data_QXP
#

_chem_comp.id                                   QXP
_chem_comp.name                                 "5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H20 N8 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-13
_chem_comp.pdbx_modified_date                   2020-06-19
_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                       464.456
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QXP
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6VHZ
_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
QXP  C31  C1   C  0  1  N  N  S  19.760  -6.823  -14.798   1.226   2.806  -1.338  C31  QXP   1  
QXP  C15  C2   C  0  1  N  N  N  20.101  -4.533  -15.528  -1.003   2.216  -0.337  C15  QXP   2  
QXP  C20  C3   C  0  1  Y  N  N  17.535  -5.297  -12.272   2.266  -1.223   0.235  C20  QXP   3  
QXP  C18  C4   C  0  1  N  N  R  19.819  -6.343  -12.468   2.445   1.289   0.082  C18  QXP   4  
QXP  C16  C5   C  0  1  N  N  R  20.528  -5.553  -14.487   0.470   2.492  -0.032  C16  QXP   5  
QXP  C26  C6   C  0  1  Y  N  N  17.554  -8.418   -9.186   6.614  -0.366   0.267  C26  QXP   6  
QXP  N25  N1   N  0  1  Y  N  N  16.289  -7.997   -8.912   6.698  -1.682   0.351  N25  QXP   7  
QXP  C23  C7   C  0  1  Y  N  N  15.797  -6.969   -9.656   5.608  -2.441   0.377  C23  QXP   8  
QXP  C22  C8   C  0  1  Y  N  N  16.631  -6.408  -10.679   4.352  -1.812   0.313  C22  QXP   9  
QXP  C28  C9   C  0  1  Y  N  N  17.893  -6.928  -10.860   4.316  -0.410   0.225  C28  QXP  10  
QXP  C29  C10  C  0  1  N  N  R  19.910  -7.514  -13.444   2.339   1.732  -1.400  C29  QXP  11  
QXP  N10  N2   N  0  1  N  N  N  19.277  -1.701  -15.095  -3.931   0.805   0.037  N10  QXP  12  
QXP  N14  N3   N  0  1  N  N  N  20.960  -3.361  -15.735  -1.737   2.037   0.918  N14  QXP  13  
QXP  N19  N4   N  0  1  Y  N  N  18.477  -6.224  -11.870   2.988  -0.068   0.177  N19  QXP  14  
QXP  N21  N5   N  0  1  Y  N  N  16.449  -5.393  -11.591   3.069  -2.245   0.314  N21  QXP  15  
QXP  N24  N6   N  0  1  N  N  N  14.546  -6.529   -9.405   5.706  -3.818   0.465  N24  QXP  16  
QXP  N27  N7   N  0  1  Y  N  N  18.391  -7.954  -10.126   5.460   0.265   0.205  N27  QXP  17  
QXP  O12  O1   O  0  1  N  N  N  21.232  -1.011  -16.275  -3.756   3.261   0.201  O12  QXP  18  
QXP  O13  O2   O  0  1  N  N  N  19.905  -2.298  -17.549  -3.796   1.854   2.267  O13  QXP  19  
QXP  O17  O3   O  0  1  N  N  N  20.053  -5.218  -13.255   1.078   1.323   0.543  O17  QXP  20  
QXP  O30  O4   O  0  1  N  N  N  21.157  -8.014  -13.373   3.570   2.298  -1.853  O30  QXP  21  
QXP  O32  O5   O  0  1  N  N  N  20.357  -7.420  -15.904   1.796   4.115  -1.284  O32  QXP  22  
QXP  S11  S1   S  0  1  N  N  N  20.318  -2.012  -16.282  -3.392   2.094   0.926  S11  QXP  23  
QXP  H1   H1   H  0  1  N  N  N  18.701  -6.587  -14.981   0.559   2.714  -2.196  H1   QXP  24  
