data_UE1 # _chem_comp.id UE1 _chem_comp.name ;(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N10 O13 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "MC-1 (open form)" _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2011-11-14 _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 715.650 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UE1 _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 3UE1 _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 UE1 N1 N1 N 0 1 N N N -32.195 2.225 9.856 -3.343 -1.272 -0.858 N1 UE1 1 UE1 C2 C2 C 0 1 N N N -30.955 2.310 9.305 -3.922 -0.667 -1.916 C2 UE1 2 UE1 N3 N3 N 0 1 N N N -30.287 3.342 9.924 -4.898 0.134 -1.444 N3 UE1 3 UE1 C4 C4 C 0 1 N N N -31.132 3.841 10.924 -4.924 0.021 -0.068 C4 UE1 4 UE1 N5 N5 N 0 1 N N N -32.254 3.178 10.875 -3.996 -0.819 0.296 N5 UE1 5 UE1 N6 N6 N 0 1 Y N N -37.014 -5.538 16.236 4.393 -2.061 1.161 N6 UE1 6 UE1 C7 C7 C 0 1 Y N N -37.470 -6.676 15.814 4.357 -3.328 1.433 C7 UE1 7 UE1 S8 S8 S 0 1 Y N N -38.609 -6.398 14.499 5.802 -4.108 0.798 S8 UE1 8 UE1 C9 C9 C 0 1 Y N N -38.334 -4.671 14.623 6.371 -2.559 0.180 C9 UE1 9 UE1 C10 C10 C 0 1 N N S -37.198 -0.572 13.163 2.413 1.364 1.423 C10 UE1 10 UE1 C11 C11 C 0 1 N N N -36.981 -1.075 11.744 2.797 2.036 2.716 C11 UE1 11 UE1 N12 N12 N 0 1 N N N -35.981 1.287 12.307 0.750 -0.094 0.379 N12 UE1 12 UE1 C13 C13 C 0 1 N N N -36.513 0.769 13.547 1.067 0.658 1.595 C13 UE1 13 UE1 O14 O14 O 0 1 N N N -36.154 -1.911 11.463 3.820 1.726 3.277 O14 UE1 14 UE1 N15 N15 N 0 1 N N N -36.790 -1.627 14.075 3.437 0.381 1.061 N15 UE1 15 UE1 C16 C16 C 0 1 N N N -37.549 -1.956 15.130 4.535 0.771 0.382 C16 UE1 16 UE1 O17 O17 O 0 1 N N N -38.601 -1.403 15.392 4.631 1.916 -0.012 O17 UE1 17 UE1 C18 C18 C 0 1 N N N -37.040 -3.046 15.980 5.625 -0.198 0.118 C18 UE1 18 UE1 N19 N19 N 0 1 N N N -36.286 -2.727 17.012 6.730 0.203 -0.444 N19 UE1 19 UE1 O20 O20 O 0 1 N N N -36.033 -1.345 17.318 6.935 1.580 -0.701 O20 UE1 20 UE1 C21 C21 C 0 1 N N N -34.730 -0.817 17.673 8.188 1.876 -1.321 C21 UE1 21 UE1 C22 C22 C 0 1 N N N -33.895 -0.497 16.425 8.299 3.362 -1.546 C22 UE1 22 UE1 C23 C23 C 0 1 N N N -35.031 0.463 18.461 9.328 1.411 -0.412 C23 UE1 23 UE1 C24 C24 C 0 1 N N N -33.958 -1.703 18.665 8.278 1.148 -2.663 C24 UE1 24 UE1 O25 O25 O 0 1 N N N -34.349 -0.664 15.304 7.389 4.099 -1.208 O25 UE1 25 UE1 O26 O26 O -1 1 N N N -32.752 -0.061 16.492 9.299 3.826 -2.067 O26 UE1 26 UE1 C27 C27 C 0 1 Y N N -37.426 -4.438 15.598 5.458 -1.618 0.492 C27 UE1 27 UE1 N28 N28 N 0 1 N N N -37.125 -7.913 16.334 3.338 -3.970 2.117 N28 UE1 28 UE1 C29 C29 C 0 1 N N N -34.777 0.998 11.792 -0.395 -0.799 0.301 C29 UE1 29 UE1 O30 O30 O 0 1 N N N -33.903 0.422 12.416 -1.166 -0.812 1.241 O30 UE1 30 UE1 N31 N31 N 0 1 N N N -34.660 1.424 10.527 -0.686 -1.491 -0.819 N31 UE1 31 UE1 S32 S32 S 0 1 N N N -33.410 1.137 9.508 -2.094 -2.358 -0.914 S32 UE1 32 UE1 O33 O33 O 0 1 N N N -34.010 1.453 8.267 -2.175 -3.124 0.280 O33 UE1 33 UE1 O34 O34 O 0 1 N N N -32.939 -0.159 9.794 -2.122 -2.936 -2.212 O34 UE1 34 UE1 O35 O35 O 0 1 N N N -30.539 1.586 8.394 -3.617 -0.817 -3.085 O35 UE1 35 UE1 C36 C36 C 0 1 N N N -28.916 3.843 9.627 -5.781 0.978 -2.253 C36 UE1 36 UE1 C37 C37 C 0 1 N N R -28.553 3.992 8.134 -7.031 0.185 -2.640 C37 UE1 37 UE1 C38 C38 C 0 1 N N N -27.056 4.278 7.991 -7.893 1.023 -3.586 C38 UE1 38 UE1 O39 O39 O 0 1 N N N -29.326 5.006 7.485 -7.780 -0.127 -1.464 O39 UE1 39 UE1 O40 O40 O 0 1 N N N -26.671 4.178 6.619 -9.000 0.241 -4.040 O40 UE1 40 UE1 C41 C41 C 0 1 Y N N -30.851 4.807 12.017 -5.848 0.734 0.841 C41 UE1 41 UE1 N42 N42 N 0 1 Y N N -31.524 4.614 13.212 -6.752 1.567 0.337 N42 UE1 42 UE1 C43 C43 C 0 1 Y N N -31.292 5.386 14.320 -7.596 2.224 1.108 C43 UE1 43 UE1 C44 C44 C 0 1 Y N N -30.386 6.407 14.273 -7.572 2.068 2.484 C44 UE1 44 UE1 C45 C45 C 0 1 Y N N -29.671 6.662 13.051 -6.636 1.201 3.056 C45 UE1 45 UE1 C46 C46 C 0 1 Y N N -29.913 5.830 11.919 -5.766 0.521 2.216 C46 UE1 46 UE1 O47 O47 O 0 1 N N N -28.844 7.571 12.979 -6.583 1.025 4.402 O47 UE1 47 UE1 O48 O48 O 0 1 N N N -30.174 7.172 15.386 -8.447 2.751 3.269 O48 UE1 48 UE1 H9 H9 H 0 1 N N N -38.813 -3.915 14.018 7.294 -2.392 -0.356 H9 UE1 49 UE1 H10 H10 H 0 1 N N N -38.269 -0.332 13.235 2.332 2.112 0.635 H10 UE1 50 UE1 H11 H11 H 0 1 N N N -37.593 -0.667 10.953 2.157 2.795 3.141 H11 UE1 51 UE1 HN12 HN12 H 0 0 N N N -36.561 1.915 11.788 1.365 -0.084 -0.371 HN12 UE1 52 UE1 H13 H13 H 0 1 N N N -37.238 1.469 13.988 1.121 -0.027 2.442 H13 UE1 53 UE1 H13A H13A H 0 0 N N N -35.711 0.605 14.282 0.288 1.399 1.778 H13A UE1 54 UE1 HN15 HN15 H 0 0 N N N -35.932 -2.114 13.914 3.325 -0.550 1.309 HN15 UE1 55 UE1 H23 H23 H 0 1 N N N -34.087 0.933 18.773 9.248 0.336 -0.249 H23 UE1 56 UE1 H23A H23A H 0 0 N N N -35.595 1.161 17.825 10.284 1.637 -0.884 H23A UE1 57 UE1 H23B H23B H 0 0 N N N -35.627 0.214 19.351 9.264 1.930 0.545 H23B UE1 58 UE1 H24 H24 H 0 1 N N N -32.984 -1.243 