data_JUK
#

_chem_comp.id                                   JUK
_chem_comp.name                                 "2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H22 N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2019-01-31
_chem_comp.pdbx_modified_date                   2019-05-10
_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                       420.441
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JUK
_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       6JAY
_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
JUK  C1   C1   C  0  1  N  N  N  17.656  -16.434   8.244  -6.993  -0.401   0.823  C1   JUK   1  
JUK  C10  C2   C  0  1  N  N  N   9.922  -13.775   6.186   2.485  -2.060  -1.259  C10  JUK   2  
JUK  C11  C3   C  0  1  N  N  N  15.099  -13.708   6.628  -2.271  -1.213  -0.421  C11  JUK   3  
JUK  C12  C4   C  0  1  Y  N  N  13.824  -12.486   4.796  -0.609   0.615  -0.115  C12  JUK   4  
JUK  C13  C5   C  0  1  Y  N  N  13.718  -13.357   5.932  -0.888  -0.711  -0.453  C13  JUK   5  
JUK  C14  C6   C  0  1  Y  N  N  12.411  -13.734   6.351   0.174  -1.566  -0.825  C14  JUK   6  
JUK  C15  C7   C  0  1  N  N  N  12.676  -11.231   2.951   1.103   2.409   0.169  C15  JUK   7  
JUK  C16  C8   C  0  1  Y  N  N  12.633  -12.080   4.112   0.717   1.038  -0.167  C16  JUK   8  
JUK  C17  C9   C  0  1  Y  N  N  11.381  -12.513   4.568   1.735   0.126  -0.556  C17  JUK   9  
JUK  C18  C10  C  0  1  N  N  N  11.600  -10.043   1.214   2.800   4.006   0.401  C18  JUK  10  
JUK  C19  C11  C  0  1  N  N  N  10.367  -11.266   2.760   3.339   1.799  -0.291  C19  JUK  11  
JUK  C2   C12  C  0  1  N  N  N  18.679  -17.469   8.941  -7.896   0.800   0.462  C2   JUK  12  
JUK  C20  C13  C  0  1  N  N  N   9.126  -10.874   2.095   4.700   2.166  -0.364  C20  JUK  13  
JUK  C21  C14  C  0  1  N  N  N   9.184  -10.035   0.956   5.072   3.438  -0.053  C21  JUK  14  
JUK  C22  C15  C  0  1  N  N  N  10.430   -9.619   0.512   4.099   4.371   0.336  C22  JUK  15  
JUK  C3   C16  C  0  1  N  N  N  18.122  -18.687   8.833  -6.899   1.931   0.127  C3   JUK  16  
JUK  C4   C17  C  0  1  N  N  S  16.510  -17.091   8.156  -5.558   0.147   0.663  C4   JUK  17  
JUK  C5   C18  C  0  1  N  N  N  15.375  -16.407   7.308  -4.638  -0.930   0.085  C5   JUK  18  
JUK  C6   C19  C  0  1  Y  N  N   8.630  -15.133   4.434   2.585  -3.907   0.482  C6   JUK  19  
JUK  C7   C20  C  0  1  Y  N  N   8.217  -16.543   4.383   3.386  -4.187   1.613  C7   JUK  20  
JUK  C8   C21  C  0  1  Y  N  N   8.683  -17.125   5.546   4.277  -3.185   1.717  C8   JUK  21  
JUK  C9   C22  C  0  1  Y  N  N   9.304  -15.050   5.617   3.034  -2.750  -0.037  C9   JUK  22  
JUK  N1   N1   N  0  1  N  N  N  15.746  -14.992   7.198  -3.261  -0.431   0.053  N1   JUK  23  
JUK  N2   N2   N  0  1  N  N  N  12.280  -14.563   7.475  -0.098  -2.876  -1.159  N2   JUK  24  
JUK  N3   N3   N  1  1  Y  N  N  11.292  -13.346   5.681   1.421  -1.135  -0.860  N3   JUK  25  
