data_6QI
#

_chem_comp.id                                   6QI
_chem_comp.name                                 "[(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H31 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-09-27
_chem_comp.pdbx_modified_date                   2022-04-22
_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                       433.543
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6QI
_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       7VHY
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
6QI  CAA  C1   C  0  1  Y  N  N  -10.050  -13.074  13.949   5.705  -0.406  -0.457  CAA  6QI   1  
6QI  CAB  C2   C  0  1  Y  N  N  -11.069  -13.103  13.018   4.530  -1.115  -0.612  CAB  6QI   2  
6QI  CAC  C3   C  0  1  Y  N  N  -11.992  -12.070  12.955   3.381  -0.702   0.038  CAC  6QI   3  
6QI  CAD  C4   C  0  1  Y  N  N  -11.890  -11.004  13.834   3.406   0.420   0.845  CAD  6QI   4  
6QI  CAE  C5   C  0  1  Y  N  N  -10.864  -10.973  14.765   4.579   1.133   1.004  CAE  6QI   5  
6QI  CAF  C6   C  0  1  Y  N  N   -9.944  -12.007  14.820   5.733   0.721   0.352  CAF  6QI   6  
6QI  CAH  C7   C  0  1  N  N  N   -9.128  -10.923  16.640   6.844   2.566   1.359  CAH  6QI   7  
6QI  CAI  C8   C  0  1  N  N  N  -13.033  -12.134  12.028   2.100  -1.477  -0.133  CAI  6QI   8  
6QI  CAJ  C9   C  0  1  N  N  N  -13.708  -13.546  11.982   0.960  -0.741   0.523  CAJ  6QI   9  
6QI  CAL  C10  C  0  1  N  N  N  -14.816  -15.484  12.789  -0.362   1.232   0.869  CAL  6QI  10  
6QI  CAM  C11  C  0  1  N  N  R  -13.952  -16.544  13.443  -1.727   0.998   0.176  CAM  6QI  11  
6QI  CAN  C12  C  0  1  N  N  N  -13.030  -15.910  14.440  -1.751   1.698  -1.124  CAN  6QI  12  
6QI  CAP  C13  C  0  1  N  N  N  -14.801  -14.691  15.386   0.476   1.922  -1.898  CAP  6QI  13  
6QI  CAQ  C14  C  0  1  N  N  N  -14.436  -13.592  14.439   1.419   1.114  -0.982  CAQ  6QI  14  
6QI  CAR  C15  C  0  1  N  N  N  -13.126  -17.234  12.347  -2.848   1.538   1.066  CAR  6QI  15  
6QI  CAS  C16  C  0  1  Y  N  N  -12.813  -18.549  12.658  -4.183   1.202   0.452  CAS  6QI  16  
6QI  CAT  C17  C  0  1  Y  N  N  -13.738  -19.510  12.658  -4.777  -0.041   0.697  CAT  6QI  17  
6QI  CAU  C18  C  0  1  Y  N  N  -13.433  -20.758  12.950  -6.025  -0.343   0.117  CAU  6QI  18  
6QI  CAV  C19  C  0  1  Y  N  N  -12.194  -21.125  13.246  -6.648   0.601  -0.694  CAV  6QI  19  
6QI  CAW  C20  C  0  1  Y  N  N  -11.182  -20.184  13.257  -6.048   1.807  -0.920  CAW  6QI  20  
6QI  CAX  C21  C  0  1  Y  N  N  -11.499  -18.875  12.956  -4.821   2.110  -0.343  CAX  6QI  21  
6QI  CBA  C22  C  0  1  Y  N  N  -15.040  -19.552  12.419  -4.393  -1.213   1.478  CBA  6QI  22  
6QI  CBC  C23  C  0  1  N  N  N  -12.452  -11.858  10.678   2.247  -2.884   0.483  CBC  6QI  23  
6QI  CBD  C24  C  0  1  N  N  N  -13.452  -11.027   9.897   1.456  -3.804  -0.479  CBD  6QI  24  
6QI  CBE  C25  C  0  1  N  N  N  -14.598  -10.825  10.818   1.781  -3.205  -1.870  CBE  6QI  25  
6QI  CBF  C26  C  0  1  N  N  N  -14.002  -10.982  12.182   1.804  -1.681  -1.630  CBF  6QI  26  
6QI  NAK  N1   N  0  1  N  N  N  -14.295  -14.137  13.067   0.669   0.520   0.149  NAK  6QI  27  
6QI  NAY  N2   N  0  1  Y  N  N  -14.560  -21.445  12.864  -6.354  -1.609   0.528  NAY  6QI  28  
