data_48N # _chem_comp.id 48N _chem_comp.name "(2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N6 O14 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-12 _chem_comp.pdbx_modified_date 2016-03-04 _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 598.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 48N _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 4Y4L _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 48N O1 O1A O 0 1 N N N 166.394 62.355 -22.998 -0.276 -4.032 -0.846 O1 48N 1 48N P1 PA P 0 1 N N N 167.342 63.169 -22.181 -0.359 -2.554 -0.849 P1 48N 2 48N O2 O2A O 0 1 N N N 168.804 62.836 -22.115 -0.471 -2.026 -2.366 O2 48N 3 48N O3 O3A O 0 1 N N N 166.912 63.231 -20.629 0.963 -1.941 -0.164 O3 48N 4 48N P2 PB P 0 1 N N N 165.572 62.788 -19.876 2.537 -2.253 -0.294 P2 48N 5 48N O4 O1B O 0 1 N N N 165.999 62.661 -18.433 2.879 -3.621 0.483 O4 48N 6 48N O5 O2B O 0 1 N N N 164.424 63.700 -20.217 2.896 -2.394 -1.722 O5 48N 7 48N O6 O3B O 0 1 N N N 165.241 61.322 -20.447 3.379 -1.043 0.355 O6 48N 8 48N C1 C7T C 0 1 N N N 166.256 60.327 -20.468 4.805 -0.973 0.304 C1 48N 9 48N C2 C6T C 0 1 N N R 165.624 58.997 -20.839 5.279 0.298 1.011 C2 48N 10 48N O7 O6T O 0 1 N N N 165.274 58.978 -22.228 4.928 0.232 2.395 O7 48N 11 48N C3 C5T C 0 1 N N N 166.562 57.867 -20.542 6.775 0.420 0.878 C3 48N 12 48N O8 O5T O 0 1 N N N 167.746 58.064 -20.295 7.492 0.081 1.788 O8 48N 13 48N C4 C4T C 0 1 N N S 166.054 56.461 -20.554 7.376 0.966 -0.392 C4 48N 14 48N C5 C1M C 0 1 N N N 164.783 56.306 -19.719 7.496 -0.158 -1.423 C5 48N 15 48N N1 N3T N 0 1 N N N 167.182 55.664 -20.101 8.705 1.512 -0.108 N1 48N 16 48N C6 C2T C 0 1 N N N 167.470 55.423 -18.894 8.951 2.748 -0.333 C6 48N 17 48N C7 C1R C 0 1 N N N 168.677 54.615 -18.649 10.296 3.301 -0.046 C7 48N 18 48N O9 O1R O 0 1 N N N 168.924 54.194 -17.501 10.555 4.601 -0.283 O9 48N 19 48N O10 O2R O 0 1 N N N 169.409 54.344 -19.629 11.164 2.582 0.404 O10 48N 20 48N O11 O5* O 0 1 N N N 167.195 64.692 -22.644 -1.658 -2.088 -0.021 O11 48N 21 48N C8 C5* C 0 1 N N N 168.132 65.662 -22.186 -2.977 -2.552 -0.316 C8 48N 22 48N C9 C4* C 0 1 N N R 168.149 66.802 -23.185 -3.971 -1.915 0.657 C9 48N 23 48N C10 C3* C 0 1 N N S 168.867 66.417 -24.473 -5.381 -2.490 0.417 C10 48N 24 48N O12 O3* O 0 1 N N N 168.017 66.749 -25.572 -5.864 -3.138 1.595 O12 48N 25 48N C11 C2* C 0 1 N N R 170.148 67.235 -24.475 -6.245 -1.250 0.083 C11 48N 26 48N O13 O2* O 0 1 N N N 170.507 67.640 -25.789 -7.524 -1.334 0.715 O13 48N 27 48N C12 C1* C 0 1 N N R 169.767 68.423 -23.615 -5.404 -0.097 0.688 C12 48N 28 48N O14 O4* O 0 1 N N N 168.857 67.912 -22.643 -4.043 -0.498 