data_HQ5
#

_chem_comp.id                                   HQ5
_chem_comp.name                                 " 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H25 N5 O8 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-14
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       435.453
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HQ5
_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       6Q8A
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HQ5  C2     C1   C  0  1  N  N  N   -9.434  -4.584  -27.839   2.399  -1.669  -0.279  C2     HQ5   1  
HQ5  C4     C2   C  0  1  N  N  N   -8.853  -5.748  -25.891   3.478  -3.601   0.384  C4     HQ5   2  
HQ5  C5     C3   C  0  1  N  N  N   -7.463  -5.554  -26.143   4.439  -2.828   1.066  C5     HQ5   3  
HQ5  C6     C4   C  0  1  N  N  N   -7.123  -4.871  -27.248   4.332  -1.478   1.043  C6     HQ5   4  
HQ5  N      N1   N  0  1  N  N  N   -0.129  -1.261  -28.593  -2.657  -2.378   0.798  N      HQ5   5  
HQ5  CA     C5   C  0  1  N  N  S   -1.165  -0.214  -28.623  -3.158  -1.263  -0.018  CA     HQ5   6  
HQ5  C      C6   C  0  1  N  N  N   -2.349  -0.949  -28.024  -2.689   0.042   0.572  C      HQ5   7  
HQ5  O      O1   O  0  1  N  N  N   -3.427  -0.455  -27.707  -2.331   0.090   1.729  O      HQ5   8  
HQ5  CB     C7   C  0  1  N  N  N   -1.501   0.350  -30.006  -4.688  -1.294  -0.037  CB     HQ5   9  
HQ5  CG     C8   C  0  1  N  N  N   -0.528   1.415  -30.508  -5.164  -2.559  -0.754  CG     HQ5  10  
HQ5  CD1    C9   C  0  1  N  N  N   -0.877   1.792  -31.947  -6.686  -2.664  -0.647  CD1    HQ5  11  
HQ5  CD2    C10  C  0  1  N  N  N   -0.562   2.653  -29.620  -4.759  -2.492  -2.228  CD2    HQ5  12  
HQ5  "C1'"  C11  C  0  1  N  N  R   -7.700  -3.570  -29.273   3.172   0.556   0.329  "C1'"  HQ5  13  
HQ5  "C2'"  C12  C  0  1  N  N  R   -7.236  -2.162  -28.912   3.360   1.087  -1.115  "C2'"  HQ5  14  
HQ5  "C3'"  C13  C  0  1  N  N  S   -6.315  -1.851  -30.093   2.592   2.430  -1.068  "C3'"  HQ5  15  
HQ5  "C4'"  C14  C  0  1  N  N  R   -5.649  -3.202  -30.354   1.637   2.278   0.132  "C4'"  HQ5  16  
HQ5  "C5'"  C15  C  0  1  N  N  N   -4.304  -3.433  -29.687   0.189   2.451  -0.330  "C5'"  HQ5  17  
HQ5  N1     N2   N  0  1  N  N  N   -8.076  -4.375  -28.099   3.300  -0.903   0.362  N1     HQ5  18  
HQ5  N3     N3   N  0  1  N  N  N   -9.791  -5.273  -26.723   2.491  -2.998  -0.266  N3     HQ5  19  
HQ5  N3S    N4   N  0  1  N  N  N   -2.150  -2.335  -27.838  -2.668   1.155  -0.187  N3S    HQ5  20  
HQ5  N4     N5   N  0  1  N  N  N   -9.257  -6.424  -24.816   3.564  -4.974   0.391  N4     HQ5  21  
HQ5  O1S    O2   O  0  1  N  N  N   -2.668  -4.655  -27.240  -2.216   3.548  -0.586  O1S    HQ5  22  
HQ5  O2     O3   O  0  1  N  N  N  -10.269  -4.131  -28.624   1.479  -1.138  -0.879  O2     HQ5  23  
HQ5  "O2'"  O4   O  0  1  N  N  N   -8.344  -1.271  -28.860   4.743   1.301  -1.404  "O2'"  HQ5  24  
