data_Q9E
#

_chem_comp.id                                   Q9E
_chem_comp.name                                 "(5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H30 N4 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(5~{S},8~{R})-8-[[(2~{S})-1-ethanoyl-2,3-dihydropyrrol-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-28
_chem_comp.pdbx_modified_date                   2021-02-07
_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                       490.573
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q9E
_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       6Z6A
_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
Q9E  C1   C1   C  0  1  Y  N  N  -25.908  21.668  -19.382   6.095  -2.384   0.519  C1   Q9E   1  
Q9E  C2   C2   C  0  1  Y  N  N  -26.620  22.041  -20.507   6.647  -1.401  -0.283  C2   Q9E   2  
Q9E  C3   C3   C  0  1  Y  N  N  -24.525  21.629  -19.405   4.725  -2.529   0.588  C3   Q9E   3  
Q9E  C7   C4   C  0  1  N  N  N  -22.324  21.839  -20.427   2.426  -1.866  -0.097  C7   Q9E   4  
Q9E  C8   C5   C  0  1  N  N  N  -20.421  23.846  -23.401   0.125  -0.176   0.379  C8   Q9E   5  
Q9E  C9   C6   C  0  1  N  N  N  -19.259  21.354  -24.948  -2.820  -1.300   0.086  C9   Q9E   6  
Q9E  C10  C7   C  0  1  N  N  N  -21.491  24.744  -26.643   0.327   2.750   0.728  C10  Q9E   7  
Q9E  C11  C8   C  0  1  N  N  N  -20.763  20.921  -27.569  -5.010   0.740  -0.577  C11  Q9E   8  
Q9E  C12  C9   C  0  1  N  N  N  -23.898  22.741  -23.029   3.579   0.308  -1.662  C12  Q9E   9  
Q9E  C13  C10  C  0  1  N  N  N  -17.564  19.198  -26.891  -6.238  -2.601   0.329  C13  Q9E  10  
Q9E  C14  C11  C  0  1  N  N  N  -18.159  19.240  -25.507  -4.747  -2.749   0.735  C14  Q9E  11  
Q9E  C15  C12  C  0  1  N  N  N  -18.552  19.856  -27.832  -6.159  -1.487  -0.744  C15  Q9E  12  
Q9E  C16  C13  C  0  1  N  N  N  -20.337  22.220  -21.475   0.462  -2.530   1.160  C16  Q9E  13  
Q9E  C19  C14  C  0  1  N  N  S  -19.455  20.024  -25.605  -4.220  -1.302   0.646  C19  Q9E  14  
Q9E  C20  C15  C  0  1  N  N  S  -21.812  24.852  -25.163   0.084   2.087  -0.597  C20  Q9E  15  
Q9E  C21  C16  C  0  1  N  N  N  -22.054  20.172  -27.401  -6.007   1.369  -1.515  C21  Q9E  16  
Q9E  C22  C17  C  0  1  N  N  N  -18.999  25.186  -26.267   0.135   4.910  -0.384  C22  Q9E  17  
Q9E  N25  N1   N  0  1  N  N  N  -19.644  20.321  -27.012  -5.119  -0.564  -0.253  N25  Q9E  18  
Q9E  N26  N2   N  0  1  N  N  N  -20.068  21.493  -23.832  -1.775  -1.591   0.885  N26  Q9E  19  
Q9E  O28  O1   O  0  1  N  N  N  -21.785  21.024  -19.691   1.746  -1.681  -1.079  O28  Q9E  20  
Q9E  C4   C18  C  0  1  Y  N  N  -25.912  22.375  -21.650   5.828  -0.537  -0.986  C4   Q9E  21  
Q9E  C5   C19  C  0  1  Y  N  N  -23.816  21.957  -20.554   3.893  -1.692  -0.156  C5   Q9E  22  
Q9E  C6   C20  C  0  1  Y  N  N  -24.519  22.341  -21.708   4.456  -0.665  -0.916  C6   Q9E  23  
Q9E  C17  C21  C  0  1  N  N  N  -23.320  24.734  -24.986   1.358   2.062  -1.438  C17  Q9E  24  
Q9E  C18  C22  C  0  1  N  N  R  -19.850  22.559  -22.874  -0.412  -1.589   0.340  C18  Q9E  25  
Q9E  C23  C23  C  0  1  N  N  N  -19.923  25.043  -28.494   0.586   4.742   2.108  C23  Q9E  26  
Q9E  N24  N3   N  0  1  N  N  N  -21.141  23.720  -24.567  -0.457   0.725  -0.461  N24  Q9E  27  
Q9E  N27  N4   N  0  1  N  N  N  -20.189  25.038  -27.080   0.349   4.095   0.815  N27  Q9E  28  
Q9E  O29  O2   O  0  1  N  N  N  -20.251  24.901  -22.810   1.021   0.096   1.143  O29  Q9E  29  
