data_ZSG
#

_chem_comp.id                                   ZSG
_chem_comp.name                                 "(8S)-5-(2-aminopyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H22 N8 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-28
_chem_comp.pdbx_modified_date                   2021-08-27
_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                       330.388
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZSG
_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       5SAP
_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
ZSG  N1   N1   N  0  1  N  N  N  32.825   9.249  68.649   3.868  -0.017   0.140  N1   ZSG   1  
ZSG  C7   C1   C  0  1  Y  N  N  30.281   9.058  64.892  -0.718  -0.594   0.169  C7   ZSG   2  
ZSG  C8   C2   C  0  1  N  N  N  29.400   9.070  63.653  -2.178  -0.965   0.230  C8   ZSG   3  
ZSG  N2   N2   N  0  1  N  N  N  29.316   7.737  63.058  -2.943   0.068  -0.491  N2   ZSG   4  
ZSG  C9   C3   C  0  1  N  N  N  29.379   6.593  63.970  -2.563   1.414  -0.040  C9   ZSG   5  
ZSG  C1   C4   C  0  1  N  N  N  34.832  11.226  72.045   8.453   1.593   0.045  C1   ZSG   6  
ZSG  C5   C5   C  0  1  Y  N  N  31.478   9.449  66.701   1.477  -0.535   0.220  C5   ZSG   7  
ZSG  C6   C6   C  0  1  Y  N  N  30.659  10.063  65.742   0.350  -1.368   0.430  C6   ZSG   8  
ZSG  N3   N3   N  0  1  Y  N  N  30.859   7.928  65.353  -0.260   0.635  -0.182  N3   ZSG   9  
ZSG  C4   C7   C  0  1  N  N  N  32.153  10.088  67.857   2.895  -0.920   0.376  C4   ZSG  10  
ZSG  C3   C8   C  0  1  N  N  N  33.475   9.666  69.885   5.274  -0.400   0.289  C3   ZSG  11  
ZSG  C2   C9   C  0  1  N  N  N  34.101  11.038  69.760   6.166   0.800  -0.034  C2   ZSG  12  
ZSG  N4   N4   N  0  1  Y  N  N  31.611   8.132  66.468   1.021   0.647  -0.146  N4   ZSG  13  
ZSG  N    N5   N  0  1  N  N  N  35.247  11.222  70.647   7.576   0.416   0.115  N    ZSG  14  
ZSG  C    C10  C  0  1  N  N  N  35.942  12.463  70.329   7.959  -0.586  -0.890  C    ZSG  15  
ZSG  O    O1   O  0  1  N  N  N  32.063  11.297  68.064   3.184  -2.050   0.717  O    ZSG  16  
ZSG  C10  C11  C  0  1  N  N  N  30.673   6.615  64.746  -1.152   1.749  -0.537  C10  ZSG  17  
ZSG  C11  C12  C  0  1  Y  N  N  29.432   7.540  61.705  -4.306  -0.136  -0.351  C11  ZSG  18  
ZSG  C12  C13  C  0  1  Y  N  N  29.510   8.619  60.824  -4.882  -1.354  -0.721  C12  ZSG  19  
ZSG  C13  C14  C  0  1  Y  N  N  29.634   8.285  59.490  -6.245  -1.513  -0.564  C13  ZSG  20  
ZSG  C14  C15  C  0  1  Y  N  N  29.591   6.058  59.968  -6.389   0.632   0.271  C14  ZSG  21  
ZSG  N5   N6   N  0  1  Y  N  N  29.675   7.027  59.033  -6.962  -0.513  -0.072  N5   ZSG  22  
ZSG  N6   N7   N  0  1  N  N  N  29.638   4.786  59.544  -7.171   1.650   0.788  N6   ZSG  23  
ZSG  N7   N8   N  0  1  Y  N  N  29.471   6.263  61.298  -5.084   0.822   0.141  N7   ZSG  24  
ZSG  H10  H1   H  0  1  N  N  N  32.885   8.287  68.381   3.637   0.885  -0.132  H10  ZSG  25  
ZSG  H12  H2   H  0  1  N  N  N  28.390   9.403  63.933  -2.331  -1.935  -0.244  H12  ZSG  26  
ZSG  H13  H3   H  0  1  N  N  N  29.825   9.767  62.916  -2.504  -1.007   1.269  H13  ZSG  27  
ZSG  H14  H4   H  0  1  N  N  N  28.534   6.641  64.672  -3.270   2.142  -0.438  H14  ZSG  28  
ZSG  H15  H5   H  0  1  N  N  N  29.320   5.661  63.388  -2.582   1.451   1.049  H15  ZSG  29  
ZSG  H5   H6   H  0  1  N  N  N  34.309  10.286  72.275   8.193   2.287   0.844  H5   ZSG  30  
ZSG  H3   H7   H  0  1  N  N  N  35.718  11.320  72.690   9.491   1.280   0.159  H3   ZSG  31  
ZSG  H4   H8   H  0  1  N  N  N  34.156  12.075  72.224   8.325   2.084  -0.919  H4   ZSG  32  
ZSG  H11  H9   H  0  1  N  N  N  30.385  11.106  65.686   0.349  -2.404   0.735  H11  ZSG  33  
ZSG  H8   H10  H  0  1  N  N  N  34.261   8.938  70.136   5.456  -0.722   1.315  H8   ZSG  34  
ZSG  H9   H11  H  0  1  N  N  N  32.726   9.689  70.690   5.502  -1.218  -0.394  H9   ZSG  35  
