data_A6D # _chem_comp.id A6D _chem_comp.name "(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N6 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-19 _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 450.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A6D _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 3IOD _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 A6D N1 N1 N 0 1 Y N N -1.439 -8.558 41.936 -7.501 0.723 1.120 N1 A6D 1 A6D C2 C2 C 0 1 Y N N -1.581 -7.673 40.940 -6.909 -0.443 1.308 C2 A6D 2 A6D N3 N3 N 0 1 Y N N -1.194 -7.963 39.703 -5.660 -0.665 0.960 N3 A6D 3 A6D C4 C4 C 0 1 Y N N -0.625 -9.162 39.436 -4.933 0.293 0.394 C4 A6D 4 A6D C5 C5 C 0 1 Y N N -0.454 -10.113 40.448 -5.517 1.552 0.172 C5 A6D 5 A6D C6 C6 C 0 1 Y N N -0.877 -9.767 41.730 -6.854 1.741 0.562 C6 A6D 6 A6D N6 N6 N 0 1 N N N -0.735 -10.604 42.756 -7.482 2.959 0.368 N6 A6D 7 A6D N7 N7 N 0 1 Y N N 0.122 -11.204 39.902 -4.574 2.333 -0.407 N7 A6D 8 A6D C8 C8 C 0 1 Y N N 0.319 -10.939 38.606 -3.475 1.650 -0.552 C8 A6D 9 A6D N9 N9 N 0 1 Y N N -0.148 -9.708 38.325 -3.646 0.386 -0.072 N9 A6D 10 A6D OAB OAB O 0 1 N N N 1.402 -10.691 26.775 7.194 2.957 -0.797 OAB A6D 11 A6D OAC OAC O 0 1 N N N 0.507 -7.235 34.962 -1.067 -3.286 -1.655 OAC A6D 12 A6D OAD OAD O 0 1 N N N 1.989 -7.803 37.274 -3.486 -2.729 -1.086 OAD A6D 13 A6D OAE OAE O -1 1 N N N 2.901 -12.534 26.246 5.562 2.240 -1.926 OAE A6D 14 A6D CAF CAF C 0 1 Y N N 5.203 -11.635 29.593 6.867 -0.173 1.931 CAF A6D 15 A6D CAG CAG C 0 1 Y N N 4.724 -10.734 30.551 5.867 -1.106 1.732 CAG A6D 16 A6D CAH CAH C 0 1 Y N N 4.458 -11.870 28.433 7.013 0.882 1.050 CAH A6D 17 A6D CAK CAK C 0 1 Y N N 2.751 -10.319 29.182 5.159 0.069 -0.230 CAK A6D 18 A6D CAL CAL C 0 1 N N N 3.023 -9.129 31.413 3.923 -2.003 0.435 CAL A6D 19 A6D CAM CAM C 0 1 N N N 0.730 -10.982 34.331 0.841 -0.611 -1.140 CAM A6D 20 A6D OAQ OAQ O 0 1 N N N -0.661 -9.911 36.022 -1.311 -0.116 -0.096 OAQ A6D 21 A6D SAR SAR S 0 1 N N N 1.251 -9.306 31.727 2.419 -1.471 1.297 SAR A6D 22 A6D SAS SAS S 0 1 N N N 0.931 -11.170 32.524 1.805 0.147 0.197 SAS A6D 23 A6D CAT CAT C 0 1 Y N N 3.498 -10.095 30.344 5.013 -0.985 0.652 CAT A6D 24 A6D CAV CAV C 0 1 Y N N 3.239 -11.224 28.219 6.159 1.003 -0.031 CAV A6D 25 A6D CAY CAY C 0 1 N N S 1.098 -8.547 35.113 -1.276 -1.873 -1.685 CAY A6D 26 A6D CAZ CAZ C 0 1 N N R 1.326 -8.869 36.582 -2.744 -1.535 -1.340 CAZ A6D 27 A6D CBA CBA C 0 1 N N S 0.063 -9.633 34.774 -0.460 -1.181 -0.571 CBA A6D 28 A6D CBB CBB C 0 1 N N R -0.125 -9.042 37.032 -2.640 -0.679 -0.058 CBB A6D 29 A6D NBD NBD N 1 1 N N N 2.535 -11.474 27.104 6.314 2.134 -0.973 NBD A6D 30 A6D H2 H2 H 0 1 N N N -2.018 -6.707 41.147 -7.472 -1.243 1.766 H2 A6D 31 A6D HN6 HN6 H 0 1 N N N -1.093 -10.178 43.587 -8.405 3.077 0.641 HN6 A6D 32 A6D HN6A HN6A H 0 0 N N N -1.239 -11.447 42.570 -6.999 3.694 -0.040 HN6A A6D 33 A6D H8 H8 H 0 1 N N N 0.781 -11.608 37.895 -2.563 2.030 -0.987 H8 A6D 34 A6D HOAC HOAC H 0 0 N N N 0.372 -7.052 34.040 -1.602 -3.776 -2.295 HOAC A6D 35 A6D HOAD HOAD H 0 0 N N N 2.111 -8.044 38.185 -3.532 -3.332 -1.841 HOAD A6D 36 A6D HAF HAF H 0 1 N N N 6.142 -12.145 29.749 7.532 -0.266 2.777 HAF A6D 37 A6D HAG HAG H 0 1 N N N 5.298 -10.534 31.444 5.753 -1.930 2.421 HAG A6D 38 A6D HAH HAH H 0 1 