18.887 7.466 1.479 -3.311 H24 UE1 59 UE1 H24A H24A H 0 0 N N N -34.537 -1.803 19.595 9.234 1.373 -3.136 H24A UE1 60 UE1 H24B H24B H 0 0 N N N -33.801 -2.698 18.222 8.197 0.073 -2.500 H24B UE1 61 UE1 HN28 HN28 H 0 0 N N N -36.473 -7.791 17.082 2.574 -3.464 2.435 HN28 UE1 62 UE1 HN2A HN2A H 0 0 N N N -37.945 -8.370 16.679 3.389 -4.925 2.279 HN2A UE1 63 UE1 HN31 HN31 H 0 0 N N N -35.414 1.974 10.168 -0.071 -1.481 -1.569 HN31 UE1 64 UE1 H36 H36 H 0 1 N N N -28.825 4.838 10.086 -6.072 1.856 -1.677 H36 UE1 65 UE1 H36A H36A H 0 0 N N N -28.205 3.128 10.067 -5.257 1.293 -3.155 H36A UE1 66 UE1 H37 H37 H 0 1 N N N -28.794 3.042 7.635 -6.736 -0.738 -3.139 H37 UE1 67 UE1 H38 H38 H 0 1 N N N -26.843 5.294 8.356 -8.262 1.903 -3.059 H38 UE1 68 UE1 H38A H38A H 0 0 N N N -26.487 3.546 8.583 -7.295 1.336 -4.442 H38A UE1 69 UE1 HO39 HO39 H 0 0 N N N -29.071 5.063 6.572 -8.076 0.649 -0.969 HO39 UE1 70 UE1 HO40 HO40 H 0 0 N N N -25.742 4.356 6.537 -9.591 0.710 -4.645 HO40 UE1 71 UE1 H43 H43 H 0 1 N N N -31.829 5.186 15.236 -8.316 2.893 0.660 H43 UE1 72 UE1 H46 H46 H 0 1 N N N -29.375 5.992 10.997 -5.033 -0.160 2.621 H46 UE1 73 UE1 HO47 HO47 H 0 0 N N N -28.473 7.594 12.105 -7.145 0.308 4.727 HO47 UE1 74 UE1 HO48 HO48 H 0 0 N N N -29.521 7.835 15.195 -9.277 2.283 3.431 HO48 UE1 75 # # 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 UE1 N1 C2 SING N N 1 UE1 N1 N5 SING N N 2 UE1 N1 S32 SING N N 3 UE1 C2 N3 SING N N 4 UE1 C2 O35 DOUB N N 5 UE1 N3 C4 SING N N 6 UE1 N3 C36 SING N N 7 UE1 C4 N5 DOUB N N 8 UE1 C4 C41 SING N N 9 UE1 N6 C7 DOUB Y N 10 UE1 N6 C27 SING Y N 11 UE1 C7 S8 SING Y N 12 UE1 C7 N28 SING N N 13 UE1 S8 C9 SING Y N 14 UE1 C9 C27 DOUB Y N 15 UE1 C10 C11 SING N N 16 UE1 C10 C13 SING N N 17 UE1 C10 N15 SING N N 18 UE1 C11 O14 DOUB N N 19 UE1 N12 C13 SING N N 20 UE1 N12 C29 SING N N 21 UE1 N15 C16 SING N N 22 UE1 C16 O17 DOUB N N 23 UE1 C16 C18 SING N N 24 UE1 C18 N19 DOUB N Z 25 UE1 C18 C27 SING N N 26 UE1 N19 O20 SING N N 27 UE1 O20 C21 SING N N 28 UE1 C21 C22 SING N N 29 UE1 C21 C23 SING N N 30 UE1 C21 C24 SING N N 31 UE1 C22 O25 DOUB N N 32 UE1 C22 O26 SING N N 33 UE1 C29 O30 DOUB N N 34 UE1 C29 N31 SING N N 35 UE1 N31 S32 SING N N 36 UE1 S32 O33 DOUB N N 37 UE1 S32 O34 DOUB N N 38 UE1 C36 C37 SING N N 39 UE1 C37 C38 SING N N 40 UE1 C37 O39 SING N N 41 UE1 C38 O40 SING N N 42 UE1 C41 N42 DOUB Y N 43 UE1 C41 C46 SING Y N 44 UE1 N42 C43 SING Y N 45 UE1 C43 C44 DOUB Y N 46 UE1 C44 C45 SING Y N 47 UE1 