data_9H9
#

_chem_comp.id                                   9H9
_chem_comp.name                                 "2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H26 F2 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-27
_chem_comp.pdbx_modified_date                   2019-03-29
_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                       416.464
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9H9
_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       5ZQR
_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
9H9  C10  C1   C  0  1  N  N  N   1.936  -11.620   -7.097   1.479   0.043   0.495  C10  9H9   1  
9H9  C11  C2   C  0  1  Y  N  N   1.725  -12.265   -5.798   2.724   0.749   0.014  C11  9H9   2  
9H9  C12  C3   C  0  1  Y  N  N   1.430  -13.604   -5.551   2.919   1.996  -0.549  C12  9H9   3  
9H9  C14  C4   C  0  1  Y  N  N   1.251  -14.078   -4.217   4.194   2.409  -0.899  C14  9H9   4  
9H9  C15  C5   C  0  1  Y  N  N   1.381  -13.164   -3.167   5.274   1.570  -0.684  C15  9H9   5  
9H9  C01  C6   C  0  1  N  N  N   3.512  -12.468  -15.563  -6.737   0.436  -0.076  C01  9H9   6  
9H9  C02  C7   C  0  1  N  N  N   3.239  -12.239  -14.118  -5.264   0.195   0.115  C02  9H9   7  
9H9  C03  C8   C  0  1  N  N  N   1.851  -12.170  -13.684  -4.649   0.722   1.271  C03  9H9   8  
9H9  C06  C9   C  0  1  N  N  N   2.679  -11.762  -11.411  -2.624  -0.203   0.550  C06  9H9   9  
9H9  C08  C10  C  0  1  N  N  N   1.107  -11.394   -9.540  -0.527  -1.290  -0.157  C08  9H9  10  
9H9  C09  C11  C  0  1  N  N  N   0.834  -11.824   -8.121   0.685  -0.511  -0.682  C09  9H9  11  
9H9  C17  C12  C  0  1  Y  N  N   1.680  -11.802   -3.420   5.083   0.321  -0.126  C17  9H9  12  
9H9  C18  C13  C  0  1  Y  N  N   1.856  -11.356   -4.734   3.803  -0.103   0.227  C18  9H9  13  
9H9  C20  C14  C  0  1  N  N  N   2.306   -8.766   -4.540   3.369  -2.384  -0.223  C20  9H9  14  
9H9  C21  C15  C  0  1  N  N  N   0.951   -8.098   -4.152   4.806  -2.741  -0.606  C21  9H9  15  
9H9  C23  C16  C  0  1  N  N  N   2.042  -10.124   -6.710   2.030  -1.109   1.355  C23  9H9  16  
9H9  C24  C17  C  0  1  N  N  N   3.260  -11.989   -7.723   0.624   0.975   1.344  C24  9H9  17  
9H9  C25  C18  C  0  1  N  N  N   3.540  -11.353   -9.095  -0.589   0.207   1.881  C25  9H9  18  
9H9  C27  C19  C  0  1  N  N  N   4.202  -12.057  -13.175  -4.508  -0.502  -0.771  C27  9H9  19  
9H9  C28  C20  C  0  1  N  N  N   5.679  -12.135  -13.563  -5.072  -1.083  -2.041  C28  9H9  20  
9H9  C29  C21  C  0  1  N  N  N   5.917  -12.565  -15.025  -6.595  -1.172  -1.961  C29  9H9  21  
9H9  C30  C22  C  0  1  N  N  N   4.896  -11.924  -15.930  -7.136   0.197  -1.531  C30  9H9  22  
9H9  F13  F1   F  0  1  N  N  N   1.306  -14.464   -6.509   1.864   2.813  -0.757  F13  9H9  23  
9H9  F16  F2   F  0  1  N  N  N   1.215  -13.590   -1.944   6.518   1.973  -1.023  F16  9H9  24  
9H9  N05  N1   N  0  1  N  N  N   1.614  -11.939  -12.283  -3.332   0.511   1.467  N05  9H9  25  
9H9  N07  N2   N  0  1  N  N  N   2.455  -11.561  -10.078  -1.288  -0.421   0.752  N07  9H9  26  