JUK  N4   N4   N  0  1  N  N  N  10.277  -12.101   3.893   3.001   0.553  -0.600  N4   JUK  26  
JUK  N5   N5   N  0  1  N  N  N  11.507  -10.854   2.313   2.414   2.734   0.092  N5   JUK  27  
JUK  O1   O1   O  0  1  N  N  N  13.917  -10.782   2.468   0.271   3.230   0.508  O1   JUK  28  
JUK  O2   O2   O  0  1  N  N  N  16.988  -18.524   7.806  -5.685   1.251  -0.259  O2   JUK  29  
JUK  O3   O3   O  0  1  Y  N  N   9.301  -16.226   6.247   4.060  -2.318   0.715  O3   JUK  30  
JUK  O4   O4   O  0  1  N  N  N  15.811  -12.722   6.745  -2.521  -2.334  -0.822  O4   JUK  31  
JUK  H1   H1   H  0  1  N  N  N  18.016  -16.149   7.244  -7.169  -0.716   1.852  H1   JUK  32  
JUK  H2   H2   H  0  1  N  N  N  17.538  -15.532   8.862  -7.167  -1.229   0.136  H2   JUK  33  
JUK  H3   H3   H  0  1  N  N  N   9.224  -12.952   5.972   3.283  -1.505  -1.752  H3   JUK  34  
JUK  H4   H4   H  0  1  N  N  N  10.005  -13.912   7.274   2.081  -2.804  -1.946  H4   JUK  35  
JUK  H5   H5   H  0  1  N  N  N  14.791  -12.141   4.461  -1.399   1.293   0.173  H5   JUK  36  
JUK  H6   H6   H  0  1  N  N  N  12.572   -9.719   0.873   2.057   4.730   0.702  H6   JUK  37  
JUK  H7   H7   H  0  1  N  N  N  19.651  -17.448   8.425  -8.514   0.566  -0.405  H7   JUK  38  
JUK  H8   H8   H  0  1  N  N  N  18.820  -17.208  10.000  -8.520   1.077   1.311  H8   JUK  39  
JUK  H10  H10  H  0  1  N  N  N   8.283   -9.727   0.447   6.111   3.727  -0.105  H10  JUK  40  
JUK  H11  H11  H  0  1  N  N  N  10.515   -8.981  -0.355   4.388   5.381   0.583  H11  JUK  41  
JUK  H12  H12  H  0  1  N  N  N  17.719  -19.014   9.803  -7.274   2.535  -0.699  H12  JUK  42  
JUK  H13  H13  H  0  1  N  N  N  18.862  -19.419   8.477  -6.724   2.555   1.004  H13  JUK  43  
JUK  H14  H14  H  0  1  N  N  N  16.093  -17.170   9.171  -5.176   0.496   1.623  H14  JUK  44  
JUK  H15  H15  H  0  1  N  N  N  14.405  -16.509   7.816  -4.686  -1.823   0.709  H15  JUK  45  
JUK  H16  H16  H  0  1  N  N  N  15.316  -16.865   6.310  -4.958  -1.176  -0.927  H16  JUK  46  
JUK  H17  H17  H  0  1  N  N  N   8.445  -14.353   3.711   1.771  -4.508   0.105  H17  JUK  47  
JUK  H18  H18  H  0  1  N  N  N   7.661  -17.027   3.594   3.299  -5.042   2.267  H18  JUK  48  
JUK  H19  H19  H  0  1  N  N  N   8.554  -18.160   5.826   5.038  -3.094   2.478  H19  JUK  49  
JUK  H20  H20  H  0  1  N  N  N  16.647  -14.812   7.592  -3.062   0.463   0.373  H20  JUK  50  
JUK  H21  H21  H  0  1  N  N  N  13.095  -14.876   7.963  -1.017  -3.179  -1.221  H21  JUK  51  
JUK  H22  H22  H  0  1  N  N  N  11.372  -14.841   7.788   0.630  -3.493  -1.332  H22  JUK  52  
JUK  H9   H9   H  0  1  N  N  N   8.174  -11.221   2.469   5.443   1.442  -0.664  H9   JUK  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
JUK  C22  C21  SING  N  N   1  
JUK  C22  C18  DOUB  N  N   2  
JUK  C21  C20  DOUB  N  N   3  
JUK  C18  N5   SING  N  N   4  
JUK  C20  C19  SING  N  N   5  
JUK  N5   C19  SING  N  N   6  