Q9E  O30  O3   O  0  1  N  N  N  -18.492  22.191  -25.405  -2.635  -1.037  -1.083  O30  Q9E  30  
Q9E  O31  O4   O  0  1  N  N  N  -22.371  24.418  -27.429   0.504   2.075   1.720  O31  Q9E  31  
Q9E  O32  O5   O  0  1  N  N  N  -20.726  21.965  -28.198  -4.110   1.407  -0.112  O32  Q9E  32  
Q9E  O33  O6   O  0  1  N  N  N  -21.638  22.738  -21.179   1.862  -2.209   1.073  O33  Q9E  33  
Q9E  S34  S1   S  0  1  N  N  N  -23.827  24.548  -23.256   2.737   1.390  -0.474  S34  Q9E  34  
Q9E  H1   H1   H  0  1  N  N  N  -26.436  21.405  -18.477   6.737  -3.040   1.088  H1   Q9E  35  
Q9E  H2   H2   H  0  1  N  N  N  -27.700  22.071  -20.495   7.720  -1.305  -0.354  H2   Q9E  36  
Q9E  H3   H3   H  0  1  N  N  N  -23.987  21.339  -18.514   4.295  -3.295   1.217  H3   Q9E  37  
Q9E  H4   H4   H  0  1  N  N  N  -24.496  22.307  -23.844   4.198   0.916  -2.326  H4   Q9E  38  
Q9E  H5   H5   H  0  1  N  N  N  -22.874  22.341  -23.072   2.843  -0.231  -2.254  H5   Q9E  39  
Q9E  H6   H6   H  0  1  N  N  N  -17.394  18.155  -27.195  -6.620  -3.528  -0.098  H6   Q9E  40  
Q9E  H7   H7   H  0  1  N  N  N  -18.361  18.219  -25.152  -4.661  -3.129   1.753  H7   Q9E  41  
Q9E  H8   H8   H  0  1  N  N  N  -17.467  19.739  -24.813  -4.220  -3.399   0.036  H8   Q9E  42  
Q9E  H9   H9   H  0  1  N  N  N  -18.915  19.128  -28.573  -5.869  -1.907  -1.707  H9   Q9E  43  
Q9E  H10  H10  H  0  1  N  N  N  -20.367  21.125  -21.373   0.144  -2.486   2.209  H10  Q9E  44  
Q9E  H11  H11  H  0  1  N  N  N  -19.624  22.636  -20.748   0.306  -3.558   0.810  H11  Q9E  45  
Q9E  H12  H12  H  0  1  N  N  N  -20.300  19.470  -25.170  -4.224  -0.844   1.635  H12  Q9E  46  
Q9E  H13  H13  H  0  1  N  N  N  -21.447  25.806  -24.754  -0.663   2.695  -1.143  H13  Q9E  47  
Q9E  H14  H14  H  0  1  N  N  N  -22.862  20.714  -27.913  -6.735   0.621  -1.827  H14  Q9E  48  
Q9E  H15  H15  H  0  1  N  N  N  -21.954  19.167  -27.836  -6.519   2.186  -1.007  H15  Q9E  49  
Q9E  H16  H16  H  0  1  N  N  N  -22.291  20.086  -26.330  -5.486   1.756  -2.391  H16  Q9E  50  
Q9E  H17  H17  H  0  1  N  N  N  -19.277  25.173  -25.203   0.187   5.966  -0.119  H17  Q9E  51  
Q9E  H18  H18  H  0  1  N  N  N  -18.308  24.356  -26.475   0.904   4.681  -1.121  H18  Q9E  52  
Q9E  H19  H19  H  0  1  N  N  N  -18.508  26.141  -26.506  -0.847   4.689  -0.803  H19  Q9E  53  
Q9E  H20  H20  H  0  1  N  N  N  -20.816  20.846  -23.685  -1.923  -1.801   1.820  H20  Q9E  54  
Q9E  H21  H21  H  0  1  N  N  N  -26.461  22.674  -22.531   6.263   0.239  -1.600  H21  Q9E  55  
Q9E  H22  H22  H  0  1  N  N  N  -23.791  25.641  -25.392   1.198   1.443  -2.323  H22  Q9E  56  
Q9E  H23  H23  H  0  1  N  N  N  -23.670  23.856  -25.549   1.601   3.078  -1.759  H23  Q9E  57  
Q9E  H24  H24  H  0  1  N  N  N  -18.763  22.708  -22.796  -0.447  -1.928  -0.697  H24  Q9E  58  
Q9E  H25  H25  H  0  1  N  N  N  -18.865  25.289  -28.668   1.656   4.898   2.245  H25  Q9E  59  
Q9E  H26  H26  H  0  1  N  N  N  -20.141  24.049  -28.912   0.072   5.703   2.133  H26  Q9E  60  
Q9E  H27  H27  H  0  1  N  N  N  -20.560  25.794  -28.984   0.206   4.106   2.907  H27  Q9E  61  
Q9E  H28  H28  H  0  1  N  N  N  -21.201  22.826  -25.011  -1.249   0.454  -0.983  H28  Q9E  62  
Q9E  H29  H29  H  0  1  N  N  N  -16.610  19.745  -26.906  -6.844  -2.285   1.178  H29  Q9E  63  
Q9E  H30  H30  H  0  1  N  N  N  -18.078  20.702  -28.351  -7.115  -0.971  -0.826  H30  Q9E  64  
#   #
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
Q9E  C23  N27  SING  N  N   1  
Q9E  O32  C11  DOUB  N  N   2  