9H9  N19  N3   N  0  1  N  N  N   2.153  -10.084   -5.226   3.381  -1.316   0.786  N19  9H9  27  
9H9  N26  N4   N  0  1  N  N  N   3.922  -11.825  -11.845  -3.204  -0.685  -0.527  N26  9H9  28  
9H9  O04  O1   O  0  1  N  N  N   0.856  -12.313  -14.382  -5.300   1.360   2.081  O04  9H9  29  
9H9  O22  O2   O  0  1  N  N  N  -0.090   -8.902   -4.640   5.477  -3.298   0.526  O22  9H9  30  
9H9  H1   H1   H  0  1  N  N  N   1.021  -15.115   -4.024   4.345   3.384  -1.338  H1   9H9  31  
9H9  H2   H2   H  0  1  N  N  N   2.748  -11.953  -16.164  -7.298  -0.243   0.567  H2   9H9  32  
9H9  H3   H3   H  0  1  N  N  N   3.478  -13.547  -15.773  -6.971   1.465   0.196  H3   9H9  33  
9H9  H4   H4   H  0  1  N  N  N   0.863  -10.324   -9.606  -1.160  -1.588  -0.993  H4   9H9  34  
9H9  H5   H5   H  0  1  N  N  N   0.427  -11.966  -10.188  -0.187  -2.176   0.378  H5   9H9  35  
9H9  H6   H6   H  0  1  N  N  N  -0.046  -11.265   -7.772   0.344   0.313  -1.310  H6   9H9  36  
9H9  H7   H7   H  0  1  N  N  N   0.601  -12.899   -8.143   1.319  -1.176  -1.268  H7   9H9  37  
9H9  H8   H8   H  0  1  N  N  N   1.772  -11.108   -2.598   5.929  -0.330   0.038  H8   9H9  38  
9H9  H9   H9   H  0  1  N  N  N   2.893   -8.919   -3.622   2.831  -2.043  -1.107  H9   9H9  39  
9H9  H10  H10  H  0  1  N  N  N   2.848   -8.085   -5.213   2.873  -3.265   0.186  H10  9H9  40  
9H9  H11  H11  H  0  1  N  N  N   0.888   -7.095   -4.600   4.797  -3.469  -1.417  H11  9H9  41  
9H9  H12  H12  H  0  1  N  N  N   0.876   -8.016   -3.058   5.329  -1.841  -0.932  H12  9H9  42  
9H9  H13  H13  H  0  1  N  N  N   2.933   -9.673   -7.171   2.093  -0.814   2.403  H13  9H9  43  
9H9  H14  H14  H  0  1  N  N  N   1.144   -9.581   -7.040   1.420  -2.005   1.240  H14  9H9  44  
9H9  H15  H15  H  0  1  N  N  N   3.286  -13.082   -7.844   1.215   1.351   2.178  H15  9H9  45  
9H9  H16  H16  H  0  1  N  N  N   4.060  -11.677   -7.035   0.283   1.812   0.734  H16  9H9  46  
9H9  H17  H17  H  0  1  N  N  N   4.464  -11.792   -9.499  -0.255  -0.561   2.578  H17  9H9  47  
9H9  H18  H18  H  0  1  N  N  N   3.679  -10.271   -8.955  -1.262   0.897   2.391  H18  9H9  48  
9H9  H19  H19  H  0  1  N  N  N   6.173  -12.863  -12.903  -4.792  -0.448  -2.882  H19  9H9  49  
9H9  H20  H20  H  0  1  N  N  N   6.129  -11.142  -13.416  -4.661  -2.081  -2.193  H20  9H9  50  
9H9  H21  H21  H  0  1  N  N  N   5.833  -13.659  -15.100  -6.998  -1.436  -2.938  H21  9H9  51  
9H9  H22  H22  H  0  1  N  N  N   6.925  -12.253  -15.336  -6.880  -1.927  -1.229  H22  9H9  52  
9H9  H23  H23  H  0  1  N  N  N   5.124  -12.167  -16.978  -8.223   0.206  -1.620  H23  9H9  53  
9H9  H24  H24  H  0  1  N  N  N   4.914  -10.832  -15.795  -6.709   0.976  -2.162  H24  9H9  54  
9H9  H25  H25  H  0  1  N  N  N   0.677  -11.906  -11.936  -2.892   0.865   2.256  H25  9H9  55  
9H9  H26  H26  H  0  1  N  N  N  -0.926   -8.511   -4.413   6.396  -3.547   0.356  H26  9H9  56  
#   #
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
9H9  C30  C01  SING  N  N   1  
9H9  C30  C29  SING  N  N   2  
9H9  C01  C02  SING  N  N   3  
9H9  C29  C28  SING  N  N   4  
9H9  O04  C03  DOUB  N  N   5  
