data_48H # _chem_comp.id 48H _chem_comp.name "2-[(E)-[(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-ylidene]amino]ethanoic 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 48H _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 4Y4N _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 48H C1 C2 C 0 1 Y N N -57.407 -19.511 -17.418 8.614 -2.162 1.408 C1 48H 1 48H C2 C4 C 0 1 Y N N -55.178 -19.060 -16.906 6.608 -1.542 0.473 C2 48H 2 48H C3 C5 C 0 1 Y N N -55.587 -17.959 -16.040 6.519 -2.801 -0.144 C3 48H 3 48H C4 C6 C 0 1 Y N N -57.027 -17.722 -15.909 7.556 -3.724 0.077 C4 48H 4 48H C5 C8 C 0 1 Y N N -53.432 -18.104 -16.044 4.752 -1.679 -0.709 C5 48H 5 48H O1 O2A O 0 1 N N N -47.625 -20.914 -16.090 -0.225 1.319 -2.356 O1 48H 6 48H P1 PA P 0 1 N N N -47.869 -22.393 -16.081 -0.248 2.180 -0.996 P1 48H 7 48H O2 O1A O 0 1 N N N -46.907 -23.279 -16.802 -0.467 3.608 -1.319 O2 48H 8 48H O3 O3A O 0 1 N N N -48.073 -22.822 -14.529 -1.439 1.656 -0.048 O3 48H 9 48H P2 PB P 0 1 N N N -47.531 -24.141 -13.742 -3.040 1.819 -0.071 P2 48H 10 48H O4 O1B O 0 1 N N N -47.587 -23.709 -12.294 -3.435 3.304 0.408 O4 48H 11 48H O5 O2B O 0 1 N N N -48.322 -25.362 -14.120 -3.539 1.594 -1.446 O5 48H 12 48H O6 O3B O 0 1 N N N -46.001 -24.302 -14.162 -3.704 0.740 0.924 O6 48H 13 48H C6 C7T C 0 1 N N N -45.082 -23.222 -14.013 -5.116 0.561 1.047 C6 48H 14 48H C7 C6T C 0 1 N N R -43.922 -23.382 -14.985 -5.403 -0.537 2.072 C7 48H 15 48H O7 O6T O 0 1 N N N -44.372 -23.213 -16.343 -4.962 -0.112 3.363 O7 48H 16 48H C8 C5T C 0 1 N N N -42.915 -22.335 -14.642 -6.885 -0.812 2.113 C8 48H 17 48H O8 O5T O 0 1 N N N -43.054 -21.176 -15.035 -7.563 -0.334 2.991 O8 48H 18 48H C9 C4T C 0 1 N N N -41.766 -22.629 -13.805 -7.507 -1.665 1.080 C9 48H 19 48H C10 C1M C 0 1 N N N -41.426 -23.983 -13.244 -8.988 -1.939 1.121 C10 48H 20 48H N1 N3T N 0 1 N N N -41.055 -21.617 -13.571 -6.782 -2.175 0.142 N1 48H 21 48H C11 C2T C 0 1 N N N -39.858 -21.452 -12.797 -7.374 -3.116 -0.811 C11 48H 22 48H C12 C1R C 0 1 N N N -39.366 -20.042 -12.919 -7.363 -2.508 -2.190 C12 48H 23 48H O9 O1R O 0 1 N N N -38.389 -19.753 -12.198 -7.860 -3.195 -3.230 O9 48H 24 48H O10 O2R O 0 1 N N N -39.932 -19.226 -13.707 -6.908 -1.402 -2.359 O10 48H 25 48H O11 O5* O 0 1 N N N -49.327 -22.664 -16.616 1.160 2.013 -0.231 O11 48H 26 48H C13 C5* C 0 1 N N N -50.385 -21.883 -16.111 2.397 2.484 -0.767 C13 48H 27 48H C14 C4* C 0 1 N N R -51.402 -21.648 -17.186 3.531 2.165 0.209 C14 48H 28 48H C15 C3* C 0 1 N N S -50.882 -20.731 -18.291 4.853 2.763 -0.309 C15 48H 29 48H O12 O3* O 0 1 N N N -50.951 -21.500 -19.486 5.380 3.701 0.632 O12 48H 30 48H C16 C2* C 0 1 N N R -51.855 -19.566 -18.360 5.795 1.542 -0.445 C16 48H 31 48H O13 O2* O 0 1 N N N -52.257 -19.304 -19.699 7.112 1.861 0.006 O13 48H 32 48H C17 C1* C 0 1 N N R -53.063 -20.083 -17.602 5.123 0.508 0.495 C17 48H 33 48H O14 O4* O 0 1 N N N -52.546 -21.012 -16.655 3.712 0.742 0.299 O14 48H 34 48H N2 N9 N 0 1 Y N N -53.858 -19.084 -16.864 5.480 -0.857 0.099 N2 48H 35 48H N3 N3 N 0 1 Y N N -56.106 -19.789 -17.557 7.663 -1.269 1.233 N3 48H 36 48H N4 N1 N 0 1 Y N N -57.855 -18.509 -16.630 8.575 -3.358 0.849 N4 48H 37 48H N5 N6 N 0 1 N N N -57.473 -16.724 -15.117 7.523 -4.979 -0.504 N5 48H 38 48H N6 N7 N 0 1 Y N N -54.487 -17.413 -15.536 5.363 -2.819 -0.850 N6 48H 39 48H H1 H1 H 0 1 N N N -58.127 -20.110 -17.956 9.461 -1.906 2.027 H1 48H 40 48H H2 H2 H 0 1 N N N -52.396 -17.896 -15.821 3.806 -1.422 -1.164 H2 48H 41 48H H3 H3 H 0 1 N N N -46.838 -20.726 -16.587 -0.085 0.372 -2.219 H3 48H 42 48H H4 H4 H 0 1 N N N -48.144 -24.304 -11.807 -3.139 3.521 1.303 H4 48H 43 48H H5 H5 H 0 1 N N N -44.695 -23.214 -12.983 -5.573 1.494 1.377 H5 48H 44 48H H6 H6 H 0 1 N N N -45.600 -22.273 -14.218 -5.532 0.275 0.081 H6 48H 45 48H H7 H7 H 0 1 N N N -43.476 -24.379 -14.853 -4.873 -1.446 1.789 H7 48H 46 48H H8 H8 H 0 1 N N N -45.321 -23.258 -16.371 -5.393 0.694 3.680 H8 48H 47 48H H9 H9 H 0 1 N N N -40.504 -23.913 -12.648 -9.443 -1.357 1.922 H9 48H 48 48H H10 H10 H 0 1 N N N -42.250 -24.332 -12.604 -9.436 -1.658 0.168 H10 48H 49 48H H11 H11 H 0 1 N N N -41.276 -24.694 -14.069 -9.156 -3.001 1.303 H11 48H 50 48H H12 H12 H 0 1 N N N -40.072 -21.674 -11.741 -6.795 -4.040 -0.817 H12 48H 51 48H H13 H13 H 0 1 N N N -39.085 -22.142 -13.167 -8.401 -3.333 -0.517 H13 48H 52 48H H14 H14 H 0 1 N N N -38.150 -18.844 -12.337 -7.831 -2.764 -4.095 H14 48H 53 48H H15 H15 H 0 1 N N N -49.991 -20.916 -15.763 2.591 1.993 -1.721 H15 48H 54 48H H16 H16 H 0 1 N N N -50.858 -22.410 -15.270 2.341 3.562 -0.918 H16 48H 55 48H H17 H17 H 0 1 N N N -51.679 -22.614 -17.633 3.298 2.572 1.193 H17 48H 56 48H H18 H18 H 0 1 N N N -49.862 -20.384 -18.069 4.703 3.239 -1.278 H18 48H 57 48H H19 H19 H 0 1 N N N -50.339 -22.225 -19.432 6.212 4.109 0.356 H19 48H 58 48H H20 H20 H 0 1 N N N -51.435 -18.676 -17.868 5.814 1.178 -1.472 H20 48H 59 48H H21 H21 H 0 1 N N N -52.863 -18.573 -19.711 7.540 2.568 -0.496 H21 48H 60 48H H22 H22 H 0 1 N N N -53.720 -20.607 -18.312 5.405 0.691 1.531 H22 48H 61 48H H23 H23 H 0 1 N N N -58.471 -16.682 -15.163 6.778 -5.231 -1.072 H23 48H 62 48H H24 H24 H 0 1 N N N -57.190 -16.896 -14.173 8.245 -5.607 -0.344 H24 48H 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 48H O13 C16 SING N N 1 48H O12 C15 SING N N 2 48H C16 C15 SING N N 3 48H C16 C17 