Q9E  C15  N25  SING  N  N   3  
Q9E  C15  C13  SING  N  N   4  
Q9E  C11  C21  SING  N  N   5  
Q9E  C11  N25  SING  N  N   6  
Q9E  O31  C10  DOUB  N  N   7  
Q9E  N27  C10  SING  N  N   8  
Q9E  N27  C22  SING  N  N   9  
Q9E  N25  C19  SING  N  N  10  
Q9E  C13  C14  SING  N  N  11  
Q9E  C10  C20  SING  N  N  12  
Q9E  C19  C14  SING  N  N  13  
Q9E  C19  C9   SING  N  N  14  
Q9E  O30  C9   DOUB  N  N  15  
Q9E  C20  C17  SING  N  N  16  
Q9E  C20  N24  SING  N  N  17  
Q9E  C17  S34  SING  N  N  18  
Q9E  C9   N26  SING  N  N  19  
Q9E  N24  C8   SING  N  N  20  
Q9E  N26  C18  SING  N  N  21  
Q9E  C8   C18  SING  N  N  22  
Q9E  C8   O29  DOUB  N  N  23  
Q9E  S34  C12  SING  N  N  24  
Q9E  C12  C6   SING  N  N  25  
Q9E  C18  C16  SING  N  N  26  
Q9E  C6   C4   DOUB  Y  N  27  
Q9E  C6   C5   SING  Y  N  28  
Q9E  C4   C2   SING  Y  N  29  
Q9E  C16  O33  SING  N  N  30  
Q9E  O33  C7   SING  N  N  31  
Q9E  C5   C7   SING  N  N  32  
Q9E  C5   C3   DOUB  Y  N  33  
Q9E  C2   C1   DOUB  Y  N  34  
Q9E  C7   O28  DOUB  N  N  35  
Q9E  C3   C1   SING  Y  N  36  
Q9E  C1   H1   SING  N  N  37  
Q9E  C2   H2   SING  N  N  38  
Q9E  C3   H3   SING  N  N  39  
Q9E  C12  H4   SING  N  N  40  
Q9E  C12  H5   SING  N  N  41  
Q9E  C13  H6   SING  N  N  42  
Q9E  C14  H7   SING  N  N  43  
Q9E  C14  H8   SING  N  N  44  
Q9E  C15  H9   SING  N  N  45  
Q9E  C16  H10  SING  N  N  46  
Q9E  C16  H11  SING  N  N  47  
Q9E  C19  H12  SING  N  N  48  
Q9E  C20  H13  SING  N  N  49  
Q9E  C21  H14  SING  N  N  50  
Q9E  C21  H15  SING  N  N  51  
Q9E  C21  H16  SING  N  N  52  
Q9E  C22  H17  SING  N  N  53  
Q9E  C22  H18  SING  N  N  54  
Q9E  C22  H19  SING  N  N  55  
Q9E  N26  H20  SING  N  N  56  
Q9E  C4   H21  SING  N  N  57  
Q9E  C17  H22  SING  N  N  58  
Q9E  C17  H23  SING  N  N  59  
Q9E  C18  H24  SING  N  N  60  
Q9E  C23  H25  SING  N  N  61  
Q9E  C23  H26  SING  N  N  62  
Q9E  C23  H27  SING  N  N  63  
Q9E  N24  H28  SING  N  N  64  
Q9E  C13  H29  SING  N  N  65  
Q9E  C15  H30  SING  N  N  66  
#   #
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
Q9E  InChI             InChI                 1.03   "InChI=1S/C23H30N4O6S/c1-14(28)27-10-6-9-19(27)21(30)24-17-11-33-23(32)16-8-5-4-7-15(16)12-34-13-18(25-20(17)29)22(31)26(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,29)/t17-,18-,19+/m1/s1"  
Q9E  InChIKey          InChI                 1.03   URYMNBQTISFUDY-QRVBRYPASA-N  
Q9E  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N1"  
Q9E  SMILES            CACTVS                3.385  "CN(C)C(=O)[CH]1CSCc2ccccc2C(=O)OC[CH](NC(=O)[CH]3CCCN3C(C)=O)C(=O)N1"  
Q9E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C"  
Q9E  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc3CSCC(NC2=O)C(=O)N(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          Q9E
_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       "(5~{S},8~{R})-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q9E  "Create component"    2020-05-28  PDBE  
Q9E  "Initial release"     2020-12-30  RCSB  
Q9E  "Other modification"  2021-02-07  PDBE  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  Q9E  155289301                                                                                                                                                                                            PUBCHEM  ?  
2  Q9E  "(5~{S},8~{R})-8-[[(2~{S})-1-ethanoyl-2,3-dihydropyrrol-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide"  PUBCHEM  ?  
##