6QI  NAZ  N3   N  0  1  Y  N  N  -15.422  -20.804  12.584  -5.337  -2.101   1.353  NAZ  6QI  29  
6QI  OAG  O1   O  0  1  N  N  N   -8.939  -11.988  15.721   6.889   1.416   0.512  OAG  6QI  30  
6QI  OAO  O2   O  0  1  N  N  N  -13.705  -15.548  15.622  -0.750   1.248  -2.034  OAO  6QI  31  
6QI  OBB  O3   O  0  1  N  N  N  -13.661  -14.161  10.923   0.306  -1.285   1.387  OBB  6QI  32  
6QI  H1   H1   H  0  1  N  N  N   -9.337  -13.884  13.996   6.603  -0.731  -0.961  H1   6QI  33  
6QI  H2   H2   H  0  1  N  N  N  -11.148  -13.935  12.334   4.508  -1.992  -1.242  H2   6QI  34  
6QI  H3   H3   H  0  1  N  N  N  -12.609  -10.199  13.794   2.508   0.741   1.352  H3   6QI  35  
6QI  H4   H4   H  0  1  N  N  N  -10.782  -10.141  15.449   4.598   2.009   1.634  H4   6QI  36  
6QI  H5   H5   H  0  1  N  N  N   -8.304  -10.917  17.369   7.830   3.027   1.399  H5   6QI  37  
6QI  H6   H6   H  0  1  N  N  N   -9.143   -9.967  16.096   6.124   3.282   0.962  H6   6QI  38  
6QI  H7   H7   H  0  1  N  N  N  -10.084  -11.059  17.168   6.542   2.266   2.363  H7   6QI  39  
6QI  H8   H8   H  0  1  N  N  N  -15.841  -15.562  13.182  -0.133   2.298   0.872  H8   6QI  40  
6QI  H9   H9   H  0  1  N  N  N  -14.827  -15.649  11.701  -0.407   0.867   1.895  H9   6QI  41  
6QI  H10  H10  H  0  1  N  N  N  -14.591  -17.287  13.942  -1.874  -0.070   0.016  H10  6QI  42  
6QI  H11  H11  H  0  1  N  N  N  -12.232  -16.624  14.691  -2.729   1.550  -1.581  H11  6QI  43  
6QI  H12  H12  H  0  1  N  N  N  -12.588  -15.008  13.992  -1.609   2.764  -0.948  H12  6QI  44  
6QI  H13  H13  H  0  1  N  N  N  -15.123  -14.249  16.341   0.303   2.906  -1.462  H13  6QI  45  
6QI  H14  H14  H  0  1  N  N  N  -15.627  -15.276  14.955   0.937   2.037  -2.879  H14  6QI  46  
6QI  H15  H15  H  0  1  N  N  N  -13.483  -13.141  14.753   1.886   0.317  -1.561  H15  6QI  47  
6QI  H16  H16  H  0  1  N  N  N  -15.225  -12.825  14.448   2.193   1.775  -0.591  H16  6QI  48  
6QI  H17  H17  H  0  1  N  N  N  -12.190  -16.674  12.207  -2.779   1.084   2.054  H17  6QI  49  
6QI  H18  H18  H  0  1  N  N  N  -13.704  -17.222  11.411  -2.752   2.620   1.156  H18  6QI  50  
6QI  H19  H19  H  0  1  N  N  N  -11.976  -22.157  13.478  -7.605   0.380  -1.144  H19  6QI  51  
6QI  H20  H20  H  0  1  N  N  N  -10.167  -20.466  13.495  -6.535   2.536  -1.550  H20  6QI  52  
6QI  H21  H21  H  0  1  N  N  N  -10.733  -18.114  12.953  -4.365   3.071  -0.530  H21  6QI  53  
6QI  H22  H22  H  0  1  N  N  N  -15.670  -18.719  12.142  -3.487  -1.324   2.056  H22  6QI  54  
6QI  H23  H23  H  0  1  N  N  N  -12.263  -12.806  10.152   3.296  -3.178   0.516  H23  6QI  55  
6QI  H24  H24  H  0  1  N  N  N  -11.508  -11.303  10.784   1.812  -2.910   1.482  H24  6QI  56  
6QI  H25  H25  H  0  1  N  N  N  -13.011  -10.060   9.613   1.811  -4.833  -0.410  H25  6QI  57  
6QI  H26  H26  H  0  1  N  N  N  -13.775  -11.563   8.992   0.387  -3.749  -0.275  H26  6QI  58  
6QI  H27  H27  H  0  1  N  N  N  -15.027   -9.820  10.693   2.755  -3.551  -2.217  H27  6QI  59  
6QI  H28  H28  H  0  1  N  N  N  -15.378  -11.581  10.643   1.004  -3.466  -2.589  H28  6QI  60  
6QI  H29  H29  H  0  1  N  N  N  -13.475  -10.066  12.486   0.835  -1.249  -1.881  H29  6QI  61  
6QI  H30  H30  H  0  1  N  N  N  -14.779  -11.221  12.923   2.587  -1.220  -2.231  H30  6QI  62  
6QI  H31  H31  H  0  1  N  N  N  -14.628  -22.428  13.032  -7.163  -2.086   0.286  H31  6QI  63  