9H9  C02  C03  SING  N  N   6  
9H9  C02  C27  DOUB  N  N   7  
9H9  C03  N05  SING  N  N   8  
9H9  C28  C27  SING  N  N   9  
9H9  C27  N26  SING  N  N  10  
9H9  N05  C06  SING  N  N  11  
9H9  N26  C06  DOUB  N  N  12  
9H9  C06  N07  SING  N  N  13  
9H9  N07  C08  SING  N  N  14  
9H9  N07  C25  SING  N  N  15  
9H9  C08  C09  SING  N  N  16  
9H9  C25  C24  SING  N  N  17  
9H9  C09  C10  SING  N  N  18  
9H9  C24  C10  SING  N  N  19  
9H9  C10  C23  SING  N  N  20  
9H9  C10  C11  SING  N  N  21  
9H9  C23  N19  SING  N  N  22  
9H9  F13  C12  SING  N  N  23  
9H9  C11  C12  DOUB  Y  N  24  
9H9  C11  C18  SING  Y  N  25  
9H9  C12  C14  SING  Y  N  26  
9H9  N19  C18  SING  N  N  27  
9H9  N19  C20  SING  N  N  28  
9H9  C18  C17  DOUB  Y  N  29  
9H9  O22  C21  SING  N  N  30  
9H9  C20  C21  SING  N  N  31  
9H9  C14  C15  DOUB  Y  N  32  
9H9  C17  C15  SING  Y  N  33  
9H9  C15  F16  SING  N  N  34  
9H9  C14  H1   SING  N  N  35  
9H9  C01  H2   SING  N  N  36  
9H9  C01  H3   SING  N  N  37  
9H9  C08  H4   SING  N  N  38  
9H9  C08  H5   SING  N  N  39  
9H9  C09  H6   SING  N  N  40  
9H9  C09  H7   SING  N  N  41  
9H9  C17  H8   SING  N  N  42  
9H9  C20  H9   SING  N  N  43  
9H9  C20  H10  SING  N  N  44  
9H9  C21  H11  SING  N  N  45  
9H9  C21  H12  SING  N  N  46  
9H9  C23  H13  SING  N  N  47  
9H9  C23  H14  SING  N  N  48  
9H9  C24  H15  SING  N  N  49  
9H9  C24  H16  SING  N  N  50  
9H9  C25  H17  SING  N  N  51  
9H9  C25  H18  SING  N  N  52  
9H9  C28  H19  SING  N  N  53  
9H9  C28  H20  SING  N  N  54  
9H9  C29  H21  SING  N  N  55  
9H9  C29  H22  SING  N  N  56  
9H9  C30  H23  SING  N  N  57  
9H9  C30  H24  SING  N  N  58  
9H9  N05  H25  SING  N  N  59  
9H9  O22  H26  SING  N  N  60  
#   #
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
9H9  SMILES            ACDLabs               12.01  "C15(CN(c2c1c(cc(F)c2)F)CCO)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5"  
9H9  InChI             InChI                 1.03   "InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)"  
9H9  InChIKey          InChI                 1.03   FZQYCOUBRJEYBC-UHFFFAOYSA-N  
9H9  SMILES_CANONICAL  CACTVS                3.385  "OCCN1CC2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5c(F)cc(F)cc15"  
9H9  SMILES            CACTVS                3.385  "OCCN1CC2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5c(F)cc(F)cc15"  
9H9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1c(cc(c2c1N(CC23CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F"  
9H9  SMILES            "OpenEye OEToolkits"  2.0.6  "c1c(cc(c2c1N(CC23CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F"  
#   #
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
9H9  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one"  
9H9  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-[4,6-bis(fluoranyl)-1-(2-hydroxyethyl)spiro[2~{H}-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3~{H}-quinazolin-4-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9H9  "Create component"  2018-04-27  PDBJ  
9H9  "Initial release"   2019-04-03  RCSB  
##
