data_DRV # _chem_comp.id DRV _chem_comp.name "[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 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 2008-09-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 403.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRV _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 2ZT8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DRV C4 C4 C 0 1 Y N N 27.930 -13.980 70.825 4.021 -0.055 0.231 C4 DRV 1 DRV C5 C5 C 0 1 Y N N 29.269 -14.160 70.505 4.513 -1.311 -0.163 C5 DRV 2 DRV C6 C6 C 0 1 Y N N 29.622 -14.274 69.168 5.902 -1.521 -0.125 C6 DRV 3 DRV C8 C8 C 0 1 Y N N 29.085 -14.020 72.643 2.353 -1.376 -0.348 C8 DRV 4 DRV N1 N1 N 0 1 Y N N 28.659 -14.207 68.237 6.682 -0.525 0.282 N1 DRV 5 DRV N3 N3 N 0 1 Y N N 27.023 -13.922 69.841 4.880 0.881 0.622 N3 DRV 6 DRV N N N 0 1 N N N 27.727 -8.524 79.189 -6.231 -1.719 -2.588 N DRV 7 DRV CA CA C 0 1 N N N 27.993 -9.875 79.705 -6.166 -0.540 -1.714 CA DRV 8 DRV C C C 0 1 N N N 28.539 -10.756 78.581 -5.146 -0.774 -0.630 C DRV 9 DRV O O O 0 1 N N N 29.502 -10.397 77.903 -4.534 -1.820 -0.589 O DRV 10 DRV NAO NAO N 0 1 N N N 27.904 -11.912 78.415 -4.915 0.180 0.295 NAO DRV 11 DRV SBA SBA S 0 1 N N N 28.387 -12.945 77.251 -3.794 -0.077 1.486 SBA DRV 12 DRV OAD OAD O 0 1 N N N 29.813 -13.337 77.496 -3.760 1.109 2.267 OAD DRV 13 DRV OAE OAE O 0 1 N N N 28.280 -12.271 75.915 -4.074 -1.359 2.031 OAE DRV 14 DRV "O5'" "O5'" O 0 1 N N N 27.560 -14.111 77.282 -2.434 -0.186 0.810 O5* DRV 15 DRV "C5'" "C5'" C 0 1 N N N 26.313 -14.173 76.582 -1.903 1.066 0.370 C5* DRV 16 DRV "C4'" "C4'" C 0 1 N N S 26.512 -14.517 75.104 -0.541 0.837 -0.291 C4* DRV 17 DRV "O4'" "O4'" O 0 1 N N N 26.949 -13.395 74.320 0.414 0.383 0.681 O4* DRV 18 DRV "C3'" "C3'" C 0 1 N N R 25.227 -14.917 74.382 0.029 2.175 -0.824 C3* DRV 19 DRV "O3'" "O3'" O 0 1 N N N 24.797 -16.199 74.848 -0.446 2.448 -2.144 O3* DRV 20 DRV "C2'" "C2'" C 0 1 N N R 25.813 -14.999 72.975 1.551 1.866 -0.829 C2* DRV 21 DRV "O2'" "O2'" O 0 1 N N N 24.758 -14.930 72.012 2.313 3.063 -0.664 O2* DRV 22 DRV "C1'" "C1'" C 0 1 N N R 26.625 -13.702 72.951 1.702 0.944 0.400 C1* DRV 23 DRV N9 N9 N 0 1 Y N N 27.854 -13.897 72.150 2.657 -0.126 0.104 N9 DRV 24 DRV N7 N7 N 0 1 Y N N 29.952 -14.180 71.646 3.444 -2.067 -0.509 N7 DRV 25 DRV C2 C2 C 0 1 Y N N 27.394 -14.035 68.577 6.173 0.639 0.643 C2 DRV 26 DRV N6 N6 N 0 1 N N N 30.893 -14.443 68.814 6.445 -2.737 -0.501 N6 DRV 27 DRV H8 H8 H 0 1 N N N 29.341 -13.994 73.692 1.355 -1.737 -0.547 H8 DRV 28 DRV HN HN H 0 1 N N N 27.667 -7.881 79.952 -6.433 -2.553 -2.056 HN DRV 29 DRV HNA HNA H 0 1 N N N 28.470 -8.248 78.579 -6.909 -1.587 -3.323 HNA DRV 30 DRV HA HA H 0 1 N N N 28.733 -9.817 80.517 -5.879 0.332 -2.301 HA DRV 31 DRV HAA HAA H 0 1 N N N 27.058 -10.310 80.088 -7.143 -0.368 -1.263 HAA DRV 32 DRV HNAO HNAO H 0 0 N N N 27.131 -12.147 79.004 -5.405 1.016 0.262 HNAO DRV 33 DRV "H5'" "H5'" H 0 1 N N N 25.686 -14.949 77.045 -2.585 1.517 -0.350 H5* DRV 34 DRV "H5'A" "H5'A" H 0 