#   #
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
6QI  CBD  CBC  SING  N  N   1  
6QI  CBD  CBE  SING  N  N   2  
6QI  CBC  CAI  SING  N  N   3  
6QI  CBE  CBF  SING  N  N   4  
6QI  OBB  CAJ  DOUB  N  N   5  
6QI  CAJ  CAI  SING  N  N   6  
6QI  CAJ  NAK  SING  N  N   7  
6QI  CAI  CBF  SING  N  N   8  
6QI  CAI  CAC  SING  N  N   9  
6QI  CAR  CAS  SING  N  N  10  
6QI  CAR  CAM  SING  N  N  11  
6QI  CBA  NAZ  DOUB  Y  N  12  
6QI  CBA  CAT  SING  Y  N  13  
6QI  NAZ  NAY  SING  Y  N  14  
6QI  CAT  CAS  DOUB  Y  N  15  
6QI  CAT  CAU  SING  Y  N  16  
6QI  CAS  CAX  SING  Y  N  17  
6QI  CAL  NAK  SING  N  N  18  
6QI  CAL  CAM  SING  N  N  19  
6QI  NAY  CAU  SING  Y  N  20  
6QI  CAU  CAV  DOUB  Y  N  21  
6QI  CAC  CAB  DOUB  Y  N  22  
6QI  CAC  CAD  SING  Y  N  23  
6QI  CAX  CAW  DOUB  Y  N  24  
6QI  CAB  CAA  SING  Y  N  25  
6QI  NAK  CAQ  SING  N  N  26  
6QI  CAV  CAW  SING  Y  N  27  
6QI  CAM  CAN  SING  N  N  28  
6QI  CAD  CAE  DOUB  Y  N  29  
6QI  CAA  CAF  DOUB  Y  N  30  
6QI  CAQ  CAP  SING  N  N  31  
6QI  CAN  OAO  SING  N  N  32  
6QI  CAE  CAF  SING  Y  N  33  
6QI  CAF  OAG  SING  N  N  34  
6QI  CAP  OAO  SING  N  N  35  
6QI  OAG  CAH  SING  N  N  36  
6QI  CAA  H1   SING  N  N  37  
6QI  CAB  H2   SING  N  N  38  
6QI  CAD  H3   SING  N  N  39  
6QI  CAE  H4   SING  N  N  40  
6QI  CAH  H5   SING  N  N  41  
6QI  CAH  H6   SING  N  N  42  
6QI  CAH  H7   SING  N  N  43  
6QI  CAL  H8   SING  N  N  44  
6QI  CAL  H9   SING  N  N  45  
6QI  CAM  H10  SING  N  N  46  
6QI  CAN  H11  SING  N  N  47  
6QI  CAN  H12  SING  N  N  48  
6QI  CAP  H13  SING  N  N  49  
6QI  CAP  H14  SING  N  N  50  
6QI  CAQ  H15  SING  N  N  51  
6QI  CAQ  H16  SING  N  N  52  
6QI  CAR  H17  SING  N  N  53  
6QI  CAR  H18  SING  N  N  54  
6QI  CAV  H19  SING  N  N  55  
6QI  CAW  H20  SING  N  N  56  
6QI  CAX  H21  SING  N  N  57  
6QI  CBA  H22  SING  N  N  58  
6QI  CBC  H23  SING  N  N  59  
6QI  CBC  H24  SING  N  N  60  
6QI  CBD  H25  SING  N  N  61  
6QI  CBD  H26  SING  N  N  62  
6QI  CBE  H27  SING  N  N  63  
6QI  CBE  H28  SING  N  N  64  
6QI  CBF  H29  SING  N  N  65  
6QI  CBF  H30  SING  N  N  66  
6QI  NAY  H31  SING  N  N  67  
#   #
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
6QI  InChI             InChI                 1.03   "InChI=1S/C26H31N3O3/c1-31-22-9-7-21(8-10-22)26(11-2-3-12-26)25(30)29-13-14-32-18-19(17-29)15-20-5-4-6-24-23(20)16-27-28-24/h4-10,16,19H,2-3,11-15,17-18H2,1H3,(H,27,28)/t19-/m1/s1"  
6QI  InChIKey          InChI                 1.03   DUYFMLONWKDSAB-LJQANCHMSA-N  
6QI  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[C@@H](C3)Cc4cccc5[nH]ncc45"  
6QI  SMILES            CACTVS                3.385  "COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[CH](C3)Cc4cccc5[nH]ncc45"  
6QI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[C@@H](C3)Cc4cccc5c4cn[nH]5"  
6QI  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOCC(C3)Cc4cccc5c4cn[nH]5"  
#
_pdbx_chem_comp_identifier.comp_id          6QI
_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       "[(6~{R})-6-(1~{H}-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]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
6QI  "Create component"  2021-09-27  PDBJ  
6QI  "Initial release"   2022-04-27  RCSB  
##