0.426 O14 48N 29 48N N2 N9 N 0 1 Y N N 170.842 69.073 -22.851 -5.707 1.170 0.016 N2 48N 30 48N C13 C4 C 0 1 Y N N 170.984 70.398 -22.778 -6.737 2.024 0.320 C13 48N 31 48N N3 N3 N 0 1 Y N N 170.341 71.462 -23.328 -7.719 2.029 1.216 N3 48N 32 48N C14 C2 C 0 1 Y N N 170.755 72.717 -23.068 -8.581 3.022 1.261 C14 48N 33 48N N4 N1 N 0 1 Y N N 171.803 72.996 -22.265 -8.521 4.051 0.435 N4 48N 34 48N C15 C6 C 0 1 Y N N 172.519 72.026 -21.658 -7.574 4.134 -0.493 C15 48N 35 48N N5 N6 N 0 1 N N N 173.560 72.332 -20.855 -7.518 5.216 -1.354 N5 48N 36 48N C16 C5 C 0 1 Y N N 172.133 70.619 -21.898 -6.629 3.096 -0.581 C16 48N 37 48N N6 N7 N 0 1 Y N N 172.557 69.401 -21.498 -5.560 2.846 -1.373 N6 48N 38 48N C17 C8 C 0 1 Y N N 171.775 68.469 -22.084 -5.014 1.718 -1.021 C17 48N 39 48N H1 H1 H 0 1 N N N 168.980 62.072 -22.651 -0.529 -1.064 -2.444 H1 48N 40 48N H2 H2 H 0 1 N N N 165.448 63.212 -17.890 2.669 -3.601 1.427 H2 48N 41 48N H3 H3 H 0 1 N N N 166.721 60.252 -19.474 5.230 -1.845 0.800 H3 48N 42 48N H4 H4 H 0 1 N N N 167.021 60.594 -21.212 5.131 -0.952 -0.736 H4 48N 43 48N H5 H5 H 0 1 N N N 164.716 58.866 -20.232 4.801 1.166 0.557 H5 48N 44 48N H6 H6 H 0 1 N N N 164.679 59.695 -22.415 5.319 -0.518 2.864 H6 48N 45 48N H7 H7 H 0 1 N N N 165.815 56.186 -21.592 6.736 1.755 -0.787 H7 48N 46 48N H8 H8 H 0 1 N N N 164.445 55.260 -19.755 8.024 0.212 -2.303 H8 48N 47 48N H9 H9 H 0 1 N N N 164.993 56.587 -18.676 8.050 -0.990 -0.990 H9 48N 48 48N H10 H10 H 0 1 N N N 163.996 56.960 -20.124 6.500 -0.494 -1.712 H10 48N 49 48N H11 H11 H 0 1 N N N 166.861 55.792 -18.082 8.179 3.388 -0.734 H11 48N 50 48N H12 H12 H 0 1 N N N 169.715 53.669 -17.519 11.446 4.916 -0.080 H12 48N 51 48N H13 H13 H 0 1 N N N 169.133 65.211 -22.117 -3.240 -2.275 -1.337 H13 48N 52 48N H14 H14 H 0 1 N N N 167.829 66.036 -21.197 -3.012 -3.637 -0.214 H14 48N 53 48N H15 H15 H 0 1 N N N 167.114 67.087 -23.424 -3.660 -2.108 1.684 H15 48N 54 48N H16 H16 H 0 1 N N N 169.106 65.343 -24.462 -5.371 -3.185 -0.423 H16 48N 55 48N H17 H17 H 0 1 N N N 167.230 66.218 -25.536 -6.748 -3.518 1.500 H17 48N 56 48N H18 H18 H 0 1 N N N 170.958 66.666 -23.995 -6.352 -1.129 -0.995 H18 48N 57 48N H19 H19 H 0 1 N N N 171.309 68.148 -25.756 -8.052 -2.095 0.434 H19 48N 58 48N H20 H20 H 0 1 N N N 169.264 69.170 -24.246 -5.583 -0.013 1.760 H20 48N 59 48N H21 H21 H 0 1 N N N 170.223 73.539 -23.524 -9.367 2.995 2.001 H21 48N 60 48N H22 H22 H 0 1 N N N 173.670 73.325 -20.815 -8.176 5.926 -1.283 H22 48N 61 48N H23 H23 H 0 1 N N N 173.387 71.978 -19.936 -6.822 5.265 -2.028 H23 48N 62 48N H24 H24 H 0 1 N N N 171.880 67.401 -21.958 -4.142 1.281 -1.484 H24 48N 63 # 