HQ5  O2S    O5   O  0  1  N  N  N   -3.744  -2.774  -26.054  -2.839   2.741   1.696  O2S    HQ5  25  
HQ5  "O3'"  O6   O  0  1  N  N  N   -7.078  -1.401  -31.211   3.496   3.517  -0.857  "O3'"  HQ5  26  
HQ5  "O4'"  O7   O  0  1  N  N  N   -6.610  -4.196  -29.926   1.826   0.956   0.663  "O4'"  HQ5  27  
HQ5  "O5'"  O8   O  0  1  N  N  N   -4.489  -3.366  -28.232  -0.679   2.425   0.805  "O5'"  HQ5  28  
HQ5  S      S1   S  0  1  N  N  N   -3.228  -3.352  -27.245  -2.153   2.589   0.461  S      HQ5  29  
HQ5  H1     H1   H  0  1  N  N  N   -6.712  -5.942  -25.471   5.248  -3.304   1.600  H1     HQ5  30  
HQ5  H2     H2   H  0  1  N  N  N   -6.079  -4.709  -27.470   5.055  -0.864   1.558  H2     HQ5  31  
HQ5  H3     H3   H  0  1  N  N  N    0.016  -1.561  -27.650  -3.070  -2.367   1.718  H3     HQ5  32  
HQ5  H4     H4   H  0  1  N  N  N   -0.425  -2.038  -29.148  -2.817  -3.262   0.339  H4     HQ5  33  
HQ5  H6     H6   H  0  1  N  N  N   -0.878   0.614  -27.958  -2.780  -1.359  -1.036  H6     HQ5  34  
HQ5  H7     H7   H  0  1  N  N  N   -2.505   0.796  -29.961  -5.064  -1.293   0.986  H7     HQ5  35  
HQ5  H8     H8   H  0  1  N  N  N   -1.501  -0.482  -30.726  -5.062  -0.416  -0.563  H8     HQ5  36  
HQ5  H9     H9   H  0  1  N  N  N    0.489   0.997  -30.491  -4.706  -3.433  -0.291  H9     HQ5  37  
HQ5  H10    H10  H  0  1  N  N  N   -0.175   2.559  -32.306  -7.026  -3.564  -1.160  H10    HQ5  38  
HQ5  H11    H11  H  0  1  N  N  N   -0.805   0.900  -32.587  -6.974  -2.714   0.403  H11    HQ5  39  
HQ5  H12    H12  H  0  1  N  N  N   -1.903   2.188  -31.984  -7.144  -1.788  -1.108  H12    HQ5  40  
HQ5  H13    H13  H  0  1  N  N  N   -0.310   2.371  -28.587  -3.675  -2.418  -2.305  H13    HQ5  41  
HQ5  H14    H14  H  0  1  N  N  N    0.169   3.388  -29.988  -5.098  -3.394  -2.739  H14    HQ5  42  
HQ5  H15    H15  H  0  1  N  N  N   -1.570   3.094  -29.644  -5.217  -1.618  -2.692  H15    HQ5  43  
HQ5  H16    H16  H  0  1  N  N  N   -8.560  -3.494  -29.955   3.891   1.018   1.005  H16    HQ5  44  
HQ5  H17    H17  H  0  1  N  N  N   -6.667  -2.172  -27.971   2.913   0.408  -1.840  H17    HQ5  45  
HQ5  H18    H18  H  0  1  N  N  N   -5.559  -1.110  -29.796   2.027   2.579  -1.989  H18    HQ5  46  
HQ5  H19    H19  H  0  1  N  N  N   -5.505  -3.298  -31.440   1.877   3.021   0.893  H19    HQ5  47  
HQ5  H20    H20  H  0  1  N  N  N   -3.916  -4.424  -29.967   0.084   3.406  -0.846  H20    HQ5  48  
HQ5  H21    H21  H  0  1  N  N  N   -3.593  -2.657  -30.007  -0.076   1.641  -1.009  H21    HQ5  49  
HQ5  H22    H22  H  0  1  N  N  N   -1.261  -2.710  -28.099  -2.955   1.117  -1.113  H22    HQ5  50  
HQ5  H23    H23  H  0  1  N  N  N  -10.233  -6.563  -24.651   4.286  -5.413   0.866  H23    HQ5  51  
HQ5  H24    H24  H  0  1  N  N  N   -8.584  -6.792  -24.175   2.901  -5.504  -0.080  H24    HQ5  52  
HQ5  H25    H25  H  0  1  N  N  N   -8.894  -1.492  -28.117   4.912   1.633  -2.296  H25    HQ5  53  
