data_X1A
#

_chem_comp.id                                   X1A
_chem_comp.name                                 "N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H22 N8 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-20
_chem_comp.pdbx_modified_date                   2020-11-27
_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                       398.485
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    X1A
_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       7KHV
_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
X1A  C2   C1   C  0  1  N  N  N  55.922   3.570  36.403  -7.461   1.449  -0.533  C2   X1A   1  
X1A  C3   C2   C  0  1  N  N  N  55.861   2.146  35.927  -8.632   2.373  -0.315  C3   X1A   2  
X1A  C5   C3   C  0  1  Y  N  N  54.751   5.602  36.916  -5.595   0.250   0.304  C5   X1A   3  
X1A  C7   C4   C  0  1  Y  N  N  53.998   7.660  37.213  -4.185  -1.035  -0.851  C7   X1A   4  
X1A  C8   C5   C  0  1  Y  N  N  55.253   7.889  37.619  -3.613  -1.211   0.341  C8   X1A   5  
X1A  N10  N1   N  0  1  N  N  N  55.519   9.405  39.586  -1.187  -1.242   0.485  N10  X1A   6  
X1A  C11  C6   C  0  1  N  N  N  56.255   8.925  40.785  -0.627  -1.355  -0.877  C11  X1A   7  
X1A  C12  C7   C  0  1  N  N  N  54.877   8.920  41.480   0.747  -1.445  -0.233  C12  X1A   8  
X1A  C16  C8   C  0  1  N  N  N  54.204  10.055  42.263   1.522  -0.138  -0.063  C16  X1A   9  
X1A  C17  C9   C  0  1  Y  N  N  51.621  10.171  42.574   3.999   0.413  -0.034  C17  X1A  10  
X1A  C18  C10  C  0  1  Y  N  N  51.526  11.561  42.460   3.757   1.768   0.088  C18  X1A  11  
X1A  C19  C11  C  0  1  Y  N  N  50.262  12.149  42.565   4.838   2.643   0.154  C19  X1A  12  
X1A  C24  C12  C  0  1  Y  N  N  48.791   8.016  43.117   7.177  -1.111  -0.205  C24  X1A  13  
X1A  C27  C13  C  0  1  N  N  N  54.330   8.725  40.106  -0.000  -1.967   0.983  C27  X1A  14  
X1A  O1   O1   O  0  1  N  N  N  57.019   4.045  36.662  -7.220   1.028  -1.644  O1   X1A  15  
X1A  N4   N2   N  0  1  N  N  N  54.763   4.274  36.524  -6.678   1.097   0.506  N4   X1A  16  
X1A  N6   N3   N  0  1  Y  N  N  53.751   6.416  36.837  -5.247  -0.251  -0.840  N6   X1A  17  
X1A  C9   C14  C  0  1  N  N  N  55.903   9.126  38.176  -2.400  -2.059   0.624  C9   X1A  18  
X1A  C13  C15  C  0  1  N  N  N  54.565   7.792  42.435   1.750  -2.409  -0.888  C13  X1A  19  
X1A  C14  C16  C  0  1  N  N  N  53.029   8.047  42.552   3.085  -1.946  -0.247  C14  X1A  20  
X1A  N15  N4   N  0  1  N  N  N  52.842   9.509  42.484   2.955  -0.482  -0.108  N15  X1A  21  
X1A  C20  C17  C  0  1  N  N  N  50.149  13.640  42.439   4.594   4.124   0.289  C20  X1A  22  
X1A  N21  N5   N  0  1  Y  N  N  49.155  11.458  42.754   6.071   2.186   0.100  N21  X1A  23  
X1A  C22  C18  C  0  1  Y  N  N  49.210  10.131  42.867   6.320   0.877  -0.018  C22  X1A  24  
X1A  N23  N6   N  0  1  Y  N  N  48.255   9.228  43.067   7.451   0.183  -0.093  N23  X1A  25  
X1A  N25  N7   N  0  1  Y  N  N  50.089   8.120  42.945   5.878  -1.287  -0.206  N25  X1A  26  
X1A  N26  N8   N  0  1  Y  N  N  50.428   9.479  42.783   5.292  -0.021  -0.087  N26  X1A  27  
X1A  S28  S1   S  0  1  Y  N  N  56.128   6.405  37.498  -4.523  -0.278   1.527  S28  X1A  28  
X1A  H3   H1   H  0  1  N  N  N  56.878   1.729  35.884  -8.309   3.406  -0.443  H3   X1A  29  
X1A  H2   H2   H  0  1  N  N  N  55.251   1.552  36.624  -9.414   2.144  -1.038  H2   X1A  30  
X1A  H1   H3   H  0  1  N  N  N  55.409   2.114  34.925  -9.019   2.236   0.695  H1   X1A  31  
X1A  H5   H4   H  0  1  N  N  N  53.244   8.433  37.194  -3.815  -1.503  -1.751  H5   X1A  32  
X1A  H8   H6   H  0  1  N  N  N  56.727   7.937  40.678  -0.924  -2.265  -1.397  H8   X1A  33  
X1A  H9   H7   H  0  1  N  N  N  56.984   9.636  41.200  -0.766  -0.458  -1.481  H9   X1A  34  
X1A  H14  H8   H  0  1  N  N  N  54.719  10.243  43.217   1.278   0.549  -0.874  H14  X1A  35  
X1A  H15  H9   H  0  1  N  N  N  54.172  10.983  41.674   1.279   0.318   0.897  H15  X1A  36  
X1A  H16  H10  H  0  1  N  N  N  52.406  12.165  42.295   2.745   2.142   0.132  H16  X1A  37  
