data_QEY
#

_chem_comp.id                                   QEY
_chem_comp.name                                 "methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H29 Cl F N7 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-18
_chem_comp.pdbx_modified_date                   2019-12-20
_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                       606.047
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QEY
_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       5QTT
_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
QEY  C18  C1   C   0  1  N  N  N  43.107  -24.202  29.833   -3.944  -2.478  -0.554  C18  QEY   1  
QEY  C17  C2   C   0  1  Y  N  N  42.587  -21.141  29.030   -2.096  -1.094   0.337  C17  QEY   2  
QEY  C16  C3   C   0  1  Y  N  N  43.956  -21.180  28.780   -2.967  -0.383   1.164  C16  QEY   3  
QEY  C15  C4   C   0  1  Y  N  N  44.375  -20.966  27.466   -2.595  -0.197   2.506  C15  QEY   4  
QEY  C19  C5   C   0  1  N  N  N  49.031  -22.027  32.994   -7.953   3.319  -0.424  C19  QEY   5  
QEY  C22  C6   C   0  1  N  N  N  50.887  -22.075  34.461   -9.156   5.364  -0.683  C22  QEY   6  
QEY  C23  C7   C   0  1  N  N  N  39.750  -22.531  27.572   -0.210  -3.850   0.153  C23  QEY   7  
QEY  C24  C8   C   0  1  N  N  N  40.526  -23.763  28.037   -1.094  -4.365  -0.984  C24  QEY   8  
QEY  C11  C9   C   0  1  N  N  S  40.222  -21.209  28.182    0.029  -2.349  -0.027  C11  QEY   9  
QEY  C34  C10  C   0  1  Y  N  N  35.325  -15.027  28.432    7.688   0.804  -0.185  C34  QEY  10  
QEY  C33  C11  C   0  1  Y  N  N  34.673  -13.855  28.746    8.733   1.693  -0.370  C33  QEY  11  
QEY  CL1  CL1  CL  0  0  N  N  N  33.332  -13.884  29.847   10.319   1.101  -0.756  CL1  QEY  12  
QEY  C2   C12  C   0  1  Y  N  N  44.698  -22.570  30.789   -4.898  -0.295  -0.467  C2   QEY  13  
QEY  C3   C13  C   0  1  Y  N  N  44.925  -21.533  29.855   -4.249   0.176   0.681  C3   QEY  14  
QEY  C4   C14  C   0  1  Y  N  N  46.142  -20.847  29.907   -4.842   1.198   1.434  C4   QEY  15  
QEY  C5   C15  C   0  1  Y  N  N  47.105  -21.175  30.844   -6.009   1.789   1.008  C5   QEY  16  
QEY  C6   C16  C   0  1  Y  N  N  46.864  -22.180  31.783   -6.613   1.370  -0.173  C6   QEY  17  
QEY  C7   C17  C   0  1  Y  N  N  45.667  -22.895  31.734   -6.058   0.332  -0.904  C7   QEY  18  
QEY  N8   N1   N   0  1  N  N  N  43.484  -23.310  30.781   -4.429  -1.394  -1.193  N8   QEY  19  
QEY  N9   N2   N   0  1  N  N  N  47.769  -22.500  32.826   -7.779   1.997  -0.622  N9   QEY  20  
QEY  C10  C18  C   0  1  Y  N  N  41.700  -20.954  27.981   -0.917  -1.582   0.860  C10  QEY  21  
QEY  N12  N3   N   0  1  N  N  N  39.468  -20.098  27.624    1.411  -2.027   0.338  N12  QEY  22  
QEY  N13  N4   N   0  1  Y  N  N  42.100  -20.727  26.718   -0.604  -1.384   2.127  N13  QEY  23  