QXP  H2   H2   H  0  1  N  N  N  19.107  -4.163  -15.236  -1.425   3.057  -0.887  H2   QXP  25  
QXP  H3   H3   H  0  1  N  N  N  20.027  -5.059  -16.491  -1.086   1.311  -0.939  H3   QXP  26  
QXP  H4   H4   H  0  1  N  N  N  17.692  -4.578  -13.063   1.188  -1.282   0.221  H4   QXP  27  
QXP  H5   H5   H  0  1  N  N  N  20.581  -6.455  -11.683   3.062   1.988   0.648  H5   QXP  28  
QXP  H6   H6   H  0  1  N  N  N  21.614  -5.724  -14.516   0.554   3.333   0.656  H6   QXP  29  
QXP  H7   H7   H  0  1  N  N  N  17.929  -9.223   -8.572   7.525   0.213   0.249  H7   QXP  30  
QXP  H8   H8   H  0  1  N  N  N  19.109  -8.248  -13.272   2.040   0.898  -2.035  H8   QXP  31  
QXP  H9   H9   H  0  1  N  N  N  19.899  -1.144  -14.544  -4.413   0.955  -0.791  H9   QXP  32  
QXP  H11  H11  H  0  1  N  N  N  21.670  -3.631  -16.385  -1.253   1.884   1.745  H11  QXP  33  
QXP  H12  H12  H  0  1  N  N  N  14.147  -7.064   -8.660   6.578  -4.240   0.508  H12  QXP  34  
QXP  H13  H13  H  0  1  N  N  N  14.578  -5.565   -9.143   4.903  -4.362   0.484  H13  QXP  35  
QXP  H14  H14  H  0  1  N  N  N  21.277  -8.450  -12.538   3.527   2.671  -2.744  H14  QXP  36  
QXP  H15  H15  H  0  1  N  N  N  19.894  -8.221  -16.121   2.284   4.365  -2.080  H15  QXP  37  
QXP  C1   C11  C  0  1  N  N  N       ?       ?        ?  -3.701  -0.452   0.465  C1   QXP  38  
QXP  C2   C12  C  0  1  Y  N  N       ?       ?        ?  -4.181  -1.600  -0.326  C2   QXP  39  
QXP  C3   C13  C  0  1  Y  N  N       ?       ?        ?  -3.843  -2.909   0.052  C3   QXP  40  
QXP  C4   C14  C  0  1  Y  N  N       ?       ?        ?  -4.302  -3.982  -0.701  C4   QXP  41  
QXP  C5   C15  C  0  1  Y  N  N       ?       ?        ?  -5.086  -3.759  -1.815  C5   QXP  42  
QXP  C6   C16  C  0  1  Y  N  N       ?       ?        ?  -5.421  -2.468  -2.191  C6   QXP  43  
QXP  C7   C17  C  0  1  Y  N  N       ?       ?        ?  -4.980  -1.392  -1.453  C7   QXP  44  
QXP  O1   O6   O  0  1  N  N  N       ?       ?        ?  -3.097  -0.640   1.504  O1   QXP  45  
QXP  H16  H16  H  0  1  N  N  N       ?       ?        ?  -4.045  -4.991  -0.416  H16  QXP  46  
QXP  H17  H17  H  0  1  N  N  N       ?       ?        ?  -5.441  -4.597  -2.398  H17  QXP  47  
QXP  H18  H18  H  0  1  N  N  N       ?       ?        ?  -6.035  -2.305  -3.065  H18  QXP  48  
QXP  H19  H19  H  0  1  N  N  N       ?       ?        ?  -5.244  -0.388  -1.750  H19  QXP  49  
QXP  N1   N8   N  0  1  N  N  N       ?       ?        ?  -3.054  -3.130   1.173  N1   QXP  50  
QXP  H10  H10  H  0  1  N  N  N       ?       ?        ?  -2.801  -2.387   1.743  H10  QXP  51  
QXP  H20  H20  H  0  1  N  N  N       ?       ?        ?  -2.755  -4.028   1.386  H20  QXP  52  
#   #
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
QXP  O13  S11  DOUB  N  N   1  
QXP  S11  O12  DOUB  N  N   2  
QXP  S11  N14  SING  N  N   3  
QXP  S11  N10  SING  N  N   4  
QXP  O32  C31  SING  N  N   5  