SING N N 4 48H C15 C14 SING N N 5 48H C17 N2 SING N N 6 48H C17 O14 SING N N 7 48H N3 C1 DOUB Y N 8 48H N3 C2 SING Y N 9 48H C1 N4 SING Y N 10 48H C14 O14 SING N N 11 48H C14 C13 SING N N 12 48H C2 N2 SING Y N 13 48H C2 C3 DOUB Y N 14 48H N2 C5 SING Y N 15 48H O2 P1 DOUB N N 16 48H N4 C4 DOUB Y N 17 48H O11 C13 SING N N 18 48H O11 P1 SING N N 19 48H O7 C7 SING N N 20 48H O1 P1 SING N N 21 48H P1 O3 SING N N 22 48H C5 N6 DOUB Y N 23 48H C3 C4 SING Y N 24 48H C3 N6 SING Y N 25 48H C4 N5 SING N N 26 48H O8 C8 DOUB N N 27 48H C7 C8 SING N N 28 48H C7 C6 SING N N 29 48H C8 C9 SING N N 30 48H O3 P2 SING N N 31 48H O6 C6 SING N N 32 48H O6 P2 SING N N 33 48H O5 P2 DOUB N N 34 48H C9 N1 DOUB N N 35 48H C9 C10 SING N N 36 48H P2 O4 SING N N 37 48H O10 C12 DOUB N N 38 48H N1 C11 SING N N 39 48H C12 C11 SING N N 40 48H C12 O9 SING N N 41 48H C1 H1 SING N N 42 48H C5 H2 SING N N 43 48H O1 H3 SING N N 44 48H O4 H4 SING N N 45 48H C6 H5 SING N N 46 48H C6 H6 SING N N 47 48H C7 H7 SING N N 48 48H O7 H8 SING N N 49 48H C10 H9 SING N N 50 48H C10 H10 SING N N 51 48H C10 H11 SING N N 52 48H C11 H12 SING N N 53 48H C11 H13 SING N N 54 48H O9 H14 SING N N 55 48H C13 H15 SING N N 56 48H C13 H16 SING N N 57 48H C14 H17 SING N N 58 48H C15 H18 SING N N 59 48H O12 H19 SING N N 60 48H C16 H20 SING N N 61 48H O13 H21 SING N N 62 48H C17 H22 SING N N 63 48H N5 H23 SING N N 64 48H N5 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 48H 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" 48H 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/h5-6,8-9,13-14,17,24,28-29H,2-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-7+/t8-,9-,13-,14-,17-/m1/s1" 48H InChIKey InChI 1.03 IOANXAZHBCZCOH-NTPWJJDISA-N 48H SMILES_CANONICAL CACTVS 3.385 "CC(=NCC(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" 48H SMILES CACTVS 3.385 "CC(=NCC(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" 48H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C/C(=N\CC(=O)O)/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" 48H SMILES "OpenEye OEToolkits" 1.9.2 "CC(=NCC(=O)O)C(=O)C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)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 48H "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,5R,8R,10E)-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-10-en-13-oic acid 3,5-dioxide (non-preferred name)" 48H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(E)-[(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-ylidene]amino]ethanoic 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 48H "Create component" 2015-02-12 RCSB 48H "Initial release" 2016-03-09 RCSB #