data_MT9 # _chem_comp.id MT9 _chem_comp.name "(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H43 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms methymycin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 469.611 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MT9 _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 3FWO _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 MT9 C4 C4 C 0 1 N N S 50.585 123.848 116.330 4.149 -1.021 0.892 C4 MT9 1 MT9 C3 C3 C 0 1 N N R 51.707 124.753 117.044 3.087 -1.753 0.064 C3 MT9 2 MT9 O3 O3 O 0 1 N N N 52.918 124.005 117.318 2.280 -0.786 -0.657 O3 MT9 3 MT9 C13 C13 C 0 1 N N N 53.798 124.119 116.224 1.699 -1.179 -1.796 C13 MT9 4 MT9 O2 O2 O 0 1 N N N 53.553 124.780 115.221 1.798 -2.337 -2.147 O2 MT9 5 MT9 C5 C5 C 0 1 N N N 51.185 123.251 115.015 3.476 0.074 1.685 C5 MT9 6 MT9 C12 C12 C 0 1 N N R 55.083 123.308 116.398 0.941 -0.217 -2.670 C12 MT9 7 MT9 C11 C11 C 0 1 N N S 56.019 123.342 115.103 -0.001 0.663 -1.863 C11 MT9 8 MT9 C10 C10 C 0 1 N N S 55.358 122.552 113.816 0.677 1.881 -1.250 C10 MT9 9 MT9 C9 C9 C 0 1 N N N 54.021 123.189 113.208 0.222 2.077 0.200 C9 MT9 10 MT9 C8 C8 C 0 1 N N R 52.869 122.337 112.499 1.204 2.996 0.935 C8 MT9 11 MT9 C7 C7 C 0 1 N N N 52.013 121.382 113.402 2.158 2.130 1.726 C7 MT9 12 MT9 C6 C6 C 0 1 N N N 51.232 121.925 114.653 2.868 1.061 1.031 C6 MT9 13 MT9 O1 O1 O 0 1 N N N 51.962 120.205 113.147 2.322 2.326 2.908 O1 MT9 14 MT9 O7 O7 O 0 1 N N N 49.478 124.701 116.045 5.129 -0.453 0.024 O7 MT9 15 MT9 C25 C25 C 0 1 N N N 50.065 122.745 117.250 4.816 -2.011 1.847 C25 MT9 16 MT9 C2 C2 C 0 1 N N N 51.219 125.362 118.364 2.192 -2.569 0.999 C2 MT9 17 MT9 C24 C24 C 0 1 N N N 53.503 121.550 111.356 0.431 3.902 1.894 C24 MT9 18 MT9 C23 C23 C 0 1 N N N 55.183 121.065 114.202 0.274 3.130 -2.050 C23 MT9 19 MT9 O4 O4 O 0 1 N N N 57.213 122.642 115.501 -0.624 -0.124 -0.843 O4 MT9 20 MT9 C14 C14 C 0 1 N N N 55.806 123.982 117.554 1.907 0.595 -3.527 C14 MT9 21 MT9 C16 C16 C 0 1 N N R 58.827 124.058 114.280 -2.606 -1.084 0.157 C16 MT9 22 MT9 C15 C15 C 0 1 N N S 58.302 122.609 114.529 -2.052 -0.126 -0.902 C15 MT9 23 MT9 O5 O5 O 0 1 N N N 59.217 121.865 115.318 -2.542 1.193 -0.652 O5 MT9 24 MT9 C19 C19 C 0 1 N N R 60.453 121.683 114.619 -3.965 1.309 -0.713 C19 MT9 25 MT9 C18 C18 C 0 1 N N N 61.138 123.057 114.449 -4.595 0.409 0.353 C18 MT9 26 MT9 C17 C17 C 0 1 N N S 60.250 124.034 113.601 -4.136 -1.035 0.128 C17 MT9 27 MT9 O6 O6 O 0 1 N N N 57.876 124.732 113.442 -2.165 -2.413 -0.124 O6 MT9 28 MT9 N1 N1 N 0 1 N N N 60.909 125.418 113.578 -4.676 -1.893 1.191 N1 MT9 29 MT9 C20 C20 C 0 1 N N N 61.341 120.766 115.442 -4.370 2.762 -0.459 C20 MT9 30 MT9 C21 C21 C 0 1 N N N 62.222 125.353 112.947 -4.433 -1.306 2.516 C21 MT9 31 MT9 C22 C22 C 0 1 N N N 60.156 126.382 112.791 -6.107 -2.151 0.984 C22 MT9 32 MT9 C1 C1 C 0 1 N N N 52.327 126.204 119.007 1.222 -3.413 0.169 C1 MT9 33 MT9 H3 H3 H 0 1 N N N 51.920 125.559 116.327 3.576 -2.420 -0.645 H3 MT9 34 MT9 H5 H5 H 0 1 N N N 51.608 123.956 114.315 3.496 0.049 2.763 H5 MT9 35 MT9 H12 H12 H 0 1 N N