data_9K9 # _chem_comp.id 9K9 _chem_comp.name "2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N5 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-19 _chem_comp.pdbx_modified_date 2019-01-25 _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 345.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9K9 _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 5ZSL _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 9K9 O O1 O 0 1 N N N -60.354 -28.660 -16.238 -5.383 0.878 -1.101 O 9K9 1 9K9 C2 C1 C 0 1 N N N -61.027 -28.408 -15.243 -4.470 0.324 -0.510 C2 9K9 2 9K9 C C2 C 0 1 Y N N -62.164 -29.263 -14.838 -3.125 0.909 -0.494 C 9K9 3 9K9 N3 N1 N 0 1 Y N N -62.753 -30.392 -15.292 -2.570 2.024 -1.021 N3 9K9 4 9K9 C4 C3 C 0 1 Y N N -63.769 -30.637 -14.423 -1.309 2.067 -0.699 C4 9K9 5 9K9 N1 N2 N 0 1 N N N -60.745 -27.322 -14.523 -4.676 -0.829 0.144 N1 9K9 6 9K9 C3 C4 C 0 1 N N N -61.440 -26.981 -13.435 -3.701 -1.437 0.785 C3 9K9 7 9K9 N4 N3 N 0 1 N N N -61.037 -25.873 -12.775 -3.971 -2.612 1.434 N4 9K9 8 9K9 N N4 N 0 1 N N N -62.507 -27.705 -12.976 -2.436 -0.943 0.828 N 9K9 9 9K9 C1 C5 C 0 1 Y N N -62.902 -28.814 -13.640 -2.125 0.233 0.196 C1 9K9 10 9K9 N2 N5 N 0 1 Y N N -63.873 -29.698 -13.450 -0.993 0.975 0.056 N2 9K9 11 9K9 C5 C6 C 0 1 N N R -64.867 -29.622 -12.337 0.324 0.659 0.613 C5 9K9 12 9K9 C6 C7 C 0 1 N N R -64.177 -29.635 -10.981 1.081 -0.293 -0.338 C6 9K9 13 9K9 O3 O2 O 0 1 N N N -64.443 -30.782 -10.227 1.469 -1.462 0.425 O3 9K9 14 9K9 O1 O3 O 0 1 N N N -65.603 -28.372 -12.392 1.106 1.859 0.729 O1 9K9 15 9K9 C8 C8 C 0 1 N N R -65.831 -27.863 -11.069 2.480 1.494 0.477 C8 9K9 16 9K9 C9 C9 C 0 1 N N N -65.757 -26.346 -11.078 3.294 2.719 0.052 C9 9K9 17 9K9 O2 O4 O 0 1 N N N -64.497 -25.918 -11.658 3.385 3.633 1.147 O2 9K9 18 9K9 C7 C10 C 0 1 N N R -64.729 -28.457 -10.211 2.376 0.480 -0.687 C7 9K9 19 9K9 O4 O5 O 0 1 N N N -65.167 -28.893 -8.945 3.503 -0.403 -0.662 O4 9K9 20 9K9 P P1 P 0 1 N N N -65.041 -30.459 -8.812 2.889 -1.861 -0.276 P 9K9 21 9K9 O6 O6 O 0 1 N N N -64.058 -30.862 -7.749 2.648 -2.751 -1.595 O6 9K9 22 9K9 O5 O7 O 0 1 N N N -66.434 -30.958 -8.608 3.769 -2.568 0.681 O5 9K9 23 9K9 H1 H1 H 0 1 N N N -64.426 -31.491 -14.499 -0.619 2.848 -0.984 H1 9K9 24 9K9 H2 H2 H 0 1 N N N -60.252 -25.351 -13.107 -4.868 -2.981 1.416 H2 9K9 25 9K9 H3 H3 H 0 1 N N N -61.524 -25.575 -11.954 -3.266 -3.075 1.913 H3 9K9 26 9K9 H4 H4 H 0 1 N N N -62.993 -27.414 -12.152 -1.747 -1.425 1.313 H4 9K9 27 9K9 H5 H5 H 0 1 N N N -65.559 -30.475 -12.400 0.210 0.192 