.326 3.315 -1.385 -0.400 OAD MX8 7 MX8 CAC C7 C 0 1 Y N N 15.613 16.232 14.210 1.959 -1.335 -0.391 CAC MX8 8 MX8 CAL C8 C 0 1 Y N N 16.762 15.457 14.216 1.222 -2.480 -0.672 CAL MX8 9 MX8 CAM C9 C 0 1 Y N N 17.822 15.758 15.079 -0.154 -2.433 -0.664 CAM MX8 10 MX8 CAB C10 C 0 1 Y N N 15.508 17.328 15.069 1.311 -0.142 -0.095 CAB MX8 11 MX8 CAA C11 C 0 1 Y N N 16.564 17.622 15.916 -0.064 -0.087 -0.084 CAA MX8 12 MX8 CAN C12 C 0 1 Y N N 17.710 16.854 15.935 -0.809 -1.234 -0.372 CAN MX8 13 MX8 CAO C13 C 0 1 N N N 18.819 17.227 16.919 -2.284 -1.180 -0.362 CAO MX8 14 MX8 OAP O2 O 0 1 N N N 19.684 16.434 17.227 -2.931 -2.180 -0.608 OAP MX8 15 MX8 N N1 N 0 1 N N N 18.818 18.522 17.516 -2.914 -0.022 -0.080 N MX8 16 MX8 CA C14 C 0 1 N N S 19.874 18.809 18.432 -4.378 0.032 -0.070 CA MX8 17 MX8 CB C15 C 0 1 N N N 20.327 20.241 18.318 -4.896 -0.413 1.299 CB MX8 18 MX8 CG1 C16 C 0 1 N N N 19.258 21.177 18.851 -4.555 -1.889 1.519 CG1 MX8 19 MX8 CG2 C17 C 0 1 N N N 20.770 20.615 16.930 -4.236 0.430 2.392 CG2 MX8 20 MX8 C C18 C 0 1 N N N 19.359 18.645 19.821 -4.831 1.442 -0.344 C MX8 21 MX8 O O3 O 0 1 N N N 18.218 18.319 20.097 -4.084 2.372 -0.125 O MX8 22 MX8 NAU N2 N 0 1 N N N 20.233 18.912 20.878 -6.067 1.671 -0.832 NAU MX8 23 MX8 OAV O4 O 0 1 N N N 19.623 18.749 22.081 -6.530 2.999 -0.994 OAV MX8 24 MX8 H1 H1 H 0 1 N N N 7.964 13.602 17.771 10.296 0.910 1.092 H1 MX8 25 MX8 H2 H2 H 0 1 N N N 8.692 12.550 16.510 10.299 1.332 -0.637 H2 MX8 26 MX8 H3 H3 H 0 1 N N N 9.660 13.037 17.942 10.556 2.597 0.589 H3 MX8 27 MX8 H4 H4 H 0 1 N N N 9.564 15.396 17.204 8.243 2.263 1.418 H4 MX8 28 MX8 H5 H5 H 0 1 N N N 8.596 14.908 15.772 8.247 2.685 -0.311 H5 MX8 29 MX8 H6 H6 H 0 1 N N N 10.520 13.366 15.144 8.046 0.285 -0.898 H6 MX8 30 MX8 H7 H7 H 0 1 N N N 11.476 14.168 16.436 8.043 -0.138 0.831 H7 MX8 31 MX8 H8 H8 H 0 1 N N N 11.196 16.328 15.304 5.990 1.215 1.157 H8 MX8 32 MX8 H9 H9 H 0 1 N N N 10.236 15.528 14.014 5.994 1.638 -0.572 H9 MX8 33 MX8 H10 H10 H 0 1 N N N 12.075 14.723 12.974 5.793 -0.763 -1.159 H10 MX8 34 MX8 H11 H11 H 0 1 N N N 12.875 14.279 14.519 5.790 -1.186 0.570 H11 MX8 35 MX8 H12 H12 H 0 1 N N N 13.398 16.760 14.864 3.737 0.167 0.896 H12 MX8 36 MX8 H13 H13 H 0 1 N N N 12.780 17.059 13.205 3.741 0.590 -0.833 H13 MX8 37 MX8 H14 H14 H 0 1 N N N 16.840 14.612 13.548 1.729 -3.406 -0.898 H14 MX8 38 MX8 H15 H15 H 0 1 N N N 18.715 15.150 15.082 -0.727 -3.322 -0.883 H15 MX8 39 MX8 H16 H16 H 0 1 N N N 14.616 17.938 15.073 1.888 0.744 0.128 H16 MX8 40 MX8 H17 H17 H 0 1 N N N 16.488 18.473 16.577 -0.567 0.840 0.147 H17 MX8 41 MX8 H18 H18 H 0 1 N N N 18.111 19.197 17.303 -2.399 0.775 0.116 H18 MX8 42 MX8 H19 H19 H 0 1 N N N 20.728 18.136 18.267 -4.772 -0.632 -0.840 H19 MX8 43 