data_H6Y # _chem_comp.id H6Y _chem_comp.name "8-OXO-ADENOSINE-5'-TRIPHOSPHATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N5 O14 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-06 _chem_comp.pdbx_modified_date 2016-07-15 _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 523.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6Y _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 5FSK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 H6Y PG PG P 0 1 N N N 3.827 20.782 2.542 -6.609 -1.598 0.823 PG H6Y 1 H6Y O1G O1G O 0 1 N N N 2.539 20.836 3.256 -7.595 -0.733 0.137 O1G H6Y 2 H6Y O2G O2G O 0 1 N N N 3.701 20.189 1.128 -6.973 -1.690 2.388 O2G H6Y 3 H6Y O3G O3G O 0 1 N N N 4.930 20.025 3.317 -6.646 -3.072 0.175 O3G H6Y 4 H6Y PB PB P 0 1 N N N 5.621 22.764 1.543 -4.358 -0.259 -0.566 PB H6Y 5 H6Y O1B O1B O 0 1 N N N 6.123 24.067 1.996 -5.253 0.728 -1.211 O1B H6Y 6 H6Y O2B O2B O 0 1 N N N 5.355 22.771 0.049 -3.916 -1.368 -1.646 O2B H6Y 7 H6Y O3B O3B O 0 1 N N N 4.358 22.276 2.375 -5.135 -0.974 0.650 O3B H6Y 8 H6Y PA PA P 0 1 N N N 8.017 21.037 1.390 -2.111 1.674 -0.558 PA H6Y 9 H6Y O1A O1A O 0 1 N N N 8.145 19.697 2.030 -1.906 1.496 -2.013 O1A H6Y 10 H6Y O2A O2A O 0 1 N N N 7.947 20.911 -0.141 -2.818 3.094 -0.285 O2A H6Y 11 H6Y O3A O3A O 0 1 N N N 6.669 21.649 1.966 -3.051 0.491 -0.001 O3A H6Y 12 H6Y "O5'" "O5'" O 0 1 N N N 9.127 22.101 1.729 -0.689 1.629 0.195 "O5'" H6Y 13 H6Y "C5'" "C5'" C 0 1 N N N 10.253 21.774 2.564 0.402 2.485 -0.151 "C5'" H6Y 14 H6Y "C4'" "C4'" C 0 1 N N R 11.483 21.683 1.699 1.596 2.182 0.756 "C4'" H6Y 15 H6Y "O4'" "O4'" O 0 1 N N N 12.655 21.614 2.538 2.093 0.861 0.484 "O4'" H6Y 16 H6Y "C3'" "C3'" C 0 1 N N S 11.563 20.487 0.739 2.740 3.171 0.465 "C3'" H6Y 17 H6Y "O3'" "O3'" O 0 1 N N N 11.910 20.964 -0.560 3.062 3.923 1.637 "O3'" H6Y 18 H6Y "C2'" "C2'" C 0 1 N N R 12.674 19.618 1.346 3.929 2.267 0.057 "C2'" H6Y 19 H6Y "O2'" "O2'" O 0 1 N N N 13.398 18.933 0.336 5.150 2.741 0.629 "O2'" H6Y 20 H6Y "C1'" "C1'" C 0 1 N N R 13.552 20.695 1.963 3.524 0.903 0.671 "C1'" H6Y 21 H6Y N9 N9 N 0 1 N N N 14.521 20.328 2.978 4.170 -0.198 -0.048 N9 H6Y 22 H6Y C8 C8 C 0 1 N N N 14.275 19.481 4.091 4.015 -0.481 -1.356 C8 H6Y 23 H6Y O8 O8 O 0 1 N N N 13.235 18.884 4.334 3.311 0.140 -2.129 O8 H6Y 24 H6Y N7 N7 N 0 1 N N N 15.429 19.459 4.825 4.759 -1.559 -1.676 N7 H6Y 25 H6Y C5 C5 C 0 1 Y N N 16.365 20.291 4.240 5.419 -1.985 -0.526 C5 H6Y 26 H6Y C6 C6 C 0 1 Y N N 17.699 20.669 4.466 6.306 -3.021 -0.236 C6 H6Y 27 H6Y N6 N6 N 0 1 N N N 18.379 20.197 5.508 6.709 -3.906 -1.225 N6 H6Y 28 H6Y N1 N1 N 0 1 Y N N 18.324 21.506 3.608 6.758 -3.141 1.011 N1 H6Y 29 H6Y C2 C2 C 0 1 Y N N 17.640 21.982 2.567 6.377 -2.302 1.954 C2 H6Y 30 H6Y C4 C4 C 0 1 Y N N 15.793 20.853 3.061 5.047 -1.117 0.501 C4 H6Y 31 H6Y N3 N3 N 0 1 Y N N 16.382 21.711 2.205 5.541 -1.311 1.719 N3 H6Y 32 H6Y H2G H2G H 0 1 N N N 2.795 19.957 0.961 -7.849 -2.058 2.567 H2G H6Y 33 H6Y H3G H3G H 0 1 N N N 4.581 19.715 4.144 -6.024 -3.694 0.577 H3G H6Y 34 H6Y H2B H2B H 0 1 N N N 5.567 23.626 -0.307 -3.328 -2.049 -1.292 H2B H6Y 35 