data_54H # _chem_comp.id 54H _chem_comp.name "5'-O-(D-valylsulfamoyl)adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N7 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-01 _chem_comp.pdbx_modified_date 2021-03-01 _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 445.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 54H _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 3COZ _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 54H C4 C4 C 0 1 Y N N -0.625 -8.980 39.566 3.734 0.041 0.376 C4 54H 1 54H C5 C5 C 0 1 Y N N -0.462 -9.947 40.544 3.973 -1.336 0.231 C5 54H 2 54H C6 C6 C 0 1 Y N N -0.775 -9.594 41.856 5.297 -1.796 0.343 C6 54H 3 54H C8 C8 C 0 1 Y N N 0.135 -10.791 38.632 1.839 -1.024 0.005 C8 54H 4 54H N1 N1 N 0 1 Y N N -1.219 -8.344 42.110 6.257 -0.908 0.580 N1 54H 5 54H N3 N3 N 0 1 Y N N -1.069 -7.744 39.889 4.760 0.853 0.611 N3 54H 6 54H CG2 CG2 C 0 1 N N N 2.325 -8.405 31.067 -1.931 -4.182 -1.863 CG2 54H 7 54H CB CB C 0 1 N N N 2.964 -9.498 30.219 -2.047 -2.833 -1.150 CB 54H 8 54H CG1 CG1 C 0 1 N N N 1.948 -10.105 29.234 -2.115 -1.711 -2.188 CG1 54H 9 54H CA CA C 0 1 N N R 3.618 -10.609 31.067 -3.316 -2.815 -0.296 CA 54H 10 54H N N N 0 1 N N N 5.047 -10.303 31.335 -3.251 -3.892 0.701 N 54H 11 54H C C C 0 1 N N N 2.906 -10.928 32.418 -3.430 -1.487 0.407 C 54H 12 54H O O O 0 1 N N N 3.259 -10.382 33.473 -3.098 -1.385 1.569 O 54H 13 54H NAP NAP N 0 1 N N N 1.944 -11.865 32.343 -3.901 -0.412 -0.256 NAP 54H 14 54H SBD SBD S 0 1 N N N 1.206 -12.316 33.698 -4.026 1.048 0.516 SBD 54H 15 54H OAF OAF O 0 1 N N N 2.166 -13.143 34.481 -4.515 1.971 -0.447 OAF 54H 16 54H OAG OAG O 0 1 N N N -0.036 -13.166 33.420 -4.682 0.794 1.751 OAG 54H 17 54H "O5'" O5* O 0 1 N N N 0.830 -11.139 34.488 -2.614 1.496 0.864 "O5'" 54H 18 54H "C5'" C5* C 0 1 N N N -0.367 -10.409 34.101 -1.867 1.980 -0.254 "C5'" 54H 19 54H "C4'" C4* C 0 1 N N R -0.448 -9.026 34.829 -0.470 2.401 0.210 "C4'" 54H 20 54H "O4'" O4* O 0 1 N N N -0.970 -9.438 36.121 0.268 1.247 0.646 "O4'" 54H 21 54H "C3'" C3* C 0 1 N N S 0.902 -8.339 35.084 0.307 3.024 -0.966 "C3'" 54H 22 54H "O3'" O3* O 0 1 N N N 0.754 -6.910 34.947 0.674 4.372 -0.664 "O3'" 54H 23 54H "C2'" C2* C 0 1 N N R 1.154 -8.745 36.543 1.567 2.136 -1.101 "C2'" 54H 24 54H "O2'" O2* O 0 1 N N N 1.979 -7.808 37.202 2.726 2.931 -1.359 "O2'" 54H 25 54H "C1'" C1* C 0 1 N N R -0.264 -8.764 37.123 1.650 1.475 0.299 "C1'" 54H 26 54H N9 N9 N 0 1 Y N N -0.256 -9.518 38.401 2.381 0.207 0.228 N9 54H 27 54H N7 N7 N 0 1 Y N N -0.004 -11.069 39.942 2.776 -1.927 0.002 N7 54H 28 54H C2 C2 C 0 1 Y N N -1.349 -7.426 41.144 5.983 0.378 0.709 C2 54H 29 54H N6 N6 N 0 1 N N N -0.649 -10.467 42.873 5.593 -3.141 0.210 N6 54H 30 54H H8 H8 H 0 1 N N N 0.501 -11.478 37.883 0.789 -1.220 -0.150 H8 54H 31 54H HG2 HG2 H 0 1 N N N 2.171 -8.777 32.091 -1.027 -4.195 -2.471 HG2 54H 32 54H HG2A HG2A H 0 0 N N N 2.987 -7.527 31.092 -1.883 -4.981 -1.123 HG2A 54H 33 54H HG2B HG2B H 0 0 N N N 1.356 -8.122 30.630 -2.802 -4.330 -2.502 HG2B 54H 34 54H HB HB H 0 1 N N N 3.768 -9.011 29.647 -1.177 -2.685 -0.510 HB 54H 35 54H HG1 HG1 H 0 1 N N N 0.984 -10.250 29.744 -1.211 -1.724 -2.796 HG1 54H 36 54H HG1A HG1A H 0 0 N N N 1.813 -9.424 28.381 -2.985 -1.860 -2.827 HG1A 54H 37 54H HG1B HG1B H 0 0 N N N 2.321 -11.075 28.874 -2.197 -0.751 -1.679 HG1B 54H 38 54H HA HA H 0 1 N N N 3.516 -11.511 30.446 -4.187 -2.964 -0.935 HA 54H 39 54H HN HN H 0 1 N N N 5.542 -10.234 30.469 -3.240 -4.797 0.255 HN 54H 40 54H HNA HNA H 0 1 N N N 5.115 -9.435 31.827 -2.453 -3.777 