data_9SU
#

_chem_comp.id                                   9SU
_chem_comp.name                                 "2-(4-chloro-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                              "C20 H23 Cl N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-19
_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                       370.876
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9SU
_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       6A84
_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
9SU  C10  C1   C   0  1  N  N  N  2.389  -11.892   -7.246   2.266  -0.705  -0.245  C10  9SU   1  
9SU  C11  C2   C   0  1  Y  N  N  2.143  -12.519   -5.909   3.562   0.048  -0.067  C11  9SU   2  
9SU  C12  C3   C   0  1  Y  N  N  1.815  -13.779   -5.548   3.815   1.337   0.363  C12  9SU   3  
9SU  C14  C4   C   0  1  Y  N  N  1.642  -14.252   -4.242   5.117   1.801   0.441  C14  9SU   4  
9SU  C15  C5   C   0  1  Y  N  N  1.880  -13.293   -3.220   6.165   0.971   0.088  C15  9SU   5  
9SU  C01  C6   C   0  1  N  N  N  3.746  -12.766  -15.884  -5.873   0.336   0.635  C01  9SU   6  
9SU  C02  C7   C   0  1  N  N  N  3.480  -12.520  -14.407  -4.431  -0.017   0.389  C02  9SU   7  
9SU  C03  C8   C   0  1  N  N  N  2.098  -12.390  -13.938  -3.730  -0.698   1.408  C03  9SU   8  
9SU  C06  C9   C   0  1  N  N  N  3.092  -12.045  -11.696  -1.841  -0.709   0.028  C06  9SU   9  
9SU  C08  C10  C   0  1  N  N  N  3.885  -11.647   -9.304   0.262  -1.657   0.899  C08  9SU  10  
9SU  C09  C11  C   0  1  N  N  N  3.629  -12.338   -7.969   1.539  -0.831   1.091  C09  9SU  11  
9SU  C16  C12  C   0  1  Y  N  N  2.263  -11.951   -3.536   5.917  -0.315  -0.343  C16  9SU  12  
9SU  C17  C13  C   0  1  Y  N  N  2.406  -11.586   -4.903   4.607  -0.791  -0.425  C17  9SU  13  
9SU  C19  C14  C   0  1  N  N  N  2.741  -10.435   -6.923   2.682  -2.091  -0.755  C19  9SU  14  
9SU  C20  C15  C   0  1  N  N  N  1.253  -12.143   -8.200   1.382  -0.007  -1.274  C20  9SU  15  
9SU  C21  C16  C   0  1  N  N  N  1.420  -11.597   -9.639   0.103  -0.825  -1.484  C21  9SU  16  
9SU  C23  C17  C   0  1  N  N  N  4.494  -12.401  -13.532  -3.781   0.288  -0.763  C23  9SU  17  
9SU  C24  C18  C   0  1  N  N  N  6.004  -12.535  -14.027  -4.440   1.030  -1.896  C24  9SU  18  
9SU  C25  C19  C   0  1  N  N  N  6.163  -13.039  -15.440  -5.960   0.977  -1.761  C25  9SU  19  
9SU  C26  C20  C   0  1  N  N  N  5.139  -12.372  -16.326  -6.335   1.417  -0.341  C26  9SU  20  
9SU  N05  N1   N   0  1  N  N  N  1.870  -12.149  -12.508  -2.441  -1.033   1.206  N05  9SU  21  
9SU  N07  N2   N   0  1  N  N  N  2.793  -11.800  -10.281  -0.532  -1.053  -0.179  N07  9SU  22  
9SU  N18  N3   N   0  1  N  N  N  2.765  -10.329   -5.427   4.145  -2.045  -0.832  N18  9SU  23  
9SU  N22  N4   N   0  1  N  N  N  4.270  -12.153  -12.177  -2.500  -0.070  -0.914  N22  9SU  24  
9SU  O04  O1   O   0  1  N  N  N  1.048  -12.477  -14.632  -4.285  -0.979   2.457  O04  9SU  25  
9SU  CL1  CL1  CL  0  0  N  N  N  1.531  -14.977   -6.891   2.498   2.377   0.806  CL1  9SU  26  
9SU  H1   H1   H   0  1  N  N  N  1.350  -15.269   -4.027   5.313   2.808   0.777  H1   9SU  27  
9SU  H2   H2   H   0  1  N  N  N  1.770  -13.583   -2.185   7.181   1.332   0.149  H2   9SU  28  
9SU  H3   H3   H   0  1  N  N  N  3.019  -12.184  -16.469  -6.488  -0.554   0.504  H3   9SU  29  
9SU  H4   H4   H   0  1  N  N  N  3.607  -13.838  -16.088  -5.984   0.703   1.655  H4   9SU  30  
9SU  H5   H5   H   0  1  N  N  N  4.801  -12.070   -9.741   0.526  -2.680   0.631  H5   9SU  31  
9SU  H6   H6   H   0  1  N  N  N  4.031  -10.573   -9.115  -0.315  -1.659   1.824  H6   9SU  32  
9SU  H7   H7   H   0  1  N  N  N  3.544  -13.419   -8.156   2.188  -1.327   1.813  H7   9SU  33  
9SU  H8   H8   H   0  1  N  N  N  4.492  -12.146   -7.315   1.278   0.162   1.459  H8   9SU  34  
9SU  H9   H9   H   0  1  N  N  N  2.440  -11.230   -2.752   6.740  -0.957  -0.618  H9   9SU  35  
9SU  H10  H10  H   0  1  N  N  N  3.727  -10.180   -7.339   2.364  -2.863  -0.054  H10  9SU  36  
9SU  H11  H11  H   0  1  N  N  N  0.350  -11.683   -7.772   1.121   0.989  -0.914  H11  9SU  37  
