data_MXP # _chem_comp.id MXP _chem_comp.name "Myxopyronin B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C23 H31 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-16 _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 417.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXP _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 3EQL _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 MXP O1 O1 O 0 1 N N N -11.715 57.237 2.841 0.797 -0.022 -0.789 O1 MXP 1 MXP C1 C1 C 0 1 N N N -9.346 57.716 2.535 0.809 2.320 -0.625 C1 MXP 2 MXP N1 N1 N 0 1 N N N -7.306 53.701 7.988 8.163 -0.329 0.549 N1 MXP 3 MXP C2 C2 C 0 1 N N N -9.625 59.097 2.560 -0.452 2.305 -0.001 C2 MXP 4 MXP C3 C3 C 0 1 N N N -10.986 59.582 2.687 -1.077 1.067 0.219 C3 MXP 5 MXP O2 O2 O 0 1 N N N -8.578 59.997 2.423 -1.048 3.457 0.379 O2 MXP 6 MXP C4 C4 C 0 1 N N N -12.013 58.608 2.814 -0.408 -0.110 -0.199 C4 MXP 7 MXP C5 C5 C 0 1 N N N -10.374 56.768 2.686 1.390 1.161 -0.998 C5 MXP 8 MXP C6 C6 C 0 1 N N N -11.158 61.164 2.671 -2.393 0.994 0.867 C6 MXP 9 MXP C7 C7 C 0 1 N N N -11.849 61.595 3.967 -3.557 0.534 0.109 C7 MXP 10 MXP O3 O3 O 0 1 N N N -13.170 58.977 2.884 -0.923 -1.199 -0.023 O3 MXP 11 MXP C8 C8 C 0 1 N N N -11.048 61.292 5.098 -4.784 0.550 0.678 C8 MXP 12 MXP C9 C9 C 0 1 N N N -11.666 61.693 6.471 -5.947 0.090 -0.080 C9 MXP 13 MXP C10 C10 C 0 1 N N N -11.067 61.154 7.619 -7.158 0.106 0.482 C10 MXP 14 MXP C11 C11 C 0 1 N N N -11.550 61.472 9.006 -8.357 -0.368 -0.299 C11 MXP 15 MXP C12 C12 C 0 1 N N N -11.311 62.861 9.582 -8.627 -1.839 0.026 C12 MXP 16 MXP C13 C13 C 0 1 N N N -12.471 63.829 9.392 -9.844 -2.320 -0.767 C13 MXP 17 MXP C14 C14 C 0 1 N N N -12.396 65.265 9.888 -10.115 -3.791 -0.442 C14 MXP 18 MXP C15 C15 C 0 1 N N N -13.192 62.283 4.015 -3.388 0.041 -1.305 C15 MXP 19 MXP C16 C16 C 0 1 N N N -9.887 60.175 7.526 -7.326 0.599 1.896 C16 MXP 20 MXP C17 C17 C 0 1 N N N -10.110 55.251 2.667 2.741 1.197 -1.665 C17 MXP 21 MXP C18 C18 C 0 1 N N N -8.915 54.910 3.574 3.834 0.991 -0.614 C18 MXP 22 MXP C19 C19 C 0 1 N N N -9.300 54.610 5.025 5.206 1.028 -1.291 C19 MXP 23 MXP C20 C20 C 0 1 N N N -8.046 54.297 5.813 6.283 0.825 -0.256 C20 MXP 24 MXP C21 C21 C 0 1 N N N -8.301 54.008 7.134 7.168 -0.141 -0.407 C21 MXP 25 MXP C22 C22 C 0 1 N N N -7.486 53.401 9.284 9.068 -1.315 0.395 C22 MXP 26 MXP C23 C23 C 0 1 N N N -6.400 52.784 11.255 10.971 -2.579 1.088 C23 MXP 27 MXP O4 O4 O 0 1 N N N -10.751 61.698 1.653 -2.515 1.317 2.036 O4 MXP 28 MXP O5 O5 O 0 1 N N N -6.411 53.131 9.922 10.030 -1.497 1.319 O5 MXP 29 