N N N 4.831 -12.561 27.692 7.794 1.611 1.205 HAH A6D 39 A6D HAK HAK H 0 1 N N N 1.814 -9.805 29.026 4.493 0.163 -1.074 HAK A6D 40 A6D HAL HAL H 0 1 N N N 3.222 -8.101 31.076 4.244 -2.968 0.827 HAL A6D 41 A6D HALA HALA H 0 0 N N N 3.570 -9.335 32.345 3.718 -2.094 -0.632 HALA A6D 42 A6D HAM HAM H 0 1 N N N 0.093 -11.805 34.687 0.609 0.143 -1.892 HAM A6D 43 A6D HAMA HAMA H 0 0 N N N 1.729 -11.030 34.788 1.421 -1.413 -1.596 HAMA A6D 44 A6D HAY HAY H 0 1 N N N 2.004 -8.536 34.489 -1.011 -1.469 -2.662 HAY A6D 45 A6D HAZ HAZ H 0 1 N N N 1.979 -9.733 36.776 -3.204 -0.964 -2.146 HAZ A6D 46 A6D HBA HBA H 0 1 N N N -0.571 -9.274 33.950 -0.245 -1.883 0.235 HBA A6D 47 A6D HBB HBB H 0 1 N N N -0.681 -8.099 37.140 -2.762 -1.303 0.828 HBB A6D 48 # 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 A6D N1 C2 DOUB Y N 1 A6D N1 C6 SING Y N 2 A6D C2 N3 SING Y N 3 A6D C2 H2 SING N N 4 A6D N3 C4 DOUB Y N 5 A6D C4 C5 SING Y N 6 A6D C4 N9 SING Y N 7 A6D C5 C6 DOUB Y N 8 A6D C5 N7 SING Y N 9 A6D C6 N6 SING N N 10 A6D N6 HN6 SING N N 11 A6D N6 HN6A SING N N 12 A6D N7 C8 DOUB Y N 13 A6D C8 N9 SING Y N 14 A6D C8 H8 SING N N 15 A6D N9 CBB SING N N 16 A6D OAB NBD DOUB N N 17 A6D OAC CAY SING N N 18 A6D OAC HOAC SING N N 19 A6D OAD CAZ SING N N 20 A6D OAD HOAD SING N N 21 A6D OAE NBD SING N N 22 A6D CAF CAG DOUB Y N 23 A6D CAF CAH SING Y N 24 A6D CAF HAF SING N N 25 A6D CAG CAT SING Y N 26 A6D CAG HAG SING N N 27 A6D CAH CAV DOUB Y N 28 A6D CAH HAH SING N N 29 A6D CAK CAT DOUB Y N 30 A6D CAK CAV SING Y N 31 A6D CAK HAK SING N N 32 A6D CAL SAR SING N N 33 A6D CAL CAT SING N N 34 A6D CAL HAL SING N N 35 A6D CAL HALA SING N N 36 A6D CAM SAS SING N N 37 A6D CAM CBA SING N N 38 A6D CAM HAM SING N N 39 A6D CAM HAMA SING N N 40 A6D OAQ CBA SING N N 41 A6D OAQ CBB SING N N 42 A6D SAR SAS SING N N 43 A6D CAV NBD SING N N 44 A6D CAY CAZ SING N N 45 A6D CAY CBA SING N N 46 A6D CAY HAY SING N N 47 A6D CAZ CBB SING N N 48 A6D CAZ HAZ SING N N 49 A6D CBA HBA SING N N 50 A6D CBB HBB SING N N 51 # 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 A6D SMILES ACDLabs 11.02 "[O-][N+](=O)c1cccc(c1)CSSCC4OC(n3cnc2c(ncnc23)N)C(O)C4O" A6D SMILES_CANONICAL CACTVS 3.352 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4cccc(c4)[N+]([O-])=O)[C@@H](O)[C@H]3O" A6D SMILES CACTVS 3.352 "Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4cccc(c4)[N+]([O-])=O)[CH](O)[CH]3O" A6D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)[N+](=O)[O-])CSSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" A6D SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)[N+](=O)[O-])CSSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O" A6D InChI InChI 1.03 "InChI=1S/C17H18N6O5S2/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(28-17)6-30-29-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1" A6D InChIKey InChI 1.03 UWYQTICCMFSWOE-LSCFUAHRSA-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 A6D "SYSTEMATIC NAME" ACDLabs 11.02 "(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol (non-preferred name)" A6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[(3-nitrophenyl)methyldisulfanylmethyl]oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A6D "Create component" 2009-08-19 RCSB A6D "Modify descriptor" 2011-06-04 RCSB #