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 48N O13 C11 SING N N 1 48N O12 C10 SING N N 2 48N C11 C10 SING N N 3 48N C11 C12 SING N N 4 48N C10 C9 SING N N 5 48N C12 N2 SING N N 6 48N C12 O14 SING N N 7 48N N3 C14 DOUB Y N 8 48N N3 C13 SING Y N 9 48N C9 O14 SING N N 10 48N C9 C8 SING N N 11 48N C14 N4 SING Y N 12 48N O1 P1 DOUB N N 13 48N N2 C13 SING Y N 14 48N N2 C17 SING Y N 15 48N C13 C16 DOUB Y N 16 48N O11 C8 SING N N 17 48N O11 P1 SING N N 18 48N N4 C15 DOUB Y N 19 48N O7 C2 SING N N 20 48N P1 O2 SING N N 21 48N P1 O3 SING N N 22 48N C17 N6 DOUB Y N 23 48N C16 C15 SING Y N 24 48N C16 N6 SING Y N 25 48N C15 N5 SING N N 26 48N C2 C3 SING N N 27 48N C2 C1 SING N N 28 48N O3 P2 SING N N 29 48N C4 C3 SING N N 30 48N C4 N1 SING N N 31 48N C4 C5 SING N N 32 48N C3 O8 DOUB N N 33 48N C1 O6 SING N N 34 48N O6 P2 SING N N 35 48N O5 P2 DOUB N N 36 48N N1 C6 DOUB N N 37 48N P2 O4 SING N N 38 48N O10 C7 DOUB N N 39 48N C6 C7 SING N N 40 48N C7 O9 SING N N 41 48N O2 H1 SING N N 42 48N O4 H2 SING N N 43 48N C1 H3 SING N N 44 48N C1 H4 SING N N 45 48N C2 H5 SING N N 46 48N O7 H6 SING N N 47 48N C4 H7 SING N N 48 48N C5 H8 SING N N 49 48N C5 H9 SING N N 50 48N C5 H10 SING N N 51 48N C6 H11 SING N N 52 48N O9 H12 SING N N 53 48N C8 H13 SING N N 54 48N C8 H14 SING N N 55 48N C9 H15 SING N N 56 48N C10 H16 SING N N 57 48N O12 H17 SING N N 58 48N C11 H18 SING N N 59 48N O13 H19 SING N N 60 48N C12 H20 SING N N 61 48N C14 H21 SING N N 62 48N N5 H22 SING N N 63 48N N5 H23 SING N N 64 48N C17 H24 SING N N 65 # 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 48N SMILES ACDLabs 12.01 "O=C(O)/C=N/C(C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C" 48N InChI InChI 1.03 "InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h2,5-9,13-14,17,24,28-29H,3-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-2+/t7-,8+,9+,13+,14+,17+/m0/s1" 48N InChIKey InChI 1.03 DLIOKNCFMMUGKN-VGULMVRRSA-N 48N SMILES_CANONICAL CACTVS 3.385 "C[C@H](N=CC(O)=O)C(=O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 48N SMILES CACTVS 3.385 "C[CH](N=CC(O)=O)C(=O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 48N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)/N=C/C(=O)O" 48N SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)N=CC(=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 48N "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,5R,8R,10S,11E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-11-en-13-oic acid 3,5-dioxide (non-preferred name)" 48N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 48N "Create component" 2015-02-12 RCSB 48N "Initial release" 2016-03-09 RCSB #