MXP O6 O6 O 0 1 N N N -8.672 53.404 9.794 9.017 -2.041 -0.578 O6 MXP 30 MXP H1 H1 H 0 1 N N N -8.329 57.381 2.398 1.312 3.258 -0.806 H1 MXP 31 MXP HN1 HN1 H 0 1 N N N -6.371 53.696 7.633 8.205 0.250 1.326 HN1 MXP 32 MXP HO2 HO2 H 0 1 N N N -8.455 60.203 1.504 -0.532 4.251 0.182 HO2 MXP 33 MXP H8 H8 H 0 1 N N N -10.081 60.818 5.014 -4.904 0.903 1.692 H8 MXP 34 MXP H9 H9 H 0 1 N N N -12.516 62.356 6.536 -5.827 -0.263 -1.093 H9 MXP 35 MXP H11 H11 H 0 1 N N N -12.640 61.327 8.993 -9.227 0.230 -0.027 H11 MXP 36 MXP H11A H11A H 0 0 N N N -10.954 60.811 9.652 -8.161 -0.261 -1.366 H11A MXP 37 MXP H12 H12 H 0 1 N N N -11.136 62.753 10.663 -7.757 -2.437 -0.246 H12 MXP 38 MXP H12A H12A H 0 0 N N N -10.453 63.285 9.040 -8.823 -1.946 1.092 H12A MXP 39 MXP H13 H13 H 0 1 N N N -12.625 63.898 8.305 -10.714 -1.722 -0.495 H13 MXP 40 MXP H13A H13A H 0 0 N N N -13.259 63.393 10.023 -9.649 -2.213 -1.834 H13A MXP 41 MXP H14 H14 H 0 1 N N N -12.378 65.273 10.988 -9.245 -4.389 -0.714 H14 MXP 42 MXP H14A H14A H 0 0 N N N -11.481 65.738 9.503 -10.310 -3.898 0.624 H14A MXP 43 MXP H14B H14B H 0 0 N N N -13.275 65.822 9.532 -10.982 -4.134 -1.007 H14B MXP 44 MXP H15 H15 H 0 1 N N N -13.482 62.450 5.063 -3.293 -1.044 -1.303 H15 MXP 45 MXP H15A H15A H 0 0 N N N -13.127 63.250 3.494 -4.259 0.328 -1.896 H15A MXP 46 MXP H15B H15B H 0 0 N N N -13.946 61.650 3.523 -2.492 0.484 -1.740 H15B MXP 47 MXP H16 H16 H 0 1 N N N -9.686 59.941 6.470 -7.516 1.672 1.887 H16 MXP 48 MXP H16A H16A H 0 0 N N N -8.994 60.634 7.976 -8.167 0.085 2.362 H16A MXP 49 MXP H16B H16B H 0 0 N N N -10.136 59.249 8.066 -6.417 0.396 2.462 H16B MXP 50 MXP H17 H17 H 0 1 N N N -11.004 54.723 3.031 2.800 0.405 -2.410 H17 MXP 51 MXP H17A H17A H 0 0 N N N -9.881 54.938 1.637 2.881 2.163 -2.149 H17A MXP 52 MXP H18 H18 H 0 1 N N N -8.420 54.018 3.163 3.776 1.784 0.132 H18 MXP 53 MXP H18A H18A H 0 0 N N N -8.263 55.796 3.592 3.694 0.025 -0.129 H18A MXP 54 MXP H19 H19 H 0 1 N N N -9.802 55.485 5.462 5.265 0.235 -2.037 H19 MXP 55 MXP H19A H19A H 0 0 N N N -9.984 53.749 5.057 5.346 1.994 -1.776 H19A MXP 56 MXP H20 H20 H 0 1 N N N -7.055 54.300 5.383 6.329 1.469 0.609 H20 MXP 57 MXP H21 H21 H 0 1 N N N -9.319 54.028 7.493 7.122 -0.786 -1.272 H21 MXP 58 MXP H23 H23 H 0 1 N N N -6.397 51.688 11.349 10.432 -3.525 1.037 H23 MXP 59 MXP H23A H23A H 0 0 N N N -5.499 53.195 11.733 11.496 -2.409 0.148 H23A MXP 60 MXP H23B H23B H 0 0 N N N -7.295 53.192 11.747 11.691 -2.615 1.906 H23B MXP 61 # # 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 MXP O1 C4 SING N N 1 MXP O1 C5 