JUK  N5   C15  SING  N  N   7  
JUK  O1   C15  DOUB  N  N   8  
JUK  C19  N4   DOUB  N  N   9  
JUK  C15  C16  SING  N  N  10  
JUK  N4   C17  SING  N  N  11  
JUK  C16  C17  DOUB  Y  N  12  
JUK  C16  C12  SING  Y  N  13  
JUK  C7   C6   SING  Y  N  14  
JUK  C7   C8   DOUB  Y  N  15  
JUK  C6   C9   DOUB  Y  N  16  
JUK  C17  N3   SING  Y  N  17  
JUK  C12  C13  DOUB  Y  N  18  
JUK  C8   O3   SING  Y  N  19  
JUK  C9   C10  SING  N  N  20  
JUK  C9   O3   SING  Y  N  21  
JUK  N3   C10  SING  N  N  22  
JUK  N3   C14  DOUB  Y  N  23  
JUK  C13  C14  SING  Y  N  24  
JUK  C13  C11  SING  N  N  25  
JUK  C14  N2   SING  N  N  26  
JUK  C11  O4   DOUB  N  N  27  
JUK  C11  N1   SING  N  N  28  
JUK  N1   C5   SING  N  N  29  
JUK  C5   C4   SING  N  N  30  
JUK  O2   C4   SING  N  N  31  
JUK  O2   C3   SING  N  N  32  
JUK  C4   C1   SING  N  N  33  
JUK  C1   C2   SING  N  N  34  
JUK  C3   C2   SING  N  N  35  
JUK  C1   H1   SING  N  N  36  
JUK  C1   H2   SING  N  N  37  
JUK  C10  H3   SING  N  N  38  
JUK  C10  H4   SING  N  N  39  
JUK  C12  H5   SING  N  N  40  
JUK  C18  H6   SING  N  N  41  
JUK  C2   H7   SING  N  N  42  
JUK  C2   H8   SING  N  N  43  
JUK  C21  H10  SING  N  N  44  
JUK  C22  H11  SING  N  N  45  
JUK  C3   H12  SING  N  N  46  
JUK  C3   H13  SING  N  N  47  
JUK  C4   H14  SING  N  N  48  
JUK  C5   H15  SING  N  N  49  
JUK  C5   H16  SING  N  N  50  
JUK  C6   H17  SING  N  N  51  
JUK  C7   H18  SING  N  N  52  
JUK  C8   H19  SING  N  N  53  
JUK  N1   H20  SING  N  N  54  
JUK  N2   H21  SING  N  N  55  
JUK  N2   H22  SING  N  N  56  
JUK  C20  H9   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
JUK  SMILES            ACDLabs               12.01  "C1CCOC1CNC(=O)c4cc2C(N5C=CC=CC5=Nc2[n+](Cc3ccco3)c4N)=O"  
JUK  InChI             InChI                 1.03   "InChI=1S/C22H21N5O4/c23-19-16(21(28)24-12-14-5-3-9-30-14)11-17-20(27(19)13-15-6-4-10-31-15)25-18-7-1-2-8-26(18)22(17)29/h1-2,4,6-8,10-11,14,23H,3,5,9,12-13H2,(H,24,28)/p+1/t14-/m0/s1"  
JUK  InChIKey          InChI                 1.03   KUXUMXOWEWRGNF-AWEZNQCLSA-O  
JUK  SMILES_CANONICAL  CACTVS                3.385  "Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occc4)C(=O)NC[C@@H]5CCCO5"  
JUK  SMILES            CACTVS                3.385  "Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occc4)C(=O)NC[CH]5CCCO5"  
JUK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O)C(=O)NC[C@@H]5CCCO5)N"  
JUK  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O)C(=O)NCC5CCCO5)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
JUK  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium"  
JUK  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "6-azanyl-7-(furan-2-ylmethyl)-2-oxidanylidene-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-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
JUK  "Create component"  2019-01-31  PDBJ  
JUK  "Initial release"   2019-05-15  RCSB  
##
