data_XXS
#

_chem_comp.id                                   XXS
_chem_comp.name                                 "4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H24 N6 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-18
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       412.509
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XXS
_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       7LB3
_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
XXS  C10  C1   C  0  1  N  N  R  17.577  20.697  65.338   1.524  -2.878   0.513  C10  XXS   1  
XXS  C13  C2   C  0  1  N  N  N  15.577  19.041  64.134  -0.467  -4.798  -0.186  C13  XXS   2  
XXS  C15  C3   C  0  1  N  N  N  17.204  20.754  66.829   2.024  -2.452  -0.869  C15  XXS   3  
XXS  C17  C4   C  0  1  Y  N  N  21.286  19.083  66.297   0.689   0.942   0.248  C17  XXS   4  
XXS  C20  C5   C  0  1  Y  N  N  24.208  20.399  68.337   2.741   4.056  -0.255  C20  XXS   5  
XXS  C21  C6   C  0  1  Y  N  N  24.246  21.742  67.956   4.020   3.553  -0.345  C21  XXS   6  
XXS  C22  C7   C  0  1  Y  N  N  23.334  22.261  66.999   4.240   2.181  -0.247  C22  XXS   7  
XXS  C24  C8   C  0  1  Y  N  N  21.623  22.244  65.544   3.677   0.000   0.004  C24  XXS   8  
XXS  C28  C9   C  0  1  N  N  N  23.380  15.362  66.535  -3.301   0.516  -2.175  C28  XXS   9  
XXS  C03  C10  C  0  1  N  N  N  20.814  15.412  65.972  -2.963   1.297   0.617  C03  XXS  10  
XXS  C04  C11  C  0  1  N  N  N  20.007  14.208  65.495  -3.480   1.657   2.012  C04  XXS  11  
XXS  C05  C12  C  0  1  N  N  N  21.115  14.785  64.616  -3.061   2.764   1.042  C05  XXS  12  
XXS  C06  C13  C  0  1  Y  N  N  20.595  16.931  65.945  -1.587   0.691   0.521  C06  XXS  13  
XXS  C07  C14  C  0  1  Y  N  N  19.334  17.364  65.501  -1.417  -0.677   0.624  C07  XXS  14  
XXS  C08  C15  C  0  1  Y  N  N  19.153  18.744  65.497  -0.123  -1.197   0.539  C08  XXS  15  
XXS  C11  C16  C  0  1  N  N  N  16.400  21.192  64.498   1.725  -4.386   0.687  C11  XXS  16  
XXS  C14  C17  C  0  1  N  N  N  16.699  18.410  64.976  -0.691  -3.293  -0.368  C14  XXS  17  
XXS  C18  C18  C  0  1  Y  N  N  22.350  20.053  66.833   1.847   1.841   0.040  C18  XXS  18  
XXS  C19  C19  C  0  1  Y  N  N  23.247  19.536  67.782   1.659   3.211  -0.061  C19  XXS  19  
XXS  C23  C20  C  0  1  Y  N  N  22.383  21.427  66.444   3.152   1.311  -0.056  C23  XXS  20  
XXS  N01  N1   N  0  1  N  N  N  21.915  13.439  67.552  -5.206   1.756  -0.766  N01  XXS  21  
XXS  N09  N2   N  0  1  N  N  N  17.889  19.296  65.023   0.094  -2.562   0.637  N09  XXS  22  
XXS  N16  N3   N  0  1  Y  N  N  20.115  19.570  65.905   0.895  -0.365   0.347  N16  XXS  23  
XXS  N25  N4   N  0  1  Y  N  N  22.123  23.476  65.581   4.970   0.062  -0.135  N25  XXS  24  
XXS  N26  N5   N  0  1  Y  N  N  23.161  23.494  66.459   5.364   1.396  -0.295  N26  XXS  25  
XXS  N27  N6   N  0  1  Y  N  N  21.527  17.784  66.368  -0.528   1.463   0.335  N27  XXS  26  
