data_52H # _chem_comp.id 52H _chem_comp.name "5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N6 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-31 _chem_comp.pdbx_modified_date 2021-03-13 _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 460.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 52H _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 3COW _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 52H C4 C4 C 0 1 Y N N 13.899 9.771 -2.581 3.800 0.037 0.369 C4 52H 1 52H C5 C5 C 0 1 Y N N 14.944 10.278 -3.370 3.999 -1.348 0.243 C5 52H 2 52H C6 C6 C 0 1 Y N N 14.826 10.148 -4.755 5.310 -1.843 0.354 C6 52H 3 52H C8 C8 C 0 1 Y N N 15.434 10.606 -1.294 1.873 -0.979 0.025 C8 52H 4 52H N1 N1 N 0 1 Y N N 13.695 9.598 -5.245 6.296 -0.980 0.572 N1 52H 5 52H N3 N3 N 0 1 Y N N 12.802 9.204 -3.143 4.849 0.823 0.586 N3 52H 6 52H CAA CAA C 0 1 N N N 14.724 8.730 9.104 -2.395 -4.115 -1.907 CAA 52H 7 52H CBB CBB C 0 1 N N N 14.542 9.116 7.630 -2.285 -2.781 -1.167 CBB 52H 8 52H CAB CAB C 0 1 N N N 13.797 10.447 7.604 -0.959 -2.727 -0.406 CAB 52H 9 52H CAC CAC C 0 1 N N N 13.760 8.012 6.982 -2.340 -1.632 -2.176 CAC 52H 10 52H CAX CAX C 0 1 N N R 15.919 9.199 6.908 -3.446 -2.648 -0.179 CAX 52H 11 52H OAH OAH O 0 1 N N N 16.672 7.946 7.022 -3.330 -3.655 0.829 OAH 52H 12 52H CAT CAT C 0 1 N N N 15.911 9.569 5.399 -3.405 -1.286 0.465 CAT 52H 13 52H OAE OAE O 0 1 N N N 15.982 8.699 4.524 -2.972 -1.160 1.590 OAE 52H 14 52H NAQ NAQ N 0 1 N N N 15.921 10.867 5.177 -3.849 -0.208 -0.211 NAQ 52H 15 52H SBE SBE S 0 1 N N N 16.061 11.531 3.695 -3.928 1.266 0.540 SBE 52H 16 52H OAF OAF O 0 1 N N N 17.399 11.260 3.130 -4.397 2.188 -0.434 OAF 52H 17 52H OAG OAG O 0 1 N N N 15.720 12.956 3.795 -4.583 1.048 1.783 OAG 52H 18 52H "O5'" O5* O 0 1 N N N 15.156 10.945 2.717 -2.501 1.679 0.873 "O5'" 52H 19 52H "C5'" C5* C 0 1 N N N 13.724 11.129 2.986 -1.748 2.125 -0.257 "C5'" 52H 20 52H "C4'" C4* C 0 1 N N R 12.859 10.231 2.062 -0.338 2.513 0.193 "C4'" 52H 21 52H "O4'" O4* O 0 1 N N N 13.050 10.716 0.708 0.370 1.345 0.642 "O4'" 52H 22 52H "C3'" C3* C 0 1 N N S 13.357 8.788 2.083 0.450 3.096 -0.997 "C3'" 52H 23 52H "O3'" O3* O 0 1 N N N 12.235 7.923 2.059 0.857 4.437 -0.717 "O3'" 52H 24 52H "C2'" C2* C 0 1 N N R 14.167 8.682 0.782 1.684 2.171 -1.126 "C2'" 52H 25 52H "O2'" O2* O 0 1 N N N 14.224 7.352 0.201 2.863 2.929 -1.402 "O2'" 52H 26 52H "C1'" C1* C 0 1 N N R 13.377 9.602 -0.146 1.757 1.529 0.283 "C1'" 52H 27 52H N9 N9 N 0 1 Y N N 14.220 9.995 -1.310 2.450 0.240 0.227 N9 52H 28 52H N7 N7 N 0 1 Y N N 15.883 10.793 -2.555 2.784 -1.908 0.029 N7 52H 29 52H C2 C2 C 0 1 Y N N 12.729 9.112 -4.472 6.060 0.315 0.684 C2 52H 30 52H N6 N6 N 0 1 N N N 15.796 10.609 -5.571 5.567 -3.198 0.239 N6 52H 31 52H H8 H8 H 0 1 N N N 15.965 10.900 -0.401 0.817 -1.147 -0.122 H8 52H 32 52H HAA HAA H 0 1 N N N 14.768 7.635 9.194 -2.355 -4.934 -1.188 HAA 52H 33 52H HAAA HAAA H 0 0 N N N 15.659 9.166 9.484 -3.340 -4.153 -2.449 HAAA 52H 34 52H HAAB HAAB H 0 0 N N N 13.875 9.112 9.690 -1.568 -4.210 -2.611 HAAB 52H 35 52H HAB HAB H 0 1 N N N 13.618 10.788 8.634 -0.132 -2.822 -1.110 HAB 52H 36 52H HABA HABA H 0 0 N N N 14.402 11.195 7.071 -0.880 -1.777 0.122 HABA 52H 37 52H HABB HABB H 0 0 N N N 12.834 10.318 7.088 -0.919 -3.546 0.313 HABB 52H 38 52H HAC HAC H 0 1 N N N 13.569 8.267 5.929 -3.285 -1.669 -2.718 HAC 52H 39 52H HACA HACA H 0 0 N N N 14.335 7.076 7.034 -2.261 -0.681 -1.648 HACA 52H 40 52H HACB HACB H 0 0 N N N 12.802 7.884 7.508 -1.514 -1.727 -2.880 HACB 52H 41 52H HAX HAX H 0 1 N N N 16.389 10.036 7.445 -4.390 -2.771 -0.709 HAX 52H 42 52H HOAH HOAH H 0 0 N N N 