data_JSK
#

_chem_comp.id                                   JSK
_chem_comp.name                                 "(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H25 N7 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-22
_chem_comp.pdbx_modified_date                   2019-06-28
_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                       391.425
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JSK
_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       6R4K
_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
JSK  C01  C1   C  0  1  N  N  N   -1.062  -39.283  60.790  -4.909  -1.321   0.502  C01  JSK   1  
JSK  C02  C2   C  0  1  Y  N  N   -5.326  -37.159  57.483   0.596   0.432  -1.400  C02  JSK   2  
JSK  C03  C3   C  0  1  N  N  N   -0.849  -37.820  64.100  -7.211   1.566   0.380  C03  JSK   3  
JSK  C04  C4   C  0  1  N  N  R   -1.118  -39.331  64.599  -8.153   0.452   0.884  C04  JSK   4  
JSK  C05  C5   C  0  1  N  N  S   -1.360  -40.189  63.334  -7.388  -0.864   0.631  C05  JSK   5  
JSK  C06  C6   C  0  1  Y  N  N   -3.610  -35.473  56.763   0.315   0.304   0.992  C06  JSK   6  
JSK  C07  C7   C  0  1  Y  N  N   -4.008  -36.582  57.608  -0.205   0.162  -0.293  C07  JSK   7  
JSK  C08  C8   C  0  1  Y  N  N   -2.984  -37.023  58.409  -1.611  -0.277  -0.482  C08  JSK   8  
JSK  C09  C9   C  0  1  Y  N  N   -2.995  -38.304  59.282  -2.516  -0.571   0.496  C09  JSK   9  
JSK  C10  C10  C  0  1  Y  N  N   -6.233  -36.574  56.534   1.904   0.835  -1.222  C10  JSK  10  
JSK  C11  C11  C  0  1  Y  N  N   -5.802  -35.465  55.746   2.421   0.970   0.059  C11  JSK  11  
JSK  C12  C12  C  0  1  Y  N  N   -4.511  -34.916  55.850   1.625   0.702   1.164  C12  JSK  12  
JSK  C13  C13  C  0  1  N  N  N   -7.750  -35.597  54.298   4.473   1.622  -0.949  C13  JSK  13  
JSK  C14  C14  C  0  1  N  N  N   -8.357  -34.535  53.363   5.890   2.047  -0.558  C14  JSK  14  
JSK  C15  C15  C  0  1  N  N  N   -9.686  -34.000  51.465   7.890   1.251   0.497  C15  JSK  15  
JSK  C16  C16  C  0  1  N  N  N  -10.959  -33.388  52.173   8.499   0.021   1.173  C16  JSK  16  
JSK  C17  C17  C  0  1  N  N  S   -1.580  -39.152  62.236  -6.048  -0.434  -0.004  C17  JSK  17  
JSK  N01  N1   N  0  1  N  N  N   -0.540  -38.156  62.719  -5.853   0.968   0.449  N01  JSK  18  
JSK  N02  N2   N  0  1  Y  N  N   -1.583  -38.205  59.816  -3.656  -0.921  -0.142  N02  JSK  19  
JSK  N03  N3   N  0  1  Y  N  N   -1.074  -37.118  59.288  -3.454  -0.842  -1.410  N03  JSK  20  
JSK  N04  N4   N  0  1  Y  N  N   -1.807  -36.441  58.471  -2.250  -0.457  -1.651  N04  JSK  21  
JSK  N05  N5   N  0  1  N  N  N  -11.375  -32.159  51.309   8.621  -1.063   0.195  N05  JSK  22  
JSK  N06  N6   N  0  1  N  N  N  -11.368  -31.931  50.009   9.156  -2.299   0.582  N06  JSK  23  
JSK  N07  N7   N  0  1  N  N  N  -12.178  -32.368  49.109   9.259  -3.216  -0.245  N07  JSK  24  
