data_R2V # _chem_comp.id R2V _chem_comp.name "5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N7 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-28 _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 465.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R2V _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 6VHW _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 R2V N10 N1 N 0 1 Y N N 19.836 -10.322 12.016 -3.167 -0.235 -0.052 N10 R2V 1 R2V C02 C1 C 0 1 Y N N 22.620 -11.142 9.853 -5.792 -2.586 -0.383 C02 R2V 2 R2V C04 C2 C 0 1 Y N N 20.777 -12.477 9.281 -6.742 -0.503 -0.678 C04 R2V 3 R2V C06 C3 C 0 1 Y N N 20.467 -11.019 10.983 -4.481 -0.566 -0.269 C06 R2V 4 R2V C07 C4 C 0 1 Y N N 21.806 -10.549 10.864 -4.544 -1.968 -0.196 C07 R2V 5 R2V C09 C5 C 0 1 Y N N 20.854 -9.423 12.510 -2.480 -1.397 0.141 C09 R2V 6 R2V C11 C6 C 0 1 N N R 18.477 -10.406 12.559 -2.605 1.117 -0.038 C11 R2V 7 R2V C13 C7 C 0 1 N N R 17.886 -9.704 14.741 -0.660 2.318 0.177 C13 R2V 8 R2V C14 C8 C 0 1 N N N 18.264 -8.549 15.720 0.850 2.200 0.394 C14 R2V 9 R2V C20 C9 C 0 1 N N N 20.930 -5.485 15.310 3.770 -0.145 -0.613 C20 R2V 10 R2V C22 C10 C 0 1 Y N N 22.433 -5.184 15.601 4.419 -1.248 0.128 C22 R2V 11 R2V C23 C11 C 0 1 Y N N 22.853 -5.043 16.948 5.152 -0.979 1.285 C23 R2V 12 R2V C24 C12 C 0 1 Y N N 24.188 -4.771 17.257 5.755 -2.011 1.974 C24 R2V 13 R2V C25 C13 C 0 1 Y N N 25.161 -4.630 16.273 5.636 -3.312 1.523 C25 R2V 14 R2V C26 C14 C 0 1 Y N N 24.752 -4.770 14.942 4.908 -3.589 0.373 C26 R2V 15 R2V C28 C15 C 0 1 Y N N 23.413 -5.042 14.621 4.294 -2.562 -0.323 C28 R2V 16 R2V C30 C16 C 0 1 N N S 18.653 -11.059 14.828 -1.382 2.528 1.527 C30 R2V 17 R2V C32 C17 C 0 1 N N R 18.393 -11.688 13.442 -2.691 1.720 1.382 C32 R2V 18 R2V N01 N2 N 0 1 N N N 23.948 -10.815 9.588 -5.917 -3.963 -0.323 N01 R2V 19 R2V N03 N3 N 0 1 Y N N 22.080 -12.124 9.053 -6.851 -1.817 -0.619 N03 R2V 20 R2V N05 N4 N 0 1 Y N N 19.898 -12.001 10.195 -5.594 0.119 -0.510 N05 R2V 21 R2V N08 N5 N 0 1 Y N N 22.017 -9.548 11.837 -3.290 -2.412 0.056 N08 R2V 22 R2V N15 N6 N 0 1 N N N 18.105 -7.137 15.287 1.525 2.121 -0.903 N15 R2V 23 R2V N19 N7 N 0 1 N N N 19.947 -5.462 16.421 3.887 1.123 -0.171 N19 R2V 24 R2V O12 O1 O 0 1 N N N 18.181 -9.311 13.399 -1.192 1.078 -0.337 O12 R2V 25 R2V O17 O2 O 0 1 N N N 17.678 -6.120 17.495 3.511 2.185 -2.368 O17 R2V 26 R2V O18 O3 O 0 1 N N N 17.758 -4.654 15.554 3.438 3.548 -0.274 O18 R2V 27 R2V O21 O4 O 0 1 N N N 20.543 -5.730 14.236 3.132 -0.382 -1.620 O21 R2V 28 R2V O27 O5 O 0 1 N N N 25.685 -4.636 13.951 4.794 -4.871 -0.066 O27 R2V 29 R2V O31 O6 O 0 1 N N N 18.091 -11.844 15.822 -1.669 3.913 1.730 O31 R2V 30 R2V O33 O7 O 0 1 N N N 17.089 -12.172 13.310 -3.826 2.582 1.492 O33 R2V 31 R2V S16 S1 S 0 1 N N N 18.253 -5.773 16.256 3.161 2.359 -1.001 S16 R2V 32 R2V H1 H1 H 0 1 N N N 20.392 -13.252 8.635 -7.627 0.084 -0.872 H1 R2V 33 R2V H2 H2 H 0 1 N N N 20.701 -8.730 13.325 -1.419 -1.465 0.331 H2 R2V 34 R2V H3 H3 H 0 1 N N N 17.745 -10.486 11.742 -3.126 1.752 -0.754 H3 R2V 35 R2V H4 H4 H 0 1 N N N 16.810 -9.908 14.847 -0.881 3.139 -0.504 H4 R2V 36 R2V H5 H5 H 0 1 N N N 17.645 -8.678 16.620 1.209 3.074 0.938 H5 R2V 37 R2V H6 H6 H 0 1 N N N 22.132 -5.147 17.745 5.248 0.037 1.640 H6 R2V 38 R2V H7 H7 H 0 1 N N N 24.474 -4.667 18.293 6.323 -1.801 2.869 H7 R2V 39 R2V H8 H8 H 0 1 N N N 26.190 -4.421 16.526 6.110 -4.116 2.066 H8 R2V 40 R2V H9 H9 H 0 1 N N N 23.134 -5.144 13.583 3.728 -2.777 -1.217 H9 R2V 41 R2V H10 H10 H 0 1 N N N 19.728 -10.881 14.976 -0.780 2.139 2.347 H10 R2V 42 R2V H11 H11 H 0 1 N N N 19.173 -12.416 13.172 -2.737 0.929 2.131 H11 R2V 43 R2V H12 H12 H 0 1 N N N 24.285 -11.376 8.832 -5.137 -4.513 -0.149 H12 R2V 44 R2V H13 H13 H 0 1 N N N 24.010 -9.848 9.339 -6.784 -4.378 -0.453 H13 R2V 45 R2V H14 H14 H 0 1 N N N 20.290 -5.250 17.336 4.397 1.312 0.632 H14 R2V 46 R2V H15 H15 H 0 1 N N N 26.534 -4.455 14.337 4.031 -5.344 0.294 H15 R2V 47 R2V H16 H16 H 0 1 N N N 18.256 -11.449 16.670 -2.122 4.103 2.563 H16 R2V 48 R2V H17 H17 H 0 1 N N N 16.988 -12.958 13.834 -3.929 2.988 2.363 H17 R2V 49 R2V H18 H18 H 0 1 N N N 19.324 -8.686 15.981 1.065 1.300 0.971 H18 R2V 50 R2V H19 H19 H 0 1 N N N 18.777 -7.012 14.557 1.014 1.929 -1.705 H19 R2V 51 # # 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 R2V N03 C04 DOUB Y N 1 R2V N03 C02 SING Y N 2 R2V C04 N05 SING Y N 3 R2V N01 C02 SING N N 4 R2V C02 C07 DOUB Y N 5 R2V N05 C06 DOUB Y N 6 R2V C07 C06 SING Y N 7 R2V C07 N08 SING Y N 8 R2V C06 N10 SING Y N 9 R2V N08 C09 DOUB Y N 10 R2V N10 C09 SING Y N 11 R2V N10 C11 SING N N 12 R2V C11 O12 SING N N 13 R2V C11 C32 SING N N 14 R2V O33 C32 SING N N 15 R2V O12 C13 SING N N 16 R2V C32 C30 SING N N 17 R2V O27 C26 SING N N 18 R2V O21 C20 DOUB N N 19 R2V C28 C26 DOUB Y N 20 R2V C28 C22 SING Y N 21 R2V C13 C30 SING N N 22 R2V C13 C14 SING N N 23 R2V C30 O31 SING N N 24 R2V C26 C25 SING Y N 25 R2V N15 C14 SING N N 26 R2V N15 S16 SING N N 27 R2V C20 C22 SING N N 28 R2V C20 N19 SING N N 29 R2V O18 S16 DOUB N N 30 R2V C22 C23 DOUB Y N 31 R2V S16 N19 SING N N 32 R2V S16 O17 DOUB N N 33 R2V C25 C24 DOUB Y N 34 R2V C23 C24 SING Y N 35 R2V C04 H1 SING N N 36 R2V C09 H2 SING N N 37 R2V C11 H3 SING N N 38 R2V C13 H4 SING N N 39 R2V C14 H5 SING N N 40 R2V C23 H6 SING N N 41 R2V C24 H7 SING N N 42 R2V C25 H8 SING N N 43 R2V C28 H9 SING N N 44 R2V C30 H10 SING N N 45 R2V C32 H11 SING N N 46 R2V N01 H12 SING N N 47 R2V N01 H13 SING N N 48 R2V N19 H14 SING N N 49 R2V O27 H15 SING N N 50 R2V O31 H16 SING N N 51 R2V O33 H17 SING N N 52 R2V C14 H18 SING N N 53 R2V N15 H19 SING N N 54 # # 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 R2V SMILES ACDLabs 12.01 "n1(cnc2c(N)ncnc12)C3OC(C(O)C3O)CNS(NC(c4cccc(c4)O)=O)(=O)=O" R2V InChI InChI 1.03 "InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-2-1-3-9(25)4-8/h1-4,6-7,10,12-13,17,22,25-27H,5H2,(H,23,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1" R2V InChIKey InChI 1.03 DNCWBHYPLQFCLB-CNEMSGBDSA-N R2V SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)c4cccc(O)c4)[C@@H](O)[C@H]3O" R2V SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)c4cccc(O)c4)[CH](O)[CH]3O" R2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" R2V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)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 R2V "SYSTEMATIC NAME" ACDLabs 12.01 "5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine" R2V "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]-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 R2V "Create component" 2020-01-28 RCSB R2V "Initial release" 2020-06-24 RCSB ##