XXS  O12  O1   O  0  1  N  N  N  15.314  20.318  64.623   0.932  -5.082  -0.278  O12  XXS  27  
XXS  O29  O2   O  0  1  N  N  N  21.530  15.697  68.672  -4.846  -0.488  -0.181  O29  XXS  28  
XXS  S02  S1   S  0  1  N  N  R  21.859  14.977  67.446  -4.171   0.693  -0.593  S02  XXS  29  
XXS  H1   H1   H  0  1  N  N  N  18.454  21.335  65.155   2.083  -2.345   1.283  H1   XXS  30  
XXS  H2   H2   H  0  1  N  N  N  14.669  18.424  64.205  -0.837  -5.105   0.792  H2   XXS  31  
XXS  H3   H3   H  0  1  N  N  N  15.895  19.106  63.083  -1.000  -5.343  -0.965  H3   XXS  32  
XXS  H4   H4   H  0  1  N  N  N  18.051  20.398  67.433   1.465  -2.985  -1.638  H4   XXS  33  
XXS  H5   H5   H  0  1  N  N  N  16.965  21.791  67.108   1.879  -1.379  -0.992  H5   XXS  34  
XXS  H6   H6   H  0  1  N  N  N  16.328  20.114  67.012   3.084  -2.688  -0.961  H6   XXS  35  
XXS  H7   H7   H  0  1  N  N  N  24.918  20.023  69.059   2.580   5.121  -0.333  H7   XXS  36  
XXS  H8   H8   H  0  1  N  N  N  24.982  22.398  68.397   4.854   4.223  -0.492  H8   XXS  37  
XXS  H9   H9   H  0  1  N  N  N  20.789  21.916  64.941   3.101  -0.903   0.144  H9   XXS  38  
XXS  H10  H10  H  0  1  N  N  N  24.251  15.192  67.185  -2.533  -0.252  -2.083  H10  XXS  39  
XXS  H11  H11  H  0  1  N  N  N  23.451  14.713  65.650  -4.011   0.228  -2.950  H11  XXS  40  
XXS  H12  H12  H  0  1  N  N  N  23.360  16.415  66.217  -2.836   1.464  -2.442  H12  XXS  41  
XXS  H13  H13  H  0  1  N  N  N  18.953  14.332  65.204  -4.546   1.531   2.201  H13  XXS  42  
XXS  H14  H14  H  0  1  N  N  N  20.141  13.229  65.978  -2.825   1.456   2.859  H14  XXS  43  
XXS  H15  H15  H  0  1  N  N  N  22.047  14.221  64.466  -2.130   3.291   1.251  H15  XXS  44  
XXS  H16  H16  H  0  1  N  N  N  20.859  15.324  63.692  -3.852   3.366   0.593  H16  XXS  45  
XXS  H17  H17  H  0  1  N  N  N  18.563  16.677  65.186  -2.265  -1.328   0.775  H17  XXS  46  
XXS  H18  H18  H  0  1  N  N  N  16.704  21.245  63.442   2.777  -4.632   0.539  H18  XXS  47  
XXS  H19  H19  H  0  1  N  N  N  16.102  22.193  64.844   1.419  -4.681   1.691  H19  XXS  48  
XXS  H20  H20  H  0  1  N  N  N  16.332  18.246  66.000  -0.370  -2.996  -1.367  H20  XXS  49  
XXS  H21  H21  H  0  1  N  N  N  16.985  17.446  64.530  -1.749  -3.065  -0.242  H21  XXS  50  
XXS  H22  H22  H  0  1  N  N  N  23.200  18.499  68.079   0.663   3.623   0.011  H22  XXS  51  
XXS  H23  H23  H  0  1  N  N  N  21.712  13.120  68.478  -5.756   2.024  -0.014  H23  XXS  52  
XXS  H24  H24  H  0  1  N  N  N  23.715  24.298  66.675   6.274   1.711  -0.417  H24  XXS  53  
#   #
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
XXS  C13  O12  SING  N  N   1  
XXS  C13  C14  SING  N  N   2  
XXS  C11  O12  SING  N  N   3  
XXS  C11  C10  SING  N  N   4  
XXS  C05  C04  SING  N  N   5  
XXS  C05  C03  SING  N  N   6  
XXS  C14  N09  SING  N  N   7  