X1A  H20  H11  H  0  1  N  N  N  48.249   7.095  43.273   7.911  -1.898  -0.283  H20  X1A  38  
X1A  H21  H12  H  0  1  N  N  N  53.383   9.251  39.913   0.382  -1.581   1.928  H21  X1A  39  
X1A  H22  H13  H  0  1  N  N  N  54.235   7.673  39.798  -0.122  -3.050   0.987  H22  X1A  40  
X1A  H4   H14  H  0  1  N  N  N  53.895   3.819  36.324  -6.871   1.434   1.395  H4   X1A  41  
X1A  H6   H15  H  0  1  N  N  N  56.995   8.999  38.130  -2.460  -2.451   1.640  H6   X1A  42  
X1A  H7   H16  H  0  1  N  N  N  55.607   9.986  37.556  -2.363  -2.888  -0.083  H7   X1A  43  
X1A  H10  H17  H  0  1  N  N  N  54.795   6.805  42.007   1.527  -3.443  -0.624  H10  X1A  44  
X1A  H11  H18  H  0  1  N  N  N  55.083   7.903  43.399   1.769  -2.279  -1.970  H11  X1A  45  
X1A  H13  H19  H  0  1  N  N  N  52.498   7.557  41.723   3.216  -2.408   0.732  H13  X1A  46  
X1A  H12  H20  H  0  1  N  N  N  52.651   7.659  43.510   3.923  -2.193  -0.897  H12  X1A  47  
X1A  H18  H21  H  0  1  N  N  N  49.094  13.937  42.530   4.547   4.390   1.345  H18  X1A  48  
X1A  H17  H22  H  0  1  N  N  N  50.735  14.121  43.236   5.408   4.671  -0.188  H17  X1A  49  
X1A  H19  H23  H  0  1  N  N  N  50.535  13.955  41.458   3.652   4.383  -0.194  H19  X1A  50  
#   #
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
X1A  C3   C2   SING  N  N   1  
X1A  C2   N4   SING  N  N   2  
X1A  C2   O1   DOUB  N  N   3  
X1A  N4   C5   SING  N  N   4  
X1A  N6   C5   DOUB  Y  N   5  
X1A  N6   C7   SING  Y  N   6  
X1A  C5   S28  SING  Y  N   7  
X1A  C7   C8   DOUB  Y  N   8  
X1A  S28  C8   SING  Y  N   9  
X1A  C8   C9   SING  N  N  10  
X1A  C9   N10  SING  N  N  11  
X1A  N10  C27  SING  N  N  12  
X1A  N10  C11  SING  N  N  13  
X1A  C27  C12  SING  N  N  14  
X1A  C11  C12  SING  N  N  15  
X1A  C12  C16  SING  N  N  16  
X1A  C12  C13  SING  N  N  17  
X1A  C16  N15  SING  N  N  18  
X1A  C13  C14  SING  N  N  19  
X1A  C20  C19  SING  N  N  20  
X1A  C18  C19  SING  Y  N  21  
X1A  C18  C17  DOUB  Y  N  22  
X1A  N15  C14  SING  N  N  23  
X1A  N15  C17  SING  N  N  24  
X1A  C19  N21  DOUB  Y  N  25  
X1A  C17  N26  SING  Y  N  26  
X1A  N21  C22  SING  Y  N  27  
X1A  N26  C22  SING  Y  N  28  
X1A  N26  N25  SING  Y  N  29  
X1A  C22  N23  DOUB  Y  N  30  
X1A  N25  C24  DOUB  Y  N  31  
X1A  N23  C24  SING  Y  N  32  
X1A  C3   H3   SING  N  N  33  
X1A  C3   H2   SING  N  N  34  
X1A  C3   H1   SING  N  N  35  
X1A  C7   H5   SING  N  N  36  
X1A  C11  H8   SING  N  N  37  
X1A  C11  H9   SING  N  N  38  
X1A  C16  H14  SING  N  N  39  
X1A  C16  H15  SING  N  N  40  
X1A  C18  H16  SING  N  N  41  
X1A  C24  H20  SING  N  N  42  
X1A  C27  H21  SING  N  N  43  
X1A  C27  H22  SING  N  N  44  
X1A  N4   H4   SING  N  N  45  
X1A  C9   H6   SING  N  N  46  
X1A  C9   H7   SING  N  N  47  
X1A  C13  H10  SING  N  N  48  
X1A  C13  H11  SING  N  N  49  
X1A  C14  H13  SING  N  N  50  
X1A  C14  H12  SING  N  N  51  
X1A  C20  H18  SING  N  N  52  
X1A  C20  H17  SING  N  N  53  
X1A  C20  H19  SING  N  N  54  
#   #
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
X1A  SMILES            ACDLabs               12.01  "C(Nc1sc(cn1)CN2CC5(C2)CN(c3n4c(nc(c3)C)ncn4)CC5)(=O)C"  
X1A  InChI             InChI                 1.03   "InChI=1S/C18H22N8OS/c1-12-5-15(26-16(22-12)20-11-21-26)25-4-3-18(10-25)8-24(9-18)7-14-6-19-17(28-14)23-13(2)27/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23,27)"  
X1A  InChIKey          InChI                 1.03   DSEWUBFXIVTHKH-UHFFFAOYSA-N  
X1A  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1sc(CN2CC3(CCN(C3)c4cc(C)nc5ncnn45)C2)cn1"  
X1A  SMILES            CACTVS                3.385  "CC(=O)Nc1sc(CN2CC3(CCN(C3)c4cc(C)nc5ncnn45)C2)cn1"  
X1A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc(s5)NC(=O)C"  
X1A  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc(s5)NC(=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
X1A  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide"  
X1A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[5-[[7-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
X1A  "Create component"  2020-11-20  RCSB  
X1A  "Initial release"   2020-12-02  RCSB  
##