1.306 HNA 54H 41 54H HNAP HNAP H 0 0 N N N 1.694 -12.272 31.464 -4.167 -0.493 -1.185 HNAP 54H 42 54H "H5'" H5* H 0 1 N N N -0.344 -10.239 33.015 -1.779 1.192 -1.002 "H5'" 54H 43 54H "H5'A" H5*A H 0 0 N N N -1.246 -11.005 34.386 -2.379 2.839 -0.689 "H5'A" 54H 44 54H "H4'" H4* H 0 1 N N N -1.023 -8.301 34.235 -0.552 3.119 1.026 "H4'" 54H 45 54H "H3'" H3* H 0 1 N N N 1.716 -8.616 34.398 -0.288 2.987 -1.879 "H3'" 54H 46 54H "HO3'" HO3* H 0 0 N N N 0.721 -6.511 35.808 1.166 4.813 -1.370 "HO3'" 54H 47 54H "H2'" H2* H 0 1 N N N 1.683 -9.703 36.653 1.433 1.384 -1.879 "H2'" 54H 48 54H "HO2'" HO2* H 0 0 N N N 2.164 -8.113 38.083 2.682 3.435 -2.183 "HO2'" 54H 49 54H "H1'" H1* H 0 1 N N N -0.693 -7.779 37.358 2.120 2.150 1.015 "H1'" 54H 50 54H H2 H2 H 0 1 N N N -1.682 -6.428 41.388 6.794 1.065 0.902 H2 54H 51 54H HN6 HN6 H 0 1 N N N -0.618 -11.399 42.511 4.884 -3.779 0.037 HN6 54H 52 54H HN6A HN6A H 0 0 N N N 0.195 -10.276 43.374 6.511 -3.445 0.289 HN6A 54H 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 54H C4 C5 DOUB Y N 1 54H C4 N3 SING Y N 2 54H C4 N9 SING Y N 3 54H C5 C6 SING Y N 4 54H C5 N7 SING Y N 5 54H C6 N1 DOUB Y N 6 54H C6 N6 SING N N 7 54H C8 N9 SING Y N 8 54H C8 N7 DOUB Y N 9 54H N1 C2 SING Y N 10 54H N3 C2 DOUB Y N 11 54H CG2 CB SING N N 12 54H CB CG1 SING N N 13 54H CB CA SING N N 14 54H CA N SING N N 15 54H CA C SING N N 16 54H C O DOUB N N 17 54H C NAP SING N N 18 54H NAP SBD SING N N 19 54H SBD OAF DOUB N N 20 54H SBD OAG DOUB N N 21 54H SBD "O5'" SING N N 22 54H "O5'" "C5'" SING N N 23 54H "C5'" "C4'" SING N N 24 54H "C4'" "O4'" SING N N 25 54H "C4'" "C3'" SING N N 26 54H "O4'" "C1'" SING N N 27 54H "C3'" "O3'" SING N N 28 54H "C3'" "C2'" SING N N 29 54H "C2'" "O2'" SING N N 30 54H "C2'" "C1'" SING N N 31 54H "C1'" N9 SING N N 32 54H C8 H8 SING N N 33 54H CG2 HG2 SING N N 34 54H CG2 HG2A SING N N 35 54H CG2 HG2B SING N N 36 54H CB HB SING N N 37 54H CG1 HG1 SING N N 38 54H CG1 HG1A SING N N 39 54H CG1 HG1B SING N N 40 54H CA HA SING N N 41 54H N HN SING N N 42 54H N HNA SING N N 43 54H NAP HNAP SING N N 44 54H "C5'" "H5'" SING N N 45 54H "C5'" "H5'A" SING N N 46 54H "C4'" "H4'" SING N N 47 54H "C3'" "H3'" SING N N 48 54H "O3'" "HO3'" SING N N 49 54H "C2'" "H2'" SING N N 50 54H "O2'" "HO2'" SING N N 51 54H "C1'" "H1'" SING N N 52 54H C2 H2 SING N N 53 54H N6 HN6 SING N N 54 54H N6 HN6A 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 54H SMILES ACDLabs 10.04 "O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C" 54H SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 54H SMILES CACTVS 3.341 "CC(C)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 54H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N" 54H SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N" 54H InChI InChI 1.03 "InChI=1S/C15H23N7O7S/c1-6(2)8(16)14(25)21-30(26,27)28-3-7-10(23)11(24)15(29-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8-,10-,11-,15-/m1/s1" 54H InChIKey InChI 1.03 TXCZGHBHNXNXMA-FGOODDOWSA-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 54H "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-(D-valylsulfamoyl)adenosine" 54H "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-amino-3-methyl-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 54H "Create component" 2008-04-01 RCSB 54H "Modify aromatic_flag" 2011-06-04 RCSB 54H "Modify descriptor" 2011-06-04 RCSB 54H "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 54H _pdbx_chem_comp_synonyms.name "5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##