ZSG  H6   H12  H  0  1  N  N  N  33.341  11.794  70.006   5.984   1.122  -1.060  H6   ZSG  36  
ZSG  H7   H13  H  0  1  N  N  N  34.435  11.178  68.721   5.938   1.617   0.649  H7   ZSG  37  
ZSG  H1   H15  H  0  1  N  N  N  36.251  12.451  69.273   8.986  -0.904  -0.712  H1   ZSG  38  
ZSG  H    H16  H  0  1  N  N  N  35.269  13.315  70.504   7.294  -1.446  -0.816  H    ZSG  39  
ZSG  H2   H17  H  0  1  N  N  N  36.831  12.560  70.970   7.880  -0.150  -1.885  H2   ZSG  40  
ZSG  H16  H18  H  0  1  N  N  N  30.640   5.849  65.535  -1.165   1.877  -1.620  H16  ZSG  41  
ZSG  H17  H19  H  0  1  N  N  N  31.511   6.405  64.066  -0.803   2.665  -0.062  H17  ZSG  42  
ZSG  H18  H20  H  0  1  N  N  N  29.476   9.644  61.162  -4.275  -2.153  -1.120  H18  ZSG  43  
ZSG  H19  H21  H  0  1  N  N  N  29.702   9.088  58.771  -6.721  -2.441  -0.840  H19  ZSG  44  
ZSG  H20  H22  H  0  1  N  N  N  29.733   4.769  58.549  -6.763   2.489   1.050  H20  ZSG  45  
ZSG  H21  H23  H  0  1  N  N  N  30.421   4.324  59.961  -8.128   1.523   0.888  H21  ZSG  46  
#   #
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
ZSG  C    N    SING  N  N   1  
ZSG  C1   N    SING  N  N   2  
ZSG  N    C2   SING  N  N   3  
ZSG  C2   C3   SING  N  N   4  
ZSG  C3   N1   SING  N  N   5  
ZSG  N1   C4   SING  N  N   6  
ZSG  C4   O    DOUB  N  N   7  
ZSG  C5   C4   SING  N  N   8  
ZSG  C5   C6   SING  Y  N   9  
ZSG  C6   C7   DOUB  Y  N  10  
ZSG  C7   C8   SING  N  N  11  
ZSG  C8   N2   SING  N  N  12  
ZSG  N2   C9   SING  N  N  13  
ZSG  C9   C10  SING  N  N  14  
ZSG  C10  N3   SING  N  N  15  
ZSG  C7   N3   SING  Y  N  16  
ZSG  N3   N4   SING  Y  N  17  
ZSG  N4   C5   DOUB  Y  N  18  
ZSG  C11  N2   SING  N  N  19  
ZSG  C11  C12  DOUB  Y  N  20  
ZSG  C12  C13  SING  Y  N  21  
ZSG  C13  N5   DOUB  Y  N  22  
ZSG  N5   C14  SING  Y  N  23  
ZSG  N6   C14  SING  N  N  24  
ZSG  C14  N7   DOUB  Y  N  25  
ZSG  N7   C11  SING  Y  N  26  
ZSG  N1   H10  SING  N  N  27  
ZSG  C8   H12  SING  N  N  28  
ZSG  C8   H13  SING  N  N  29  
ZSG  C9   H14  SING  N  N  30  
ZSG  C9   H15  SING  N  N  31  
ZSG  C1   H5   SING  N  N  32  
ZSG  C1   H3   SING  N  N  33  
ZSG  C1   H4   SING  N  N  34  
ZSG  C6   H11  SING  N  N  35  
ZSG  C3   H8   SING  N  N  36  
ZSG  C3   H9   SING  N  N  37  
ZSG  C2   H6   SING  N  N  38  
ZSG  C2   H7   SING  N  N  39  
ZSG  C    H1   SING  N  N  40  
ZSG  C    H    SING  N  N  41  
ZSG  C    H2   SING  N  N  42  
ZSG  C10  H16  SING  N  N  43  
ZSG  C10  H17  SING  N  N  44  
ZSG  C12  H18  SING  N  N  45  
ZSG  C13  H19  SING  N  N  46  
ZSG  N6   H20  SING  N  N  47  
ZSG  N6   H21  SING  N  N  48  
#   #
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
ZSG  SMILES            ACDLabs               12.01  "CN(C)CCNC(=O)c1cc2CN(CCn2n1)c1ccnc(N)n1"  
ZSG  InChI             InChI                 1.03   "InChI=1S/C15H22N8O/c1-21(2)6-5-17-14(24)12-9-11-10-22(7-8-23(11)20-12)13-3-4-18-15(16)19-13/h3-4,9H,5-8,10H2,1-2H3,(H,17,24)(H2,16,18,19)"  
ZSG  InChIKey          InChI                 1.03   SOQWCHRGAQNWSN-UHFFFAOYSA-N  
ZSG  SMILES_CANONICAL  CACTVS                3.385  "CN(C)CCNC(=O)c1cc2CN(CCn2n1)c3ccnc(N)n3"  
ZSG  SMILES            CACTVS                3.385  "CN(C)CCNC(=O)c1cc2CN(CCn2n1)c3ccnc(N)n3"  
ZSG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)CCNC(=O)c1cc2n(n1)CCN(C2)c3ccnc(n3)N"  
ZSG  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)CCNC(=O)c1cc2n(n1)CCN(C2)c3ccnc(n3)N"  
#   #
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
ZSG  "SYSTEMATIC NAME"  ACDLabs               12.01  "(8S)-5-(2-aminopyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide"  
ZSG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-(2-azanylpyrimidin-4-yl)-~{N}-[2-(dimethylamino)ethyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-2-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZSG  "Create component"  2021-05-28  RCSB  
ZSG  "Initial release"   2021-09-01  RCSB  
##