1.591 H5 9K9 28 9K9 H6 H6 H 0 1 N N N -63.095 -29.501 -11.125 0.493 -0.552 -1.218 H6 9K9 29 9K9 H7 H7 H 0 1 N N N -66.812 -28.184 -10.688 2.921 1.025 1.356 H7 9K9 30 9K9 H8 H8 H 0 1 N N N -65.830 -25.971 -10.047 4.295 2.405 -0.243 H8 9K9 31 9K9 H9 H9 H 0 1 N N N -66.589 -25.943 -11.675 2.803 3.207 -0.789 H9 9K9 32 9K9 H10 H10 H 0 1 N N N -64.456 -24.969 -11.661 3.888 4.434 0.949 H10 9K9 33 9K9 H11 H11 H 0 1 N N N -63.932 -27.707 -10.097 2.286 0.988 -1.647 H11 9K9 34 9K9 H12 H12 H 0 1 N N N -64.499 -31.390 -7.093 3.461 -3.013 -2.047 H12 9K9 35 # 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 9K9 O C2 DOUB N N 1 9K9 N3 C SING Y N 2 9K9 N3 C4 DOUB Y N 3 9K9 C2 C SING N N 4 9K9 C2 N1 SING N N 5 9K9 C C1 DOUB Y N 6 9K9 N1 C3 DOUB N N 7 9K9 C4 N2 SING Y N 8 9K9 C1 N2 SING Y N 9 9K9 C1 N SING N N 10 9K9 N2 C5 SING N N 11 9K9 C3 N SING N N 12 9K9 C3 N4 SING N N 13 9K9 O1 C5 SING N N 14 9K9 O1 C8 SING N N 15 9K9 C5 C6 SING N N 16 9K9 O2 C9 SING N N 17 9K9 C9 C8 SING N N 18 9K9 C8 C7 SING N N 19 9K9 C6 O3 SING N N 20 9K9 C6 C7 SING N N 21 9K9 O3 P SING N N 22 9K9 C7 O4 SING N N 23 9K9 O4 P SING N N 24 9K9 P O5 DOUB N N 25 9K9 P O6 SING N N 26 9K9 C4 H1 SING N N 27 9K9 N4 H2 SING N N 28 9K9 N4 H3 SING N N 29 9K9 N H4 SING N N 30 9K9 C5 H5 SING N N 31 9K9 C6 H6 SING N N 32 9K9 C8 H7 SING N N 33 9K9 C9 H8 SING N N 34 9K9 C9 H9 SING N N 35 9K9 O2 H10 SING N N 36 9K9 C7 H11 SING N N 37 9K9 O6 H12 SING N N 38 # 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 9K9 SMILES ACDLabs 12.01 "O=C1c2c(NC(=N1)N)n(cn2)C4C3OP(OC3C(O4)CO)(=O)O" 9K9 InChI InChI 1.03 "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" 9K9 InChIKey InChI 1.03 UASRYODFRYWBRC-UUOKFMHZSA-N 9K9 SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[P](O)(=O)O[C@@H]34)c2N1" 9K9 SMILES CACTVS 3.385 "NC1=NC(=O)c2ncn([CH]3O[CH](CO)[CH]4O[P](O)(=O)O[CH]34)c2N1" 9K9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)NC(=NC2=O)N" 9K9 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1C3C4C(C(O3)CO)OP(=O)(O4)O)NC(=NC2=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 9K9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one" 9K9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "9-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-6-(hydroxymethyl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-azanyl-3~{H}-purin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9K9 "Create component" 2018-05-19 RCSB 9K9 "Modify model coordinates code" 2018-10-12 RCSB 9K9 "Initial release" 2019-01-30 RCSB #