QEY  C14  C19  C   0  1  Y  N  N  43.425  -20.749  26.484   -1.397  -0.719   2.945  C14  QEY  24  
QEY  O20  O1   O   0  1  N  N  N  49.642  -21.331  32.214   -7.135   3.950   0.214  O20  QEY  25  
QEY  O21  O2   O   0  1  N  N  N  49.535  -22.493  34.146   -9.033   3.939  -0.935  O21  QEY  26  
QEY  C25  C20  C   0  1  N  N  N  40.587  -23.968  29.562   -2.532  -4.516  -0.485  C25  QEY  27  
QEY  C26  C21  C   0  1  N  N  R  41.750  -24.848  30.056   -3.464  -3.665  -1.350  C26  QEY  28  
QEY  O27  O3   O   0  1  N  N  N  43.781  -24.435  28.832   -3.889  -2.497   0.658  O27  QEY  29  
QEY  C28  C22  C   0  1  N  N  N  41.706  -26.240  29.423   -4.665  -4.506  -1.786  C28  QEY  30  
QEY  C29  C23  C   0  1  N  N  N  39.225  -18.986  28.329    2.010  -0.940  -0.186  C29  QEY  31  
QEY  O30  O4   O   0  1  N  N  N  39.742  -18.741  29.416    1.403  -0.225  -0.961  O30  QEY  32  
QEY  C31  C24  C   0  1  Y  N  N  36.249  -12.631  27.419    7.252   3.529   0.060  C31  QEY  33  
QEY  C32  C25  C   0  1  Y  N  N  35.116  -12.651  28.224    8.514   3.054  -0.248  C32  QEY  34  
QEY  C35  C26  C   0  1  Y  N  N  36.440  -15.005  27.619    6.418   1.281   0.118  C35  QEY  35  
QEY  C36  C27  C   0  1  Y  N  N  36.931  -13.803  27.122    6.203   2.648   0.235  C36  QEY  36  
QEY  N37  N5   N   0  1  Y  N  N  37.144  -16.213  27.430    5.357   0.384   0.306  N37  QEY  37  
QEY  C38  C28  C   0  1  Y  N  N  37.913  -16.879  28.331    4.141   0.466  -0.278  C38  QEY  38  
QEY  C39  C29  C   0  1  Y  N  N  38.335  -18.034  27.707    3.394  -0.617   0.179  C39  QEY  39  
QEY  C40  C30  C   0  1  Y  N  N  37.731  -17.989  26.434    4.224  -1.348   1.062  C40  QEY  40  
QEY  N41  N6   N   0  1  Y  N  N  37.027  -16.892  26.251    5.380  -0.750   1.124  N41  QEY  41  
QEY  N42  N7   N   0  1  N  N  N  38.124  -16.456  29.612    3.719   1.440  -1.160  N42  QEY  42  
QEY  F43  F1   F   0  1  N  N  N  34.939  -16.176  29.007    7.901  -0.525  -0.305  F43  QEY  43  
QEY  H53  H1   H   0  1  N  N  N  42.217  -21.256  30.038   -2.342  -1.260  -0.701  H53  QEY  44  
QEY  H52  H2   H   0  1  N  N  N  45.426  -20.970  27.219   -3.238   0.345   3.183  H52  QEY  45  
QEY  H54  H3   H   0  1  N  N  N  51.193  -22.515  35.422  -10.068   5.738  -1.148  H54  QEY  46  
QEY  H55  H4   H   0  1  N  N  N  51.570  -22.415  33.668   -9.197   5.541   0.392  H55  QEY  47  
QEY  H56  H5   H   0  1  N  N  N  50.924  -20.978  34.532   -8.294   5.883  -1.103  H56  QEY  48  
QEY  H57  H6   H   0  1  N  N  N  39.847  -22.458  26.479   -0.706  -4.027   1.107  H57  QEY  49  
QEY  H58  H7   H   0  1  N  N  N  38.692  -22.672  27.838    0.745  -4.374   0.138  H58  QEY  50  
QEY  H59  H8   H   0  1  N  N  N  40.051  -24.651  27.594   -1.069  -3.658  -1.813  H59  QEY  51  
QEY  H60  H9   H   0  1  N  N  N  41.557  -23.675  27.665   -0.723  -5.333  -1.322  H60  QEY  52  