XXS  N09  C10  SING  N  N   8  
XXS  N09  C08  SING  N  N   9  
XXS  C10  C15  SING  N  N  10  
XXS  C04  C03  SING  N  N  11  
XXS  C08  C07  DOUB  Y  N  12  
XXS  C08  N16  SING  Y  N  13  
XXS  C07  C06  SING  Y  N  14  
XXS  C24  N25  DOUB  Y  N  15  
XXS  C24  C23  SING  Y  N  16  
XXS  N25  N26  SING  Y  N  17  
XXS  N16  C17  DOUB  Y  N  18  
XXS  C06  C03  SING  N  N  19  
XXS  C06  N27  DOUB  Y  N  20  
XXS  C03  S02  SING  N  N  21  
XXS  C17  N27  SING  Y  N  22  
XXS  C17  C18  SING  N  N  23  
XXS  C23  C18  SING  Y  N  24  
XXS  C23  C22  DOUB  Y  N  25  
XXS  N26  C22  SING  Y  N  26  
XXS  C28  S02  SING  N  N  27  
XXS  C18  C19  DOUB  Y  N  28  
XXS  C22  C21  SING  Y  N  29  
XXS  S02  N01  DOUB  N  N  30  
XXS  S02  O29  DOUB  N  N  31  
XXS  C19  C20  SING  Y  N  32  
XXS  C21  C20  DOUB  Y  N  33  
XXS  C10  H1   SING  N  N  34  
XXS  C13  H2   SING  N  N  35  
XXS  C13  H3   SING  N  N  36  
XXS  C15  H4   SING  N  N  37  
XXS  C15  H5   SING  N  N  38  
XXS  C15  H6   SING  N  N  39  
XXS  C20  H7   SING  N  N  40  
XXS  C21  H8   SING  N  N  41  
XXS  C24  H9   SING  N  N  42  
XXS  C28  H10  SING  N  N  43  
XXS  C28  H11  SING  N  N  44  
XXS  C28  H12  SING  N  N  45  
XXS  C04  H13  SING  N  N  46  
XXS  C04  H14  SING  N  N  47  
XXS  C05  H15  SING  N  N  48  
XXS  C05  H16  SING  N  N  49  
XXS  C07  H17  SING  N  N  50  
XXS  C11  H18  SING  N  N  51  
XXS  C11  H19  SING  N  N  52  
XXS  C14  H20  SING  N  N  53  
XXS  C14  H21  SING  N  N  54  
XXS  C19  H22  SING  N  N  55  
XXS  N01  H23  SING  N  N  56  
XXS  N26  H24  SING  N  N  57  
#   #
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
XXS  SMILES            ACDLabs               12.01  "C1(C)COCCN1c5cc(C2(S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5"  
XXS  InChI             InChI                 1.03   "InChI=1S/C20H24N6O2S/c1-13-12-28-9-8-26(13)18-10-17(20(6-7-20)29(2,21)27)23-19(24-18)14-4-3-5-16-15(14)11-22-25-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,22,25)/t13-,29-/m1/s1"  
XXS  InChIKey          InChI                 1.03   RGWFSUWYUBMWFI-JYCIKRDWSA-N  
XXS  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5(CC5)[S@](C)(=N)=O"  
XXS  SMILES            CACTVS                3.385  "C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5(CC5)[S](C)(=N)=O"  
XXS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(CC5)[S@](=N)(=O)C"  
XXS  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(CC5)S(=N)(=O)C"  
#   #
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
XXS  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole"  
XXS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "azanylidene-[1-[2-(1~{H}-indazol-4-yl)-6-[(3~{R})-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxidanylidene-$l^{6}-sulfane"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XXS  "Create component"  2021-01-18  RCSB  
XXS  "Initial release"   2022-01-12  RCSB  
##
