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        ?
##