JSK  O01  O1   O  0  1  N  N  N   -2.419  -41.195  63.581  -8.119  -1.698  -0.270  O01  JSK  25  
JSK  O02  O2   O  0  1  N  N  N   -2.113  -39.499  65.624  -9.376   0.465   0.145  O02  JSK  26  
JSK  O03  O3   O  0  1  N  N  N   -6.648  -34.810  54.794   3.711   1.362   0.231  O03  JSK  27  
JSK  O04  O4   O  0  1  N  N  N   -9.038  -35.021  52.227   6.553   0.958   0.089  O04  JSK  28  
JSK  H1   H1   H  0  1  N  N  N   -1.366  -40.268  60.405  -4.814  -1.211   1.582  H1   JSK  29  
JSK  H2   H2   H  0  1  N  N  N    0.036  -39.222  60.813  -5.125  -2.362   0.261  H2   JSK  30  
JSK  H3   H3   H  0  1  N  N  N   -5.621  -38.005  58.085   0.196   0.322  -2.397  H3   JSK  31  
JSK  H4   H4   H  0  1  N  N  N   -0.003  -37.347  64.620  -7.456   1.836  -0.647  H4   JSK  32  
JSK  H5   H5   H  0  1  N  N  N   -1.739  -37.180  64.191  -7.276   2.441   1.028  H5   JSK  33  
JSK  H6   H6   H  0  1  N  N  N   -0.160  -39.673  65.017  -8.353   0.577   1.948  H6   JSK  34  
JSK  H7   H7   H  0  1  N  N  N   -0.423  -40.721  63.111  -7.213  -1.386   1.572  H7   JSK  35  
JSK  H8   H8   H  0  1  N  N  N   -2.609  -35.074  56.839  -0.304   0.096   1.852  H8   JSK  36  
JSK  H9   H9   H  0  1  N  N  N   -3.769  -39.038  59.455  -2.354  -0.534   1.564  H9   JSK  37  
JSK  H10  H10  H  0  1  N  N  N   -7.231  -36.970  56.418   2.526   1.044  -2.080  H10  JSK  38  
JSK  H11  H11  H  0  1  N  N  N   -4.220  -34.078  55.234   2.030   0.809   2.159  H11  JSK  39  
JSK  H12  H12  H  0  1  N  N  N   -8.444  -35.895  55.098   3.999   2.420  -1.519  H12  JSK  40  
JSK  H13  H13  H  0  1  N  N  N   -7.413  -36.491  53.752   4.520   0.719  -1.558  H13  JSK  41  
JSK  H14  H14  H  0  1  N  N  N   -7.538  -33.889  53.013   6.445   2.330  -1.452  H14  JSK  42  
JSK  H15  H15  H  0  1  N  N  N   -9.069  -33.938  53.951   5.839   2.897   0.123  H15  JSK  43  
JSK  H16  H16  H  0  1  N  N  N   -9.998  -34.431  50.502   7.881   2.085   1.199  H16  JSK  44  
JSK  H17  H17  H  0  1  N  N  N   -8.964  -33.189  51.287   8.486   1.518  -0.376  H17  JSK  45  
JSK  H18  H18  H  0  1  N  N  N  -10.712  -33.071  53.197   9.485   0.271   1.563  H18  JSK  46  
JSK  H19  H19  H  0  1  N  N  N  -11.773  -34.128  52.204   7.855  -0.299   1.992  H19  JSK  47  
JSK  H20  H20  H  0  1  N  N  N   -2.597  -38.733  62.266  -6.109  -0.477  -1.091  H20  JSK  48  
JSK  H21  H21  H  0  1  N  N  N    0.372  -38.563  62.664  -5.492   0.997   1.390  H21  JSK  49  
JSK  H23  H23  H  0  1  N  N  N  -11.716  -31.389  51.848   8.332  -0.925  -0.720  H23  JSK  50  
JSK  H24  H24  H  0  1  N  N  N  -12.889  -32.954  49.498   8.970  -3.079  -1.161  H24  JSK  51  
JSK  H25  H25  H  0  1  N  N  N   -2.150  -41.772  64.286  -8.990  -1.962   0.058  H25  JSK  52  
