data_QQK
#

_chem_comp.id                                   QQK
_chem_comp.name                                 "[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H32 Cl N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-24
_chem_comp.pdbx_modified_date                   2020-08-21
_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                       502.002
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QQK
_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       6ZUW
_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
QQK  C4   C1   C   0  1  Y  N  N  12.443  -13.371  13.588  -0.502  -0.827  -0.733  C4    QQK   1  
QQK  C5   C2   C   0  1  Y  N  N  11.529  -12.675  14.362  -0.385   0.205  -1.676  C5    QQK   2  
QQK  C7   C3   C   0  1  Y  N  N  13.446  -11.771  14.586  -2.497  -0.128  -1.224  C7    QQK   3  
QQK  C10  C4   C   0  1  N  N  R  15.727  -11.182  14.759  -4.695  -0.868  -0.401  C10   QQK   4  
QQK  C13  C5   C   0  1  Y  N  N  17.783  -11.317  11.636  -7.841   1.172  -0.844  C13   QQK   5  
QQK  C15  C6   C   0  1  Y  N  N  16.395   -9.353  11.480  -7.778   0.353   1.406  C15   QQK   6  
QQK  C21  C7   C   0  1  N  N  N   7.950  -12.824  15.261   2.306   1.958  -3.450  C21   QQK   7  
QQK  C22  C8   C   0  1  N  N  N  10.241  -16.079  11.976   3.112  -1.721  -0.192  C22   QQK   8  
QQK  C26  C9   C   0  1  N  N  N   7.434  -16.779   9.799   6.142  -0.917   1.474  C26   QQK   9  
QQK  C28  C10  C   0  1  N  N  S   7.602  -14.349   9.940   4.984   1.099   0.878  C28   QQK  10  
QQK  C16  C11  C   0  1  Y  N  N  15.858   -9.675  12.724  -6.573  -0.274   1.143  C16   QQK  11  
QQK  CL1  CL1  CL  0  0  N  N  N  16.007   -7.903  10.636  -8.488   0.243   2.986  CL17  QQK  12  
QQK  C14  C12  C   0  1  Y  N  N  17.382  -10.165  10.955  -8.409   1.080   0.412  C14   QQK  13  
QQK  C12  C13  C   0  1  Y  N  N  17.210  -11.680  12.839  -6.642   0.537  -1.109  C12   QQK  14  
QQK  C11  C14  C   0  1  Y  N  N  16.255  -10.820  13.362  -6.008  -0.186  -0.115  C11   QQK  15  
QQK  C18  C15  C   0  1  N  N  N  16.441  -10.148  15.628  -4.954  -2.189  -1.128  C18   QQK  16  
QQK  N9   N1   N   0  1  N  N  N  14.323  -10.916  14.972  -3.867  -0.002  -1.243  N9    QQK  17  
QQK  O6   O1   O   0  1  Y  N  N  12.194  -11.608  14.981  -1.645   0.612  -1.954  O6    QQK  18  
QQK  N8   N2   N   0  1  Y  N  N  13.626  -12.794  13.734  -1.834  -0.988  -0.494  N8    QQK  19  
QQK  C3   C16  C   0  1  Y  N  N  12.028  -14.472  12.815   0.642  -1.459  -0.250  C3    QQK  20  
QQK  C19  C17  C   0  1  Y  N  N  10.186  -13.048  14.352   0.872   0.602  -2.123  C19   QQK  21  
QQK  O20  O2   O   0  1  N  N  N   9.296  -12.346  15.175   0.985   1.603  -3.036  O20   QQK  22  
QQK  C1   C18  C   0  1  Y  N  N   9.770  -14.170  13.589   2.005  -0.022  -1.639  C1    QQK  23  
QQK  C2   C19  C   0  1  Y  N  N  10.702  -14.892  12.837   1.895  -1.055  -0.701  C2    QQK  24  
QQK  O23  O3   O   0  1  N  N  N  10.592  -17.212  12.263   3.077  -2.896   0.118  O23   QQK  25  
QQK  N24  N3   N   0  1  N  N  N   9.403  -15.877  10.948   4.260  -1.026  -0.070  N24   QQK  26  
QQK  C29  C20  C   0  1  N  N  N   9.076  -14.496  10.410   4.297   0.425  -0.314  C29   QQK  27  
QQK  C25  C21  C   0  1  N  N  R   8.916  -17.013  10.137   5.514  -1.694   0.312  C25   QQK  28  
QQK  C34  C22  C   0  1  N  N  N   9.660  -16.988   8.774   5.219  -3.130   0.752  C34   QQK  29  
QQK  C35  C23  C   0  1  N  N  N  11.200  -17.133   8.833   6.521  -3.809   1.182  C35   QQK  30  