HQ5  H26    H26  H  0  1  N  N  N   -7.473  -0.561  -31.008   4.155   3.621  -1.556  H26    HQ5  54  
#   #
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
HQ5  CD1    CG     SING  N  N   1  
HQ5  "O3'"  "C3'"  SING  N  N   2  
HQ5  CG     CB     SING  N  N   3  
HQ5  CG     CD2    SING  N  N   4  
HQ5  "C4'"  "C3'"  SING  N  N   5  
HQ5  "C4'"  "O4'"  SING  N  N   6  
HQ5  "C4'"  "C5'"  SING  N  N   7  
HQ5  "C3'"  "C2'"  SING  N  N   8  
HQ5  CB     CA     SING  N  N   9  
HQ5  "O4'"  "C1'"  SING  N  N  10  
HQ5  "C5'"  "O5'"  SING  N  N  11  
HQ5  "C1'"  "C2'"  SING  N  N  12  
HQ5  "C1'"  N1     SING  N  N  13  
HQ5  "C2'"  "O2'"  SING  N  N  14  
HQ5  O2     C2     DOUB  N  N  15  
HQ5  CA     N      SING  N  N  16  
HQ5  CA     C      SING  N  N  17  
HQ5  "O5'"  S      SING  N  N  18  
HQ5  N1     C2     SING  N  N  19  
HQ5  N1     C6     SING  N  N  20  
HQ5  C      N3S    SING  N  N  21  
HQ5  C      O      DOUB  N  N  22  
HQ5  C2     N3     SING  N  N  23  
HQ5  N3S    S      SING  N  N  24  
HQ5  C6     C5     DOUB  N  N  25  
HQ5  S      O1S    DOUB  N  N  26  
HQ5  S      O2S    DOUB  N  N  27  
HQ5  N3     C4     DOUB  N  N  28  
HQ5  C5     C4     SING  N  N  29  
HQ5  C4     N4     SING  N  N  30  
HQ5  C5     H1     SING  N  N  31  
HQ5  C6     H2     SING  N  N  32  
HQ5  N      H3     SING  N  N  33  
HQ5  N      H4     SING  N  N  34  
HQ5  CA     H6     SING  N  N  35  
HQ5  CB     H7     SING  N  N  36  
HQ5  CB     H8     SING  N  N  37  
HQ5  CG     H9     SING  N  N  38  
HQ5  CD1    H10    SING  N  N  39  
HQ5  CD1    H11    SING  N  N  40  
HQ5  CD1    H12    SING  N  N  41  
HQ5  CD2    H13    SING  N  N  42  
HQ5  CD2    H14    SING  N  N  43  
HQ5  CD2    H15    SING  N  N  44  
HQ5  "C1'"  H16    SING  N  N  45  
HQ5  "C2'"  H17    SING  N  N  46  
HQ5  "C3'"  H18    SING  N  N  47  
HQ5  "C4'"  H19    SING  N  N  48  
HQ5  "C5'"  H20    SING  N  N  49  
HQ5  "C5'"  H21    SING  N  N  50  
HQ5  N3S    H22    SING  N  N  51  
HQ5  N4     H23    SING  N  N  52  
HQ5  N4     H24    SING  N  N  53  
HQ5  "O2'"  H25    SING  N  N  54  
HQ5  "O3'"  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
HQ5  InChI             InChI                 1.03   "InChI=1S/C15H25N5O8S/c1-7(2)5-8(16)13(23)19-29(25,26)27-6-9-11(21)12(22)14(28-9)20-4-3-10(17)18-15(20)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,19,23)(H2,17,18,24)/t8-,9+,11+,12+,14+/m0/s1"  
HQ5  InChIKey          InChI                 1.03   GAMJBGGTDXDZPE-XKYXEJCGSA-N  
HQ5  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N"  
HQ5  SMILES            CACTVS                3.385  "CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N"  
HQ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)N"  
HQ5  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          HQ5
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HQ5  "Create component"  2018-12-14  EBI   
HQ5  "Initial release"   2019-04-17  RCSB  
##