H6Y H2A H2A H 0 1 N N N 7.999 19.995 -0.387 -2.984 3.278 0.650 H2A H6Y 36 H6Y "H5'1" "H5'1" H 0 0 N N N 10.391 22.558 3.323 0.683 2.315 -1.190 "H5'1" H6Y 37 H6Y "H5'2" "H5'2" H 0 0 N N N 10.078 20.809 3.061 0.102 3.525 -0.021 "H5'2" H6Y 38 H6Y "H4'" "H4'" H 0 1 N N N 11.537 22.599 1.092 1.296 2.257 1.801 "H4'" H6Y 39 H6Y "H3'" "H3'" H 0 1 N N N 10.610 19.938 0.734 2.469 3.839 -0.353 "H3'" H6Y 40 H6Y "H1'" "H1'" H 0 1 N N N 14.088 21.191 1.141 3.774 0.869 1.731 "H1'" H6Y 41 H6Y "HO3'" "HO3'" H 0 0 N N N 11.962 20.232 -1.163 3.777 4.562 1.510 "HO3'" H6Y 42 H6Y "H2'" "H2'" H 0 1 N N N 12.271 18.943 2.115 4.011 2.198 -1.027 "H2'" H6Y 43 H6Y "HO2'" "HO2'" H 0 0 N N N 14.078 18.404 0.737 5.398 3.631 0.344 "HO2'" H6Y 44 H6Y H7 H7 H 0 1 N N N 15.573 18.923 5.657 4.822 -1.967 -2.554 H7 H6Y 45 H6Y H61N H61N H 0 0 N N N 19.310 20.561 5.491 6.374 -3.809 -2.129 H61N H6Y 46 H6Y H62N H62N H 0 0 N N N 17.927 20.476 6.355 7.327 -4.623 -1.011 H62N H6Y 47 H6Y H2 H2 H 0 1 N N N 18.172 22.677 1.934 6.765 -2.431 2.954 H2 H6Y 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 H6Y PG O1G DOUB N N 1 H6Y PG O2G SING N N 2 H6Y PG O3G SING N N 3 H6Y PG O3B SING N N 4 H6Y PB O1B DOUB N N 5 H6Y PB O2B SING N N 6 H6Y PB O3B SING N N 7 H6Y PB O3A SING N N 8 H6Y PA O1A DOUB N N 9 H6Y PA O2A SING N N 10 H6Y PA O3A SING N N 11 H6Y PA "O5'" SING N N 12 H6Y "O5'" "C5'" SING N N 13 H6Y "C5'" "C4'" SING N N 14 H6Y "C4'" "O4'" SING N N 15 H6Y "C4'" "C3'" SING N N 16 H6Y "O4'" "C1'" SING N N 17 H6Y "C3'" "O3'" SING N N 18 H6Y "C3'" "C2'" SING N N 19 H6Y "C2'" "O2'" SING N N 20 H6Y "C2'" "C1'" SING N N 21 H6Y "C1'" N9 SING N N 22 H6Y N9 C8 SING N N 23 H6Y N9 C4 SING N N 24 H6Y C8 O8 DOUB N N 25 H6Y C8 N7 SING N N 26 H6Y N7 C5 SING N N 27 H6Y C5 C6 DOUB Y N 28 H6Y C5 C4 SING Y N 29 H6Y N3 C4 DOUB Y N 30 H6Y C6 N6 SING N N 31 H6Y C6 N1 SING Y N 32 H6Y N1 C2 DOUB Y N 33 H6Y C2 N3 SING Y N 34 H6Y O2G H2G SING N N 35 H6Y O3G H3G SING N N 36 H6Y O2B H2B SING N N 37 H6Y O2A H2A SING N N 38 H6Y "C5'" "H5'1" SING N N 39 H6Y "C5'" "H5'2" SING N N 40 H6Y "C4'" "H4'" SING N N 41 H6Y "C3'" "H3'" SING N N 42 H6Y "C1'" "H1'" SING N N 43 H6Y "O3'" "HO3'" SING N N 44 H6Y "C2'" "H2'" SING N N 45 H6Y "O2'" "HO2'" SING N N 46 H6Y N7 H7 SING N N 47 H6Y N6 H61N SING N N 48 H6Y N6 H62N SING N N 49 H6Y C2 H2 SING N N 50 # 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 H6Y InChI InChI 1.03 "InChI=1S/C10H16N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1" H6Y InChIKey InChI 1.03 CAIHKAFUTAIAPY-UUOKFMHZSA-N H6Y SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12" H6Y SMILES CACTVS 3.385 "Nc1ncnc2N([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12" H6Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N" H6Y SMILES "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)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 H6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,4R,5R)-5-(6-azanyl-8-oxidanylidene-7H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H6Y "Create component" 2016-01-06 EBI H6Y "Initial release" 2016-07-20 RCSB #