QEY  H49  H10  H   0  1  N  N  N  40.032  -21.254  29.264   -0.146  -2.076  -1.067  H49  QEY  53  
QEY  H44  H11  H   0  1  N  N  N  46.333  -20.049  29.205   -4.381   1.523   2.355  H44  QEY  54  
QEY  H45  H12  H   0  1  N  N  N  48.049  -20.651  30.849   -6.457   2.580   1.592  H45  QEY  55  
QEY  H46  H13  H   0  1  N  N  N  45.492  -23.702  32.430   -6.531   0.008  -1.819  H46  QEY  56  
QEY  H47  H14  H   0  1  N  N  N  42.853  -23.159  31.542   -4.453  -1.376  -2.162  H47  QEY  57  
QEY  H48  H15  H   0  1  N  N  N  47.442  -23.146  33.515   -8.463   1.480  -1.076  H48  QEY  58  
QEY  H50  H16  H   0  1  N  N  N  39.122  -20.166  26.688    1.894  -2.597   0.956  H50  QEY  59  
QEY  H51  H17  H   0  1  N  N  N  43.766  -20.588  25.472   -1.103  -0.580   3.975  H51  QEY  60  
QEY  H61  H18  H   0  1  N  N  N  40.682  -22.980  30.035   -2.832  -5.562  -0.549  H61  QEY  61  
QEY  H62  H19  H   0  1  N  N  N  39.645  -24.438  29.881   -2.594  -4.184   0.551  H62  QEY  62  
QEY  H63  H20  H   0  1  N  N  N  41.621  -24.978  31.141   -2.924  -3.317  -2.231  H63  QEY  63  
QEY  H65  H21  H   0  1  N  N  N  42.549  -26.840  29.797   -5.329  -3.899  -2.403  H65  QEY  64  
QEY  H66  H22  H   0  1  N  N  N  40.759  -26.733  29.687   -4.318  -5.364  -2.362  H66  QEY  65  
QEY  H64  H23  H   0  1  N  N  N  41.779  -26.148  28.329   -5.204  -4.854  -0.905  H64  QEY  66  
QEY  H67  H24  H   0  1  N  N  N  36.603  -11.692  27.020    7.085   4.592   0.154  H67  QEY  67  
QEY  H68  H25  H   0  1  N  N  N  34.586  -11.735  28.441    9.330   3.746  -0.393  H68  QEY  68  
QEY  H69  H26  H   0  1  N  N  N  37.825  -13.782  26.517    5.219   3.021   0.475  H69  QEY  69  
QEY  H70  H27  H   0  1  N  N  N  37.834  -18.767  25.692    3.948  -2.249   1.591  H70  QEY  70  
QEY  H71  H28  H   0  1  N  N  N  38.720  -17.105  30.084    4.293   2.195  -1.360  H71  QEY  71  
QEY  H72  H29  H   0  1  N  N  N  38.557  -15.555  29.598    2.848   1.369  -1.580  H72  QEY  72  
#   #
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
QEY  N41  C40  DOUB  Y  N   1  
QEY  N41  N37  SING  Y  N   2  
QEY  C40  C39  SING  Y  N   3  
QEY  C14  N13  DOUB  Y  N   4  
QEY  C14  C15  SING  Y  N   5  
QEY  N13  C10  SING  Y  N   6  
QEY  C36  C31  DOUB  Y  N   7  
QEY  C36  C35  SING  Y  N   8  
QEY  C31  C32  SING  Y  N   9  
QEY  N37  C35  SING  N  N  10  
QEY  N37  C38  SING  Y  N  11  
QEY  C15  C16  DOUB  Y  N  12  
QEY  C23  C24  SING  N  N  13  
QEY  C23  C11  SING  N  N  14  
QEY  C35  C34  DOUB  Y  N  15  
QEY  N12  C11  SING  N  N  16  
QEY  N12  C29  SING  N  N  17  
QEY  C39  C29  SING  N  N  18  
QEY  C39  C38  DOUB  Y  N  19  
QEY  C10  C11  SING  N  N  20  
QEY  C10  C17  DOUB  Y  N  21  
QEY  C24  C25  SING  N  N  22  
QEY  C32  C33  DOUB  Y  N  23  
QEY  C29  O30  DOUB  N  N  24  