MX8 H20 H20 H 0 1 N N N 21.203 20.353 18.974 -5.977 -0.280 1.340 H20 MX8 44 MX8 H21 H21 H 0 1 N N N 18.968 20.864 19.865 -3.474 -2.022 1.478 H21 MX8 45 MX8 H22 H22 H 0 1 N N N 19.652 22.203 18.883 -4.924 -2.205 2.494 H22 MX8 46 MX8 H23 H23 H 0 1 N N N 18.379 21.143 18.191 -5.025 -2.490 0.740 H23 MX8 47 MX8 H24 H24 H 0 1 N N N 21.086 21.668 16.917 -4.508 1.477 2.256 H24 MX8 48 MX8 H25 H25 H 0 1 N N N 21.613 19.975 16.629 -4.578 0.090 3.370 H25 MX8 49 MX8 H26 H26 H 0 1 N N N 19.935 20.474 16.228 -3.153 0.324 2.329 H26 MX8 50 MX8 H27 H27 H 0 1 N N N 21.187 19.188 20.763 -6.639 0.925 -1.073 H27 MX8 51 MX8 H28 H28 H 0 1 N N N 18.720 18.486 21.946 -7.426 3.063 -1.350 H28 MX8 52 # # 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 MX8 OAD CAE SING N N 1 MX8 OAD CAC SING N N 2 MX8 CAE CAF SING N N 3 MX8 CAF CAG SING N N 4 MX8 CAC CAL DOUB Y N 5 MX8 CAC CAB SING Y N 6 MX8 CAL CAM SING Y N 7 MX8 CAG CAH SING N N 8 MX8 CAB CAA DOUB Y N 9 MX8 CAM CAN DOUB Y N 10 MX8 CAH CAI SING N N 11 MX8 CAA CAN SING Y N 12 MX8 CAN CAO SING N N 13 MX8 CAI CAJ SING N N 14 MX8 CAO OAP DOUB N N 15 MX8 CAO N SING N N 16 MX8 CG2 CB SING N N 17 MX8 N CA SING N N 18 MX8 CB CA SING N N 19 MX8 CB CG1 SING N N 20 MX8 CA C SING N N 21 MX8 C O DOUB N N 22 MX8 C NAU SING N N 23 MX8 NAU OAV SING N N 24 MX8 CAJ H1 SING N N 25 MX8 CAJ H2 SING N N 26 MX8 CAJ H3 SING N N 27 MX8 CAI H4 SING N N 28 MX8 CAI H5 SING N N 29 MX8 CAH H6 SING N N 30 MX8 CAH H7 SING N N 31 MX8 CAG H8 SING N N 32 MX8 CAG H9 SING N N 33 MX8 CAF H10 SING N N 34 MX8 CAF H11 SING N N 35 MX8 CAE H12 SING N N 36 MX8 CAE H13 SING N N 37 MX8 CAL H14 SING N N 38 MX8 CAM H15 SING N N 39 MX8 CAB H16 SING N N 40 MX8 CAA H17 SING N N 41 MX8 N H18 SING N N 42 MX8 CA H19 SING N N 43 MX8 CB H20 SING N N 44 MX8 CG1 H21 SING N N 45 MX8 CG1 H22 SING N N 46 MX8 CG1 H23 SING N N 47 MX8 CG2 H24 SING N N 48 MX8 CG2 H25 SING N N 49 MX8 CG2 H26 SING N N 50 MX8 NAU H27 SING N N 51 MX8 OAV H28 SING N N 52 # # 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 MX8 InChI InChI 1.03 "InChI=1S/C18H28N2O4/c1-4-5-6-7-12-24-15-10-8-14(9-11-15)17(21)19-16(13(2)3)18(22)20-23/h8-11,13,16,23H,4-7,12H2,1-3H3,(H,19,21)(H,20,22)/t16-/m0/s1" MX8 InChIKey InChI 1.03 GUGHZGUQZCBZHP-INIZCTEOSA-N MX8 SMILES_CANONICAL CACTVS 3.385 "CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)NO" MX8 SMILES CACTVS 3.385 "CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(=O)NO" MX8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)NO" MX8 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NO" # _pdbx_chem_comp_identifier.comp_id MX8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MX8 "Create component" 2019-10-28 PDBE MX8 "Initial release" 2020-02-26 RCSB ##