QQK  O27  O4   O   0  1  N  N  N   7.220  -15.483   9.217   6.242   0.464   1.117  O27   QQK  31  
QQK  C30  C24  C   0  1  N  N  N   7.399  -13.107   9.010   4.100   0.967   2.120  C30   QQK  32  
QQK  C31  C25  C   0  1  N  N  N   6.767  -14.222  11.206   5.210   2.580   0.568  C31   QQK  33  
QQK  C32  C26  C   0  1  N  N  N   5.245  -14.373  11.055   5.897   3.252   1.759  C32   QQK  34  
QQK  O33  O5   O   0  1  N  N  N   4.665  -13.883  12.304   6.108   4.635   1.469  O33   QQK  35  
QQK  H1   H1   H   0  1  N  N  N  16.012  -12.207  15.040  -4.176  -1.066   0.538  H1    QQK  36  
QQK  H2   H2   H   0  1  N  N  N  18.559  -11.938  11.212  -8.336   1.735  -1.621  H2    QQK  37  
QQK  H3   H3   H   0  1  N  N  N   7.373  -12.177  15.939   2.789   1.092  -3.903  H3    QQK  38  
QQK  H4   H4   H   0  1  N  N  N   7.491  -12.809  14.261   2.253   2.767  -4.178  H4    QQK  39  
QQK  H5   H5   H   0  1  N  N  N   7.951  -13.853  15.649   2.882   2.284  -2.585  H5    QQK  40  
QQK  H6   H6   H   0  1  N  N  N   6.841  -16.858  10.722   5.516  -1.020   2.361  H6    QQK  41  
QQK  H7   H7   H   0  1  N  N  N   7.105  -17.549   9.085   7.136  -1.313   1.682  H7    QQK  42  
QQK  H8   H8   H   0  1  N  N  N  15.130   -9.023  13.184  -6.073  -0.832   1.922  H8    QQK  43  
QQK  H9   H9   H   0  1  N  N  N  17.846   -9.908  10.014  -9.346   1.577   0.619  H9    QQK  44  
QQK  H10  H10  H   0  1  N  N  N  17.492  -12.590  13.348  -6.200   0.605  -2.092  H10   QQK  45  
QQK  H11  H11  H   0  1  N  N  N  16.152  -10.290  16.680  -5.570  -2.834  -0.501  H11   QQK  46  
QQK  H12  H12  H   0  1  N  N  N  17.529  -10.273  15.527  -5.473  -1.992  -2.066  H12   QQK  47  
QQK  H13  H13  H   0  1  N  N  N  16.156   -9.136  15.303  -4.004  -2.683  -1.334  H13   QQK  48  
QQK  H14  H14  H   0  1  N  N  N  14.116  -10.057  14.503  -4.285   0.662  -1.814  H14   QQK  49  
QQK  H15  H15  H   0  1  N  N  N  12.745  -14.995  12.200   0.557  -2.257   0.472  H15   QQK  50  
QQK  H16  H16  H   0  1  N  N  N   8.732  -14.467  13.589   2.980   0.287  -1.987  H16   QQK  51  
QQK  H17  H17  H   0  1  N  N  N   9.737  -14.290   9.555   3.280   0.806  -0.416  H17   QQK  52  
QQK  H18  H18  H   0  1  N  N  N   9.264  -13.759  11.205   4.858   0.630  -1.226  H18   QQK  53  
QQK  H19  H19  H   0  1  N  N  N   9.060  -17.977  10.647   6.198  -1.703  -0.536  H19   QQK  54  
QQK  H20  H20  H   0  1  N  N  N   9.432  -16.030   8.285   4.522  -3.117   1.589  H20   QQK  55  
QQK  H21  H21  H   0  1  N  N  N   9.268  -17.814   8.163   4.779  -3.681  -0.079  H21   QQK  56  
QQK  H22  H22  H   0  1  N  N  N  11.611  -17.101   7.813   7.254  -3.730   0.380  H22   QQK  57  
QQK  H23  H23  H   0  1  N  N  N  11.623  -16.308   9.425   6.907  -3.321   2.077  H23   QQK  58  
QQK  H24  H24  H   0  1  N  N  N  11.460  -18.093   9.303   6.328  -4.860   1.396  H24   QQK  59  
QQK  H25  H25  H   0  1  N  N  N   7.691  -12.193   9.549   3.940  -0.089   2.342  H25   QQK  60  
QQK  H26  H26  H   0  1  N  N  N   8.022  -13.217   8.110   4.589   1.446   2.967  H26   QQK  61  
QQK  H27  H27  H   0  1  N  N  N   6.341  -13.038   8.717   3.139   1.448   1.935  H27   QQK  62  
QQK  H28  H28  H   0  1  N  N  N   7.109  -14.996  11.909   5.842   2.674  -0.316  H28   QQK  63  
QQK  H29  H29  H   0  1  N  N  N   6.961  -13.227  11.633   4.251   3.063   0.381  H29   QQK  64  
QQK  H30  H30  H   0  1  N  N  N   4.884  -13.775  10.205   5.265   3.158   2.642  H30   QQK  65  
QQK  H31  H31  H   0  1  N  N  N   4.979  -15.429  10.899   6.856   2.769   1.945  H31   QQK  66  