QEY  C38  N42  SING  N  N  25  
QEY  C34  C33  SING  Y  N  26  
QEY  C34  F43  SING  N  N  27  
QEY  C33  CL1  SING  N  N  28  
QEY  C16  C17  SING  Y  N  29  
QEY  C16  C3   SING  N  N  30  
QEY  O27  C18  DOUB  N  N  31  
QEY  C28  C26  SING  N  N  32  
QEY  C25  C26  SING  N  N  33  
QEY  C18  C26  SING  N  N  34  
QEY  C18  N8   SING  N  N  35  
QEY  C3   C4   DOUB  Y  N  36  
QEY  C3   C2   SING  Y  N  37  
QEY  C4   C5   SING  Y  N  38  
QEY  N8   C2   SING  N  N  39  
QEY  C2   C7   DOUB  Y  N  40  
QEY  C5   C6   DOUB  Y  N  41  
QEY  C7   C6   SING  Y  N  42  
QEY  C6   N9   SING  N  N  43  
QEY  O20  C19  DOUB  N  N  44  
QEY  N9   C19  SING  N  N  45  
QEY  C19  O21  SING  N  N  46  
QEY  O21  C22  SING  N  N  47  
QEY  C17  H53  SING  N  N  48  
QEY  C15  H52  SING  N  N  49  
QEY  C22  H54  SING  N  N  50  
QEY  C22  H55  SING  N  N  51  
QEY  C22  H56  SING  N  N  52  
QEY  C23  H57  SING  N  N  53  
QEY  C23  H58  SING  N  N  54  
QEY  C24  H59  SING  N  N  55  
QEY  C24  H60  SING  N  N  56  
QEY  C11  H49  SING  N  N  57  
QEY  C4   H44  SING  N  N  58  
QEY  C5   H45  SING  N  N  59  
QEY  C7   H46  SING  N  N  60  
QEY  N8   H47  SING  N  N  61  
QEY  N9   H48  SING  N  N  62  
QEY  N12  H50  SING  N  N  63  
QEY  C14  H51  SING  N  N  64  
QEY  C25  H61  SING  N  N  65  
QEY  C25  H62  SING  N  N  66  
QEY  C26  H63  SING  N  N  67  
QEY  C28  H65  SING  N  N  68  
QEY  C28  H66  SING  N  N  69  
QEY  C28  H64  SING  N  N  70  
QEY  C31  H67  SING  N  N  71  
QEY  C32  H68  SING  N  N  72  
QEY  C36  H69  SING  N  N  73  
QEY  C40  H70  SING  N  N  74  
QEY  N42  H71  SING  N  N  75  
QEY  N42  H72  SING  N  N  76  
#   #
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
QEY  SMILES            ACDLabs               12.01  "C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C)=O"  
QEY  InChI             InChI                 1.03   "InChI=1S/C30H29ClFN7O4/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1"  
QEY  InChIKey          InChI                 1.03   FRTBNFJMPWNSKM-ZHRRBRCNSA-N  
QEY  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1"  
QEY  SMILES            CACTVS                3.385  "COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1"  
QEY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl"  
QEY  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl"  
#   #
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
QEY  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate"  
QEY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "methyl ~{N}-[(10~{R},14~{S})-14-[[5-azanyl-1-(3-chloranyl-2-fluoranyl-phenyl)pyrazol-4-yl]carbonylamino]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-yl]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
QEY  "Create component"  2019-10-18  RCSB  
QEY  "Initial release"   2019-12-25  RCSB  
##