C44 O48 SING N N 48 UE1 C45 C46 DOUB Y N 49 UE1 C45 O47 SING N N 50 UE1 C9 H9 SING N N 51 UE1 C10 H10 SING N N 52 UE1 C11 H11 SING N N 53 UE1 N12 HN12 SING N N 54 UE1 C13 H13 SING N N 55 UE1 C13 H13A SING N N 56 UE1 N15 HN15 SING N N 57 UE1 C23 H23 SING N N 58 UE1 C23 H23A SING N N 59 UE1 C23 H23B SING N N 60 UE1 C24 H24 SING N N 61 UE1 C24 H24A SING N N 62 UE1 C24 H24B SING N N 63 UE1 N28 HN28 SING N N 64 UE1 N28 HN2A SING N N 65 UE1 N31 HN31 SING N N 66 UE1 C36 H36 SING N N 67 UE1 C36 H36A SING N N 68 UE1 C37 H37 SING N N 69 UE1 C38 H38 SING N N 70 UE1 C38 H38A SING N N 71 UE1 O39 HO39 SING N N 72 UE1 O40 HO40 SING N N 73 UE1 C43 H43 SING N N 74 UE1 C46 H46 SING N N 75 UE1 O47 HO47 SING N N 76 UE1 O48 HO48 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 UE1 SMILES ACDLabs 12.01 "O=C1N(C(=NN1S(=O)(=O)NC(=O)NCC(C=O)NC(=O)C(=N\OC(C([O-])=O)(C)C)/c2nc(sc2)N)c3ncc(O)c(O)c3)CC(O)CO" UE1 InChI InChI 1.03 "InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)46-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21(42)31-48(44,45)33-22(43)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,27,39)(H,40,41)(H2,26,31,42)/p-1/b30-16-/t10-,11+/m0/s1" UE1 InChIKey InChI 1.03 CVHWOSQJHWFYSJ-DXKYJFGHSA-M UE1 SMILES_CANONICAL CACTVS 3.370 "CC(C)(O\N=C(/C(=O)N[C@@H](CNC(=O)N[S](=O)(=O)N1N=C(N(C[C@@H](O)CO)C1=O)c2cc(O)c(O)cn2)C=O)c3csc(N)n3)C([O-])=O" UE1 SMILES CACTVS 3.370 "CC(C)(ON=C(C(=O)N[CH](CNC(=O)N[S](=O)(=O)N1N=C(N(C[CH](O)CO)C1=O)c2cc(O)c(O)cn2)C=O)c3csc(N)n3)C([O-])=O" UE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C(=O)[O-])O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CNC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)c3cc(c(cn3)O)O)C[C@H](CO)O)C=O" UE1 SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C(=O)[O-])ON=C(c1csc(n1)N)C(=O)NC(CNC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)c3cc(c(cn3)O)O)CC(CO)O)C=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 UE1 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate" UE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-1-[[4-[(2R)-2,3-bis(oxidanyl)propyl]-3-[4,5-bis(oxidanyl)pyridin-2-yl]-5-oxidanylidene-1,2,4-triazol-1-yl]sulfonylcarbamoylamino]-3-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UE1 "Create component" 2011-11-14 RCSB UE1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UE1 _pdbx_chem_comp_synonyms.name "MC-1 (open form)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##