data_QXG # _chem_comp.id QXG _chem_comp.name "5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N8 O7 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 480.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QXG _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 6VHX _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 QXG N10 N1 N 0 1 Y N N 19.688 -10.222 11.856 -3.260 0.223 0.036 N10 QXG 1 QXG C02 C1 C 0 1 Y N N 22.370 -11.173 9.639 -5.827 2.641 0.337 C02 QXG 2 QXG C04 C2 C 0 1 Y N N 20.460 -12.480 9.102 -6.821 0.587 0.686 C04 QXG 3 QXG C06 C3 C 0 1 Y N N 20.229 -10.969 10.795 -4.563 0.589 0.256 C06 QXG 4 QXG C07 C4 C 0 1 Y N N 21.594 -10.536 10.677 -4.595 1.990 0.153 C07 QXG 5 QXG C09 C5 C 0 1 Y N N 20.709 -9.355 12.329 -2.546 1.364 -0.183 C09 QXG 6 QXG C11 C6 C 0 1 N N R 18.348 -10.348 12.305 -2.730 -1.143 0.041 C11 QXG 7 QXG C13 C7 C 0 1 N N R 17.714 -9.587 14.411 -0.816 -2.393 -0.167 C13 QXG 8 QXG C14 C8 C 0 1 N N N 18.140 -8.530 15.425 0.695 -2.316 -0.396 C14 QXG 9 QXG C20 C9 C 0 1 N N N 20.518 -5.509 15.060 3.678 -0.024 0.548 C20 QXG 10 QXG C22 C10 C 0 1 Y N N 21.958 -5.197 15.458 4.345 1.047 -0.215 C22 QXG 11 QXG C23 C11 C 0 1 Y N N 22.268 -5.116 16.839 5.165 0.729 -1.302 C23 QXG 12 QXG C24 C12 C 0 1 Y N N 23.583 -4.833 17.272 5.786 1.732 -2.013 C24 QXG 13 QXG C25 C13 C 0 1 Y N N 24.574 -4.603 16.295 5.603 3.060 -1.658 C25 QXG 14 QXG C26 C14 C 0 1 Y N N 24.284 -4.688 14.930 4.795 3.392 -0.585 C26 QXG 15 QXG C28 C15 C 0 1 Y N N 22.929 -4.976 14.470 4.155 2.389 0.141 C28 QXG 16 QXG C30 C16 C 0 1 N N S 18.395 -10.953 14.635 -1.553 -2.610 -1.506 C30 QXG 17 QXG C32 C17 C 0 1 N N R 18.181 -11.580 13.226 -2.841 -1.768 -1.366 C32 QXG 18 QXG N01 N2 N 0 1 N N N 23.721 -10.851 9.401 -5.920 4.019 0.246 N01 QXG 19 QXG N03 N3 N 0 1 Y N N 21.786 -12.135 8.875 -6.900 1.903 0.599 N03 QXG 20 QXG N05 N4 N 0 1 Y N N 19.616 -11.948 10.037 -5.690 -0.065 0.521 N05 QXG 21 QXG N08 N5 N 0 1 Y N N 21.856 -9.538 11.623 -3.333 2.399 -0.120 N08 QXG 22 QXG N15 N6 N 0 1 N N N 17.826 -7.195 15.052 1.382 -2.230 0.895 N15 QXG 23 QXG N19 N7 N 0 1 N N N 19.621 -5.585 16.159 3.761 -1.303 0.128 N19 QXG 24 QXG N29 N8 N 0 1 N N N 22.664 -5.033 13.093 3.341 2.718 1.220 N29 QXG 25 QXG O12 O1 O 0 1 N N N 18.156 -9.143 13.174 -1.314 -1.132 0.329 O12 QXG 26 QXG O17 O2 O 0 1 N N N 17.413 -4.752 15.433 3.376 -2.316 2.345 O17 QXG 27 QXG O18 O3 O 0 1 N N N 17.507 -6.217 17.305 3.255 -3.713 0.277 O18 QXG 28 QXG O21 O4 O 0 1 N N N 20.142 -5.700 13.979 3.053 0.245 1.555 O21 QXG 29 QXG O27 O5 O 0 1 N N N 25.250 -4.475 14.041 4.620 4.697 -0.243 O27 QXG 30 QXG O31 O6 O 0 1 N N N 17.782 -11.728 15.635 -1.874 -3.991 -1.684 O31 QXG 31 QXG O33 O7 O 0 1 N N N 16.783 -11.934 13.157 -3.997 -2.604 -1.453 O33 QXG 32 QXG S16 S1 S 0 1 N N N 18.061 -5.891 16.014 3.012 -2.506 0.985 S16 QXG 33 QXG H1 H1 H 0 1 N N N 20.050 -13.254 8.470 -7.718 0.026 0.900 H1 QXG 34 QXG H2 H2 H 0 1 N N N 20.590 -8.649 13.137 -1.486 1.403 -0.382 H2 QXG 35 QXG H3 H3 H 0 1 N N N 17.621 -10.373 11.480 -3.261 -1.752 0.773 H3 QXG 36 QXG H4 H4 H 0 1 N N N 16.621 -9.710 14.437 -1.052 -3.197 0.531 H4 QXG 37 QXG H5 H5 H 0 1 N N N 17.638 -8.747 16.379 1.028 -3.207 -0.927 H5 QXG 38 QXG H6 H6 H 0 1 N N N 19.229 -8.602 15.559 0.927 -1.432 -0.991 H6 QXG 39 QXG H7 H7 H 0 1 N N N 21.489 -5.273 17.570 5.312 -0.303 -1.584 H7 QXG 40 QXG H8 H8 H 0 1 N N N 23.823 -4.794 18.324 6.419 1.484 -2.851 H8 QXG 41 QXG H9 H9 H 0 1 N N N 25.578 -4.356 16.608 6.095 