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 ##