N 54.848 122.248 116.573 0.324 -0.824 -3.362 H12 MT9 36 MT9 H11 H11 H 0 1 N N N 56.185 124.381 114.781 -0.800 1.016 -2.537 H11 MT9 37 MT9 H10 H10 H 0 1 N N N 56.063 122.661 112.978 1.757 1.780 -1.265 H10 MT9 38 MT9 H9 H9 H 0 1 N N N 53.527 123.678 114.061 -0.772 2.519 0.216 H9 MT9 39 MT9 H9A H9A H 0 1 N N N 54.419 123.768 112.361 0.202 1.116 0.714 H9A MT9 40 MT9 H8 H8 H 0 1 N N N 52.130 123.078 112.161 1.764 3.598 0.228 H8 MT9 41 MT9 H6 H6 H 0 1 N N N 50.699 121.213 115.266 2.925 1.087 -0.053 H6 MT9 42 MT9 HO7 HO7 H 0 1 N N N 49.009 124.891 116.849 5.832 0.025 0.484 HO7 MT9 43 MT9 H25 H25 H 0 1 N N N 49.940 121.816 116.675 5.288 -2.808 1.273 H25 MT9 44 MT9 H25A H25A H 0 0 N N N 50.785 122.578 118.065 5.572 -1.492 2.438 H25A MT9 45 MT9 H25B H25B H 0 0 N N N 49.096 123.047 117.673 4.065 -2.437 2.513 H25B MT9 46 MT9 H2 H2 H 0 1 N N N 50.348 126.003 118.165 2.809 -3.225 1.613 H2 MT9 47 MT9 H2A H2A H 0 1 N N N 50.944 124.549 119.052 1.627 -1.894 1.643 H2A MT9 48 MT9 H24 H24 H 0 1 N N N 53.656 122.215 110.493 -0.106 3.290 2.619 H24 MT9 49 MT9 H24A H24A H 0 0 N N N 54.472 121.146 111.683 1.129 4.557 2.417 H24A MT9 50 MT9 H24B H24B H 0 0 N N N 52.838 120.722 111.068 -0.280 4.506 1.330 H24B MT9 51 MT9 H23 H23 H 0 1 N N N 55.141 120.451 113.290 -0.808 3.252 -2.013 H23 MT9 52 MT9 H23A H23A H 0 0 N N N 56.034 120.744 114.821 0.754 4.008 -1.619 H23A MT9 53 MT9 H23B H23B H 0 0 N N N 54.249 120.941 114.770 0.591 3.015 -3.087 H23B MT9 54 MT9 H14 H14 H 0 1 N N N 56.860 124.145 117.283 2.487 -0.078 -4.158 H14 MT9 55 MT9 H14A H14A H 0 0 N N N 55.329 124.950 117.770 1.344 1.286 -4.153 H14A MT9 56 MT9 H14B H14B H 0 0 N N N 55.752 123.339 118.445 2.581 1.157 -2.880 H14B MT9 57 MT9 H16 H16 H 0 1 N N N 58.935 124.589 115.237 -2.250 -0.782 1.142 H16 MT9 58 MT9 H15 H15 H 0 1 N N N 58.081 122.208 113.529 -2.375 -0.453 -1.891 H15 MT9 59 MT9 H19 H19 H 0 1 N N N 60.276 121.239 113.629 -4.312 1.001 -1.699 H19 MT9 60 MT9 H18 H18 H 0 1 N N N 61.303 123.498 115.443 -4.280 0.741 1.343 H18 MT9 61 MT9 H18A H18A H 0 0 N N N 62.093 122.908 113.923 -5.681 0.462 0.279 H18A MT9 62 MT9 H17 H17 H 0 1 N N N 60.148 123.711 112.555 -4.494 -1.384 -0.841 H17 MT9 63 MT9 HO6 HO6 H 0 1 N N N 57.074 124.881 113.929 -1.223 -2.558 0.039 HO6 MT9 64 MT9 H20 H20 H 0 1 N N N 61.556 119.852 114.869 -3.920 3.402 -1.218 H20 MT9 65 MT9 H20A H20A H 0 0 N N N 62.284 121.282 115.676 -5.455 2.850 -0.506 H20A MT9 66 MT9 H20B H20B H 0 0 N N N 60.826 120.500 116.377 -4.022 3.069 0.527 H20B MT9 67 MT9 H21 H21 H 0 1 N N N 62.103 125.337 111.854 -4.916 -0.331 2.575 H21 MT9 68 MT9 H21A H21A H 0 0 N N N 62.813 126.234 113.238 -4.842 -1.962 3.284 H21A MT9 69 MT9 H21B H21B H 0 0 N N N 62.740 124.439 113.273 -3.360 -1.190 2.671 H21B MT9 70 MT9 H22 H22 H 0 1 N N N 59.966 127.281 113.396 -6.249 -2.668 0.035 H22 MT9 71 MT9 H22A H22A H 0 0 N N N 60.735 126.657 111.897 -6.485 -2.772 1.796 H22A MT9 72 MT9 H22B H22B H 0 0 N N N 59.198 125.937 112.485 -6.648 -1.205 0.968 H22B MT9 73 MT9 H1 H1 H 0 1 N N N 53.113 126.406 118.264 0.650 -2.763 -0.493 H1 MT9 74 MT9 H1A H1A H 0 1 N N N 51.905 127.156 