SING N N 2 MXP C1 C2 SING N N 3 MXP C1 C5 DOUB N N 4 MXP N1 C21 SING N N 5 MXP N1 C22 SING N N 6 MXP C2 C3 DOUB N N 7 MXP C2 O2 SING N N 8 MXP C3 C4 SING N N 9 MXP C3 C6 SING N N 10 MXP C4 O3 DOUB N N 11 MXP C5 C17 SING N N 12 MXP C6 C7 SING N N 13 MXP C6 O4 DOUB N N 14 MXP C7 C8 DOUB N N 15 MXP C7 C15 SING N N 16 MXP C8 C9 SING N N 17 MXP C9 C10 DOUB N E 18 MXP C10 C11 SING N N 19 MXP C10 C16 SING N N 20 MXP C11 C12 SING N N 21 MXP C12 C13 SING N E 22 MXP C13 C14 SING N N 23 MXP C17 C18 SING N N 24 MXP C18 C19 SING N N 25 MXP C19 C20 SING N N 26 MXP C20 C21 DOUB N N 27 MXP C22 O5 SING N N 28 MXP C22 O6 DOUB N N 29 MXP C23 O5 SING N N 30 MXP C1 H1 SING N N 31 MXP N1 HN1 SING N N 32 MXP O2 HO2 SING N N 33 MXP C8 H8 SING N N 34 MXP C9 H9 SING N N 35 MXP C11 H11 SING N N 36 MXP C11 H11A SING N N 37 MXP C12 H12 SING N N 38 MXP C12 H12A SING N N 39 MXP C13 H13 SING N N 40 MXP C13 H13A SING N N 41 MXP C14 H14 SING N N 42 MXP C14 H14A SING N N 43 MXP C14 H14B SING N N 44 MXP C15 H15 SING N N 45 MXP C15 H15A SING N N 46 MXP C15 H15B SING N N 47 MXP C16 H16 SING N N 48 MXP C16 H16A SING N N 49 MXP C16 H16B SING N N 50 MXP C17 H17 SING N N 51 MXP C17 H17A SING N N 52 MXP C18 H18 SING N E 53 MXP C18 H18A SING N N 54 MXP C19 H19 SING N N 55 MXP C19 H19A SING N N 56 MXP C20 H20 SING N N 57 MXP C21 H21 SING N N 58 MXP C23 H23 SING N N 59 MXP C23 H23A SING N N 60 MXP C23 H23B SING N N 61 # # 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 MXP SMILES ACDLabs 10.04 "O=C(C1=C(O)C=C(OC1=O)CCC\C=C\NC(=O)OC)\C(=C\C=C(/C)CCCC)C" MXP SMILES_CANONICAL CACTVS 3.341 "CCCC/C(C)=C/C=C(C)/C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)OC1=O" MXP SMILES CACTVS 3.341 "CCCCC(C)=CC=C(C)C(=O)C1=C(O)C=C(CCCC=CNC(=O)OC)OC1=O" MXP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)CCC\C=C\NC(=O)OC)O)/C" MXP SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)CCCC=CNC(=O)OC)O)C" MXP InChI InChI 1.03 "InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+" MXP InChIKey InChI 1.03 QBIHIGNYQFSBGW-NOTXRLOZSA-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 MXP "SYSTEMATIC NAME" ACDLabs 10.04 "methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate" MXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxo-pyran-2-yl]pent-1-enyl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MXP "Create component" 2008-10-16 RCSB MXP "Modify descriptor" 2011-06-04 RCSB MXP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MXP _pdbx_chem_comp_synonyms.name "methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##