0 N N N 25.833 -13.185 76.645 -1.784 1.731 1.225 H5*A DRV 35 DRV "H4'" "H4'" H 0 1 N N N 27.246 -15.335 75.162 -0.632 0.113 -1.100 H4* DRV 36 DRV "H3'" "H3'" H 0 1 N N N 24.350 -14.264 74.499 -0.204 2.999 -0.148 H3* DRV 37 DRV "HO3'" "HO3'" H 0 0 N N N 24.702 -16.789 74.110 -0.115 3.276 -2.518 HO3* DRV 38 DRV "H2'" "H2'" H 0 1 N N N 26.382 -15.913 72.751 1.838 1.348 -1.744 H2* DRV 39 DRV "HO2'" "HO2'" H 0 0 N N N 23.920 -14.915 72.460 2.183 3.713 -1.368 HO2* DRV 40 DRV "H1'" "H1'" H 0 1 N N N 26.060 -12.877 72.493 2.047 1.523 1.256 H1* DRV 41 DRV H2 H2 H 0 1 N N N 26.643 -13.985 67.802 6.844 1.421 0.967 H2 DRV 42 DRV HN6 HN6 H 0 1 N N N 30.959 -14.485 67.817 5.865 -3.457 -0.795 HN6 DRV 43 DRV HN6A HN6A H 0 0 N N N 31.438 -13.675 69.152 7.405 -2.870 -0.470 HN6A DRV 44 # 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 DRV C4 C5 DOUB Y N 1 DRV C4 N3 SING Y N 2 DRV C4 N9 SING Y N 3 DRV C5 C6 SING Y N 4 DRV C5 N7 SING Y N 5 DRV C6 N1 DOUB Y N 6 DRV C6 N6 SING N N 7 DRV C8 N9 SING Y N 8 DRV C8 N7 DOUB Y N 9 DRV N1 C2 SING Y N 10 DRV N3 C2 DOUB Y N 11 DRV N CA SING N N 12 DRV CA C SING N N 13 DRV C O DOUB N N 14 DRV C NAO SING N N 15 DRV NAO SBA SING N N 16 DRV SBA OAD DOUB N N 17 DRV SBA OAE DOUB N N 18 DRV SBA "O5'" SING N N 19 DRV "O5'" "C5'" SING N N 20 DRV "C5'" "C4'" SING N N 21 DRV "C4'" "O4'" SING N N 22 DRV "C4'" "C3'" SING N N 23 DRV "O4'" "C1'" SING N N 24 DRV "C3'" "O3'" SING N N 25 DRV "C3'" "C2'" SING N N 26 DRV "C2'" "O2'" SING N N 27 DRV "C2'" "C1'" SING N N 28 DRV "C1'" N9 SING N N 29 DRV C8 H8 SING N N 30 DRV N HN SING N N 31 DRV N HNA SING N N 32 DRV CA HA SING N N 33 DRV CA HAA SING N N 34 DRV NAO HNAO SING N N 35 DRV "C5'" "H5'" SING N N 36 DRV "C5'" "H5'A" SING N N 37 DRV "C4'" "H4'" SING N N 38 DRV "C3'" "H3'" SING N N 39 DRV "O3'" "HO3'" SING N N 40 DRV "C2'" "H2'" SING N N 41 DRV "O2'" "HO2'" SING N N 42 DRV "C1'" "H1'" SING N N 43 DRV C2 H2 SING N N 44 DRV N6 HN6 SING N N 45 DRV N6 HN6A SING N N 46 # 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 DRV SMILES ACDLabs 10.04 "O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CN" DRV SMILES_CANONICAL CACTVS 3.341 "NCC(=O)N[S](=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3c(N)ncnc23" DRV SMILES CACTVS 3.341 "NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" DRV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@@H](O3)COS(=O)(=O)NC(=O)CN)O)O)N" DRV SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O)O)N" DRV InChI InChI 1.03 "InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9+,12+/m0/s1" DRV InChIKey InChI 1.03 AMWPZASLDLLQFT-REFFQAGNSA-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 DRV "SYSTEMATIC NAME" ACDLabs 10.04 "[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate" DRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-(2-aminoethanoyl)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 DRV "Create component" 2008-09-25 PDBJ DRV "Modify aromatic_flag" 2011-06-04 RCSB DRV "Modify descriptor" 2011-06-04 RCSB #