QXP  N14  C15  SING  N  N   6  
QXP  C15  C16  SING  N  N   7  
QXP  C31  C16  SING  N  N   8  
QXP  C31  C29  SING  N  N   9  
QXP  C16  O17  SING  N  N  10  
QXP  C29  O30  SING  N  N  11  
QXP  C29  C18  SING  N  N  12  
QXP  O17  C18  SING  N  N  13  
QXP  C18  N19  SING  N  N  14  
QXP  C20  N19  SING  Y  N  15  
QXP  C20  N21  DOUB  Y  N  16  
QXP  N19  C28  SING  Y  N  17  
QXP  N21  C22  SING  Y  N  18  
QXP  C28  C22  DOUB  Y  N  19  
QXP  C28  N27  SING  Y  N  20  
QXP  C22  C23  SING  Y  N  21  
QXP  N27  C26  DOUB  Y  N  22  
QXP  C23  N24  SING  N  N  23  
QXP  C23  N25  DOUB  Y  N  24  
QXP  C26  N25  SING  Y  N  25  
QXP  C31  H1   SING  N  N  26  
QXP  C15  H2   SING  N  N  27  
QXP  C15  H3   SING  N  N  28  
QXP  C20  H4   SING  N  N  29  
QXP  C18  H5   SING  N  N  30  
QXP  C16  H6   SING  N  N  31  
QXP  C26  H7   SING  N  N  32  
QXP  C29  H8   SING  N  N  33  
QXP  N10  H9   SING  N  N  34  
QXP  N14  H11  SING  N  N  35  
QXP  N24  H12  SING  N  N  36  
QXP  N24  H13  SING  N  N  37  
QXP  O30  H14  SING  N  N  38  
QXP  O32  H15  SING  N  N  39  
QXP  N10  C1   SING  N  N  40  
QXP  C1   C2   SING  N  N  41  
QXP  C2   C3   SING  Y  N  42  
QXP  C3   C4   DOUB  Y  N  43  
QXP  C4   C5   SING  Y  N  44  
QXP  C5   C6   DOUB  Y  N  45  
QXP  C6   C7   SING  Y  N  46  
QXP  C7   C2   DOUB  Y  N  47  
QXP  C1   O1   DOUB  N  N  48  
QXP  C4   H16  SING  N  N  49  
QXP  C5   H17  SING  N  N  50  
QXP  C6   H18  SING  N  N  51  
QXP  C7   H19  SING  N  N  52  
QXP  C3   N1   SING  N  N  53  
QXP  N1   H10  SING  N  N  54  
QXP  N1   H20  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
QXP  SMILES            ACDLabs               12.01  "C4(C(CNS(NC(c1c(cccc1)N)=O)(=O)=O)OC(n3cnc2c(ncnc23)N)C4O)O"  
QXP  InChI             InChI                 1.03   "InChI=1S/C17H20N8O6S/c18-9-4-2-1-3-8(9)16(28)24-32(29,30)23-5-10-12(26)13(27)17(31-10)25-7-22-11-14(19)20-6-21-15(11)25/h1-4,6-7,10,12-13,17,23,26-27H,5,18H2,(H,24,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1"  
QXP  InChIKey          InChI                 1.03   VRCFLQCMFIZPPZ-CNEMSGBDSA-N  
QXP  SMILES_CANONICAL  CACTVS                3.385  "Nc1ccccc1C(=O)N[S](=O)(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34"  
QXP  SMILES            CACTVS                3.385  "Nc1ccccc1C(=O)N[S](=O)(=O)NC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34"  
QXP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N"  
QXP  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)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
QXP  "SYSTEMATIC NAME"  ACDLabs               12.01  "5'-{[(2-aminobenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine"  
QXP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-2-azanyl-benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QXP  "Create component"  2020-01-13  RCSB  
QXP  "Initial release"   2020-06-24  RCSB  
##