JSK  H26  H26  H  0  1  N  N  N   -1.901  -38.945  66.366  -9.878   1.287   0.230  H26  JSK  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
JSK  N07  N06  DOUB  N  N   1  
JSK  N06  N05  SING  N  N   2  
JSK  N05  C16  SING  N  N   3  
JSK  C15  C16  SING  N  N   4  
JSK  C15  O04  SING  N  N   5  
JSK  O04  C14  SING  N  N   6  
JSK  C14  C13  SING  N  N   7  
JSK  C13  O03  SING  N  N   8  
JSK  O03  C11  SING  N  N   9  
JSK  C11  C12  DOUB  Y  N  10  
JSK  C11  C10  SING  Y  N  11  
JSK  C12  C06  SING  Y  N  12  
JSK  C10  C02  DOUB  Y  N  13  
JSK  C06  C07  DOUB  Y  N  14  
JSK  C02  C07  SING  Y  N  15  
JSK  C07  C08  SING  N  N  16  
JSK  C08  N04  SING  Y  N  17  
JSK  C08  C09  DOUB  Y  N  18  
JSK  N04  N03  DOUB  Y  N  19  
JSK  C09  N02  SING  Y  N  20  
JSK  N03  N02  SING  Y  N  21  
JSK  N02  C01  SING  N  N  22  
JSK  C01  C17  SING  N  N  23  
JSK  C17  N01  SING  N  N  24  
JSK  C17  C05  SING  N  N  25  
JSK  N01  C03  SING  N  N  26  
JSK  C05  O01  SING  N  N  27  
JSK  C05  C04  SING  N  N  28  
JSK  C03  C04  SING  N  N  29  
JSK  C04  O02  SING  N  N  30  
JSK  C01  H1   SING  N  N  31  
JSK  C01  H2   SING  N  N  32  
JSK  C02  H3   SING  N  N  33  
JSK  C03  H4   SING  N  N  34  
JSK  C03  H5   SING  N  N  35  
JSK  C04  H6   SING  N  N  36  
JSK  C05  H7   SING  N  N  37  
JSK  C06  H8   SING  N  N  38  
JSK  C09  H9   SING  N  N  39  
JSK  C10  H10  SING  N  N  40  
JSK  C12  H11  SING  N  N  41  
JSK  C13  H12  SING  N  N  42  
JSK  C13  H13  SING  N  N  43  
JSK  C14  H14  SING  N  N  44  
JSK  C14  H15  SING  N  N  45  
JSK  C15  H16  SING  N  N  46  
JSK  C15  H17  SING  N  N  47  
JSK  C16  H18  SING  N  N  48  
JSK  C16  H19  SING  N  N  49  
JSK  C17  H20  SING  N  N  50  
JSK  N01  H21  SING  N  N  51  
JSK  N05  H23  SING  N  N  52  
JSK  N07  H24  SING  N  N  53  
JSK  O01  H25  SING  N  N  54  
JSK  O02  H26  SING  N  N  55  
#   #
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
JSK  InChI             InChI                 1.03   "InChI=1S/C17H25N7O4/c18-22-20-5-6-27-7-8-28-13-3-1-12(2-4-13)14-10-24(23-21-14)11-15-17(26)16(25)9-19-15/h1-4,10,15-17,19,25-26H,5-9,11H2,(H2,18,20)/t15-,16+,17-/m0/s1"  
JSK  InChIKey          InChI                 1.03   WVTAXSQMBJVQAL-BBWFWOEESA-N  
JSK  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1CN[C@@H](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[C@@H]1O"  
JSK  SMILES            CACTVS                3.385  "O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[CH]1O"  
JSK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=N/NCCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O"  
JSK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1c2cn(nn2)CC3C(C(CN3)O)O)OCCOCCNN=N"  
#
_pdbx_chem_comp_identifier.comp_id          JSK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JSK  "Create component"  2019-03-22  RCSB  
JSK  "Initial release"   2019-07-03  RCSB  
##