QQK  H32  H32  H   0  1  N  N  N   3.719  -13.954  12.264   6.540   5.125   2.182  H32   QQK  67  
#   #
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
QQK  C34  C35  SING  N  N   1  
QQK  C34  C25  SING  N  N   2  
QQK  C30  C28  SING  N  N   3  
QQK  O27  C26  SING  N  N   4  
QQK  O27  C28  SING  N  N   5  
QQK  C26  C25  SING  N  N   6  
QQK  C28  C29  SING  N  N   7  
QQK  C28  C31  SING  N  N   8  
QQK  C25  N24  SING  N  N   9  
QQK  C29  N24  SING  N  N  10  
QQK  CL1  C15  SING  N  N  11  
QQK  N24  C22  SING  N  N  12  
QQK  C14  C15  DOUB  Y  N  13  
QQK  C14  C13  SING  Y  N  14  
QQK  C32  C31  SING  N  N  15  
QQK  C32  O33  SING  N  N  16  
QQK  C15  C16  SING  Y  N  17  
QQK  C13  C12  DOUB  Y  N  18  
QQK  C22  O23  DOUB  N  N  19  
QQK  C22  C2   SING  N  N  20  
QQK  C16  C11  DOUB  Y  N  21  
QQK  C3   C2   DOUB  Y  N  22  
QQK  C3   C4   SING  Y  N  23  
QQK  C2   C1   SING  Y  N  24  
QQK  C12  C11  SING  Y  N  25  
QQK  C11  C10  SING  N  N  26  
QQK  C4   N8   SING  Y  N  27  
QQK  C4   C5   DOUB  Y  N  28  
QQK  C1   C19  DOUB  Y  N  29  
QQK  N8   C7   DOUB  Y  N  30  
QQK  C19  C5   SING  Y  N  31  
QQK  C19  O20  SING  N  N  32  
QQK  C5   O6   SING  Y  N  33  
QQK  C7   N9   SING  N  N  34  
QQK  C7   O6   SING  Y  N  35  
QQK  C10  N9   SING  N  N  36  
QQK  C10  C18  SING  N  N  37  
QQK  O20  C21  SING  N  N  38  
QQK  C10  H1   SING  N  N  39  
QQK  C13  H2   SING  N  N  40  
QQK  C21  H3   SING  N  N  41  
QQK  C21  H4   SING  N  N  42  
QQK  C21  H5   SING  N  N  43  
QQK  C26  H6   SING  N  N  44  
QQK  C26  H7   SING  N  N  45  
QQK  C16  H8   SING  N  N  46  
QQK  C14  H9   SING  N  N  47  
QQK  C12  H10  SING  N  N  48  
QQK  C18  H11  SING  N  N  49  
QQK  C18  H12  SING  N  N  50  
QQK  C18  H13  SING  N  N  51  
QQK  N9   H14  SING  N  N  52  
QQK  C3   H15  SING  N  N  53  
QQK  C1   H16  SING  N  N  54  
QQK  C29  H17  SING  N  N  55  
QQK  C29  H18  SING  N  N  56  
QQK  C25  H19  SING  N  N  57  
QQK  C34  H20  SING  N  N  58  
QQK  C34  H21  SING  N  N  59  
QQK  C35  H22  SING  N  N  60  
QQK  C35  H23  SING  N  N  61  
QQK  C35  H24  SING  N  N  62  
QQK  C30  H25  SING  N  N  63  
QQK  C30  H26  SING  N  N  64  
QQK  C30  H27  SING  N  N  65  
QQK  C31  H28  SING  N  N  66  
QQK  C31  H29  SING  N  N  67  
QQK  C32  H30  SING  N  N  68  
QQK  C32  H31  SING  N  N  69  
QQK  O33  H32  SING  N  N  70  
#   #
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
QQK  InChI             InChI                 1.03   "InChI=1S/C26H32ClN3O5/c1-5-20-14-34-26(3,9-10-31)15-30(20)24(32)18-12-21-23(22(13-18)33-4)35-25(29-21)28-16(2)17-7-6-8-19(27)11-17/h6-8,11-13,16,20,31H,5,9-10,14-15H2,1-4H3,(H,28,29)/t16-,20-,26+/m1/s1"  
QQK  InChIKey          InChI                 1.03   BTECQOSHYUCFMD-YPXVIYJXSA-N  
QQK  SMILES_CANONICAL  CACTVS                3.385  "CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c2cc(OC)c3oc(N[C@H](C)c4cccc(Cl)c4)nc3c2"  
QQK  SMILES            CACTVS                3.385  "CC[CH]1CO[C](C)(CCO)CN1C(=O)c2cc(OC)c3oc(N[CH](C)c4cccc(Cl)c4)nc3c2"  
QQK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC[C@@H]1CO[C@@](CN1C(=O)c2cc3c(c(c2)OC)oc(n3)N[C@H](C)c4cccc(c4)Cl)(C)CCO"  
QQK  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC1COC(CN1C(=O)c2cc3c(c(c2)OC)oc(n3)NC(C)c4cccc(c4)Cl)(C)CCO"  
#
_pdbx_chem_comp_identifier.comp_id          QQK
_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       "[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QQK  "Create component"  2020-07-24  PDBE  
QQK  "Initial release"   2020-08-26  RCSB  
##