119.362 1.784 -4.133 -0.426 H1A MT9 75 MT9 H1B H1B H 0 1 N N N 52.758 125.655 119.857 0.541 -3.944 0.835 H1B MT9 76 # # 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 MT9 C4 C3 SING N N 1 MT9 C4 C5 SING N N 2 MT9 C4 O7 SING N N 3 MT9 C4 C25 SING N N 4 MT9 C3 O3 SING N N 5 MT9 C3 C2 SING N N 6 MT9 O3 C13 SING N N 7 MT9 C13 O2 DOUB N N 8 MT9 C13 C12 SING N N 9 MT9 C5 C6 DOUB N N 10 MT9 C12 C11 SING N E 11 MT9 C12 C14 SING N N 12 MT9 C11 C10 SING N N 13 MT9 C11 O4 SING N N 14 MT9 C10 C9 SING N N 15 MT9 C10 C23 SING N N 16 MT9 C9 C8 SING N N 17 MT9 C8 C7 SING N N 18 MT9 C8 C24 SING N N 19 MT9 C7 C6 SING N N 20 MT9 C7 O1 DOUB N N 21 MT9 C2 C1 SING N N 22 MT9 O4 C15 SING N N 23 MT9 C16 C15 SING N N 24 MT9 C16 C17 SING N N 25 MT9 C16 O6 SING N N 26 MT9 C15 O5 SING N N 27 MT9 O5 C19 SING N N 28 MT9 C19 C18 SING N N 29 MT9 C19 C20 SING N N 30 MT9 C18 C17 SING N N 31 MT9 C17 N1 SING N N 32 MT9 N1 C21 SING N N 33 MT9 N1 C22 SING N N 34 MT9 C3 H3 SING N N 35 MT9 C5 H5 SING N N 36 MT9 C12 H12 SING N N 37 MT9 C11 H11 SING N N 38 MT9 C10 H10 SING N N 39 MT9 C9 H9 SING N N 40 MT9 C9 H9A SING N N 41 MT9 C8 H8 SING N N 42 MT9 C6 H6 SING N N 43 MT9 O7 HO7 SING N N 44 MT9 C25 H25 SING N N 45 MT9 C25 H25A SING N N 46 MT9 C25 H25B SING N N 47 MT9 C2 H2 SING N N 48 MT9 C2 H2A SING N N 49 MT9 C24 H24 SING N N 50 MT9 C24 H24A SING N N 51 MT9 C24 H24B SING N N 52 MT9 C23 H23 SING N N 53 MT9 C23 H23A SING N N 54 MT9 C23 H23B SING N N 55 MT9 C14 H14 SING N N 56 MT9 C14 H14A SING N N 57 MT9 C14 H14B SING N N 58 MT9 C16 H16 SING N N 59 MT9 C15 H15 SING N N 60 MT9 C19 H19 SING N N 61 MT9 C18 H18 SING N N 62 MT9 C18 H18A SING N N 63 MT9 C17 H17 SING N N 64 MT9 O6 HO6 SING N N 65 MT9 C20 H20 SING N N 66 MT9 C20 H20A SING N N 67 MT9 C20 H20B SING N N 68 MT9 C21 H21 SING N N 69 MT9 C21 H21A SING N N 70 MT9 C21 H21B SING N N 71 MT9 C22 H22 SING N N 72 MT9 C22 H22A SING N N 73 MT9 C22 H22B SING N N 74 MT9 C1 H1 SING N N 75 MT9 C1 H1A SING N N 76 MT9 C1 H1B SING N N 77 # # 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 MT9 SMILES ACDLabs 10.04 "O=C2OC(CC)C(O)(C=CC(=O)C(C)CC(C(OC1OC(CC(N(C)C)C1O)C)C2C)C)C" MT9 SMILES_CANONICAL CACTVS 3.341 "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O" MT9 SMILES CACTVS 3.341 "CC[CH]1OC(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[C]1(C)O" MT9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H]1[C@@](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O" MT9 SMILES "OpenEye OEToolkits" 1.5.0 "CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(C)O" MT9 InChI InChI 1.03 "InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1" MT9 InChIKey InChI 1.03 HUKYPYXOBINMND-HYUJHOPRSA-N # # 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 MT9 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" MT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MT9 "Create component" 2009-04-22 RCSB MT9 "Modify descriptor" 2011-06-04 RCSB MT9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MT9 _pdbx_chem_comp_synonyms.name methymycin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##