16.835 7.594 6.155 -2.512 -3.606 1.342 HOAH 52H 43 52H HNAQ HNAQ H 0 0 N N N 15.838 11.480 5.962 -4.123 -0.295 -1.138 HNAQ 52H 44 52H "H5'" H5* H 0 1 N N N 13.521 10.862 4.034 -1.687 1.324 -0.993 "H5'" 52H 45 52H "H5'A" H5*A H 0 0 N N N 13.465 12.180 2.793 -2.238 2.991 -0.701 "H5'A" 52H 46 52H "H4'" H4* H 0 1 N N N 11.812 10.264 2.396 -0.393 3.245 0.998 "H4'" 52H 47 52H "H3'" H3* H 0 1 N N N 13.953 8.520 2.968 -0.152 3.063 -1.905 "H3'" 52H 48 52H "HO3'" HO3* H 0 0 N N N 11.965 7.729 2.949 1.357 4.854 -1.432 "HO3'" 52H 49 52H "H2'" H2* H 0 1 N N N 15.223 8.939 0.951 1.523 1.413 -1.892 "H2'" 52H 50 52H "HO2'" HO2* H 0 0 N N N 14.236 7.420 -0.746 2.828 3.423 -2.233 "HO2'" 52H 51 52H "H1'" H1* H 0 1 N N N 12.478 9.146 -0.586 2.250 2.200 0.986 "H1'" 52H 52 52H H2 H2 H 0 1 N N N 11.873 8.636 -4.926 6.890 0.981 0.862 H2 52H 53 52H HN6 HN6 H 0 1 N N N 15.429 10.723 -6.494 4.839 -3.818 0.079 HN6 52H 54 52H HN6A HN6A H 0 0 N N N 16.126 11.490 -5.232 6.476 -3.527 0.317 HN6A 52H 55 # # 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 52H C4 C5 DOUB Y N 1 52H C4 N3 SING Y N 2 52H C4 N9 SING Y N 3 52H C5 C6 SING Y N 4 52H C5 N7 SING Y N 5 52H C6 N1 DOUB Y N 6 52H C6 N6 SING N N 7 52H C8 N9 SING Y N 8 52H C8 N7 DOUB Y N 9 52H N1 C2 SING Y N 10 52H N3 C2 DOUB Y N 11 52H CAA CBB SING N N 12 52H CBB CAB SING N N 13 52H CBB CAC SING N N 14 52H CBB CAX SING N N 15 52H CAX OAH SING N N 16 52H CAX CAT SING N N 17 52H CAT OAE DOUB N N 18 52H CAT NAQ SING N N 19 52H NAQ SBE SING N N 20 52H SBE OAF DOUB N N 21 52H SBE OAG DOUB N N 22 52H SBE "O5'" SING N N 23 52H "O5'" "C5'" SING N N 24 52H "C5'" "C4'" SING N N 25 52H "C4'" "O4'" SING N N 26 52H "C4'" "C3'" SING N N 27 52H "O4'" "C1'" SING N N 28 52H "C3'" "O3'" SING N N 29 52H "C3'" "C2'" SING N N 30 52H "C2'" "O2'" SING N N 31 52H "C2'" "C1'" SING N N 32 52H "C1'" N9 SING N N 33 52H C8 H8 SING N N 34 52H CAA HAA SING N N 35 52H CAA HAAA SING N N 36 52H CAA HAAB SING N N 37 52H CAB HAB SING N N 38 52H CAB HABA SING N N 39 52H CAB HABB SING N N 40 52H CAC HAC SING N N 41 52H CAC HACA SING N N 42 52H CAC HACB SING N N 43 52H CAX HAX SING N N 44 52H OAH HOAH SING N N 45 52H NAQ HNAQ SING N N 46 52H "C5'" "H5'" SING N N 47 52H "C5'" "H5'A" SING N N 48 52H "C4'" "H4'" SING N N 49 52H "C3'" "H3'" SING N N 50 52H "O3'" "HO3'" SING N N 51 52H "C2'" "H2'" SING N N 52 52H "O2'" "HO2'" SING N N 53 52H "C1'" "H1'" SING N N 54 52H C2 H2 SING N N 55 52H N6 HN6 SING N N 56 52H N6 HN6A SING N N 57 # # 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 52H SMILES ACDLabs 10.04 "O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)C" 52H SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)[C@@H](O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 52H SMILES CACTVS 3.341 "CC(C)(C)[CH](O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 52H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O" 52H SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O" 52H InChI InChI 1.03 "InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1" 52H InChIKey InChI 1.03 XLQHUZMFAIRQAT-YEFHITBRSA-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 52H "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine" 52H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2R)-2-hydroxy-3,3-dimethyl-butanoyl]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 52H "Create component" 2008-03-31 RCSB 52H "Modify aromatic_flag" 2011-06-04 RCSB 52H "Modify descriptor" 2011-06-04 RCSB 52H "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 52H _pdbx_chem_comp_synonyms.name "5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##