9SU  H12  H12  H   0  1  N  N  N  1.112  -13.232   -8.271   1.919   0.078  -2.218  H12  9SU  38  
9SU  H13  H13  H   0  1  N  N  N  1.217  -10.516   -9.614  -0.580  -0.276  -2.132  H13  9SU  39  
9SU  H14  H14  H   0  1  N  N  N  0.674  -12.095  -10.276   0.353  -1.782  -1.944  H14  9SU  40  
9SU  H15  H15  H   0  1  N  N  N  6.524  -13.232  -13.354  -4.114   2.070  -1.882  H15  9SU  41  
9SU  H16  H16  H   0  1  N  N  N  6.475  -11.543  -13.962  -4.147   0.575  -2.842  H16  9SU  42  
9SU  H17  H17  H   0  1  N  N  N  6.013  -14.128  -15.461  -6.417   1.650  -2.487  H17  9SU  43  
9SU  H18  H18  H   0  1  N  N  N  7.174  -12.801  -15.803  -6.309  -0.041  -1.935  H18  9SU  44  
9SU  H19  H19  H   0  1  N  N  N  5.295  -12.689  -17.368  -7.416   1.540  -0.268  H19  9SU  45  
9SU  H20  H20  H   0  1  N  N  N  5.250  -11.280  -16.255  -5.841   2.360  -0.106  H20  9SU  46  
9SU  H21  H21  H   0  1  N  N  N  0.954  -12.062  -12.116  -1.944  -1.501   1.895  H21  9SU  47  
9SU  H22  H22  H   0  1  N  N  N  1.981   -9.758   -7.341   2.256  -2.274  -1.741  H22  9SU  48  
9SU  H23  H23  H   0  1  N  N  N  3.683  -10.081   -5.118   4.710  -2.778  -1.122  H23  9SU  49  
#   #
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
9SU  C26  C01  SING  N  N   1  
9SU  C26  C25  SING  N  N   2  
9SU  C01  C02  SING  N  N   3  
9SU  C25  C24  SING  N  N   4  
9SU  O04  C03  DOUB  N  N   5  
9SU  C02  C03  SING  N  N   6  
9SU  C02  C23  DOUB  N  N   7  
9SU  C24  C23  SING  N  N   8  
9SU  C03  N05  SING  N  N   9  
9SU  C23  N22  SING  N  N  10  
9SU  N05  C06  SING  N  N  11  
9SU  N22  C06  DOUB  N  N  12  
9SU  C06  N07  SING  N  N  13  
9SU  N07  C21  SING  N  N  14  
9SU  N07  C08  SING  N  N  15  
9SU  C21  C20  SING  N  N  16  
9SU  C08  C09  SING  N  N  17  
9SU  C20  C10  SING  N  N  18  
9SU  C09  C10  SING  N  N  19  
9SU  C10  C19  SING  N  N  20  
9SU  C10  C11  SING  N  N  21  
9SU  C19  N18  SING  N  N  22  
9SU  CL1  C12  SING  N  N  23  
9SU  C11  C12  DOUB  Y  N  24  
9SU  C11  C17  SING  Y  N  25  
9SU  C12  C14  SING  Y  N  26  
9SU  N18  C17  SING  N  N  27  
9SU  C17  C16  DOUB  Y  N  28  
9SU  C14  C15  DOUB  Y  N  29  
9SU  C16  C15  SING  Y  N  30  
9SU  C14  H1   SING  N  N  31  
9SU  C15  H2   SING  N  N  32  
9SU  C01  H3   SING  N  N  33  
9SU  C01  H4   SING  N  N  34  
9SU  C08  H5   SING  N  N  35  
9SU  C08  H6   SING  N  N  36  
9SU  C09  H7   SING  N  N  37  
9SU  C09  H8   SING  N  N  38  
9SU  C16  H9   SING  N  N  39  
9SU  C19  H10  SING  N  N  40  
9SU  C20  H11  SING  N  N  41  
9SU  C20  H12  SING  N  N  42  
9SU  C21  H13  SING  N  N  43  
9SU  C21  H14  SING  N  N  44  
9SU  C24  H15  SING  N  N  45  
9SU  C24  H16  SING  N  N  46  
9SU  C25  H17  SING  N  N  47  
9SU  C25  H18  SING  N  N  48  
9SU  C26  H19  SING  N  N  49  
9SU  C26  H20  SING  N  N  50  
9SU  N05  H21  SING  N  N  51  
9SU  C19  H22  SING  N  N  52  
9SU  N18  H23  SING  N  N  53  
#   #
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
9SU  SMILES            ACDLabs               12.01  "C15(CNc2c1c(ccc2)Cl)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5"  
9SU  InChI             InChI                 1.03   "InChI=1S/C20H23ClN4O/c21-14-5-3-7-16-17(14)20(12-22-16)8-10-25(11-9-20)19-23-15-6-2-1-4-13(15)18(26)24-19/h3,5,7,22H,1-2,4,6,8-12H2,(H,23,24,26)"  
9SU  InChIKey          InChI                 1.03   VYNMMNYWFMDPRI-UHFFFAOYSA-N  
9SU  SMILES_CANONICAL  CACTVS                3.385  "Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12"  
9SU  SMILES            CACTVS                3.385  "Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12"  
9SU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2"  
9SU  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2"  
#   #
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
9SU  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one"  
9SU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-(4-chloranylspiro[1,2-dihydroindole-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
9SU  "Create component"  2018-07-19  PDBJ  
9SU  "Initial release"   2019-04-03  RCSB  
##