3.839 -2.221 H9 QXG 42 QXG H10 H10 H 0 1 N N N 19.470 -10.812 14.822 -0.948 -2.250 -2.338 H10 QXG 43 QXG H11 H11 H 0 1 N N N 18.884 -12.395 13.000 -2.874 -0.990 -2.129 H11 QXG 44 QXG H12 H12 H 0 1 N N N 24.073 -11.417 8.655 -5.129 4.547 0.054 H12 QXG 45 QXG H13 H13 H 0 1 N N N 23.794 -9.886 9.150 -6.776 4.457 0.375 H13 QXG 46 QXG H14 H14 H 0 1 N N N 18.352 -7.016 14.221 0.881 -2.011 1.696 H14 QXG 47 QXG H15 H15 H 0 1 N N N 19.988 -5.438 17.077 4.260 -1.518 -0.676 H15 QXG 48 QXG H16 H16 H 0 1 N N N 21.696 -5.239 12.948 3.154 3.648 1.421 H16 QXG 49 QXG H17 H17 H 0 1 N N N 22.884 -4.152 12.675 2.960 2.017 1.772 H17 QXG 50 QXG H18 H18 H 0 1 N N N 26.066 -4.303 14.495 3.873 5.122 -0.685 H18 QXG 51 QXG H19 H19 H 0 1 N N N 17.927 -11.324 16.483 -2.339 -4.185 -2.509 H19 QXG 52 QXG H20 H20 H 0 1 N N N 16.620 -12.691 13.708 -4.116 -3.023 -2.316 H20 QXG 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 QXG N03 C04 DOUB Y N 1 QXG N03 C02 SING Y N 2 QXG C04 N05 SING Y N 3 QXG N01 C02 SING N N 4 QXG C02 C07 DOUB Y N 5 QXG N05 C06 DOUB Y N 6 QXG C07 C06 SING Y N 7 QXG C07 N08 SING Y N 8 QXG C06 N10 SING Y N 9 QXG N08 C09 DOUB Y N 10 QXG N10 C11 SING N N 11 QXG N10 C09 SING Y N 12 QXG C11 O12 SING N N 13 QXG C11 C32 SING N N 14 QXG N29 C28 SING N N 15 QXG O33 C32 SING N N 16 QXG O12 C13 SING N N 17 QXG C32 C30 SING N N 18 QXG O21 C20 DOUB N N 19 QXG O27 C26 SING N N 20 QXG C13 C30 SING N N 21 QXG C13 C14 SING N N 22 QXG C28 C26 DOUB Y N 23 QXG C28 C22 SING Y N 24 QXG C30 O31 SING N N 25 QXG C26 C25 SING Y N 26 QXG N15 C14 SING N N 27 QXG N15 S16 SING N N 28 QXG C20 C22 SING N N 29 QXG C20 N19 SING N N 30 QXG O17 S16 DOUB N N 31 QXG C22 C23 DOUB Y N 32 QXG S16 N19 SING N N 33 QXG S16 O18 DOUB N N 34 QXG C25 C24 DOUB Y N 35 QXG C23 C24 SING Y N 36 QXG C04 H1 SING N N 37 QXG C09 H2 SING N N 38 QXG C11 H3 SING N N 39 QXG C13 H4 SING N N 40 QXG C14 H5 SING N N 41 QXG C14 H6 SING N N 42 QXG C23 H7 SING N N 43 QXG C24 H8 SING N N 44 QXG C25 H9 SING N N 45 QXG C30 H10 SING N N 46 QXG C32 H11 SING N N 47 QXG N01 H12 SING N N 48 QXG N01 H13 SING N N 49 QXG N15 H14 SING N N 50 QXG N19 H15 SING N N 51 QXG N29 H16 SING N N 52 QXG N29 H17 SING N N 53 QXG O27 H18 SING N N 54 QXG O31 H19 SING N N 55 QXG O33 H20 SING N N 56 # # 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 QXG SMILES ACDLabs 12.01 "n3(C1OC(C(O)C1O)CNS(NC(c2cccc(c2N)O)=O)(=O)=O)cnc4c(N)ncnc34" QXG InChI InChI 1.03 "InChI=1S/C17H20N8O7S/c18-10-7(2-1-3-8(10)26)16(29)24-33(30,31)23-4-9-12(27)13(28)17(32-9)25-6-22-11-14(19)20-5-21-15(11)25/h1-3,5-6,9,12-13,17,23,26-28H,4,18H2,(H,24,29)(H2,19,20,21)/t9-,12-,13-,17-/m1/s1" QXG InChIKey InChI 1.03 CBVBTJCJEIYIFL-DMEFTLKTSA-N QXG SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)c4cccc(O)c4N)[C@@H](O)[C@H]3O" QXG SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)c4cccc(O)c4N)[CH](O)[CH]3O" QXG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)O)N)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" QXG SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)O)N)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O" # # 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 QXG "SYSTEMATIC NAME" ACDLabs 12.01 "5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine" QXG "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-3-oxidanyl-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 QXG "Create component" 2020-01-13 RCSB QXG "Initial release" 2020-06-24 RCSB ##