data_9O7 # _chem_comp.id 9O7 _chem_comp.name "[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate" _chem_comp.type non-polymer _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H14 N5 O12 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2017-12-01 _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 477.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9O7 _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 5VU8 _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 9O7 N1 N1 N 0 1 Y N N 93.233 123.434 462.233 6.699 -2.005 -1.115 N1 9O7 1 9O7 C2 C1 C 0 1 Y N N 93.559 122.141 462.022 6.754 -0.686 -1.084 C2 9O7 2 9O7 N3 N2 N 0 1 Y N N 92.778 121.061 462.220 5.843 0.046 -0.479 N3 9O7 3 9O7 C4 C2 C 0 1 Y N N 91.596 121.422 462.667 4.813 -0.527 0.135 C4 9O7 4 9O7 C5 C3 C 0 1 Y N N 91.142 122.750 462.925 4.708 -1.928 0.131 C5 9O7 5 9O7 C6 C4 C 0 1 Y N N 92.028 123.752 462.683 5.706 -2.666 -0.528 C6 9O7 6 9O7 N6 N3 N 0 1 N N N 91.657 125.136 462.914 5.657 -4.049 -0.566 N6 9O7 7 9O7 N7 N4 N 0 1 Y N N 89.710 122.685 463.429 3.584 -2.247 0.816 N7 9O7 8 9O7 C8 C5 C 0 1 Y N N 89.550 121.351 463.389 3.006 -1.157 1.231 C8 9O7 9 9O7 N9 N5 N 0 1 Y N N 90.576 120.706 462.976 3.726 -0.069 0.836 N9 9O7 10 9O7 PA P1 P 0 1 N N N 85.891 118.859 463.448 -1.100 1.732 -0.463 PA 9O7 11 9O7 PB P2 P 0 1 N N N 85.706 117.925 466.194 -3.639 0.218 -0.681 PB 9O7 12 9O7 PG P3 P 0 1 N N N 83.159 117.306 467.426 -5.588 -1.717 0.434 PG 9O7 13 9O7 "C1'" C6 C 0 1 N N R 90.593 119.270 462.867 3.399 1.332 1.110 "C1'" 9O7 14 9O7 O1A O1 O 0 1 N N N 85.232 119.817 462.565 -1.773 2.909 0.131 O1A 9O7 15 9O7 O1B O2 O 0 1 N N N 87.037 118.378 466.593 -3.854 0.042 -2.267 O1B 9O7 16 9O7 "C2'" C7 C 0 1 N N R 89.744 118.654 463.916 2.621 1.931 -0.079 "C2'" 9O7 17 9O7 "O2'" O3 O 0 1 N N N 90.271 117.648 464.255 3.333 3.038 -0.635 "O2'" 9O7 18 9O7 O2A O4 O 0 1 N N N 85.720 117.617 462.701 -0.751 2.035 -2.005 O2A 9O7 19 9O7 O2B O5 O 0 1 N N N 85.970 116.535 465.829 -4.417 1.382 -0.204 O2B 9O7 20 9O7 O2G O6 O 0 1 N N N 82.407 117.526 466.194 -6.468 -1.619 -0.752 O2G 9O7 21 9O7 "C3'" C8 C 0 1 N N S 88.494 118.293 463.266 1.283 2.402 0.541 "C3'" 9O7 22 9O7 "O3'" O7 O 0 1 N N N 87.481 119.242 463.647 0.258 1.426 0.345 "O3'" 9O7 23 9O7 O3A O8 O 0 1 N N N 85.140 118.791 464.912 -2.076 0.454 -0.375 O3A 9O7 24 9O7 O3B O9 O 0 1 N N N 84.642 118.023 467.446 -4.139 -1.111 0.079 O3B 9O7 25 9O7 O3G O10 O 0 1 N N N 83.205 115.855 467.573 -6.233 -0.886 1.653 O3G 9O7 26 9O7 "C4'" C9 C 0 1 N N N 88.697 118.345 461.756 1.648 2.527 2.042 "C4'" 9O7 27 9O7 "O4'" O11 O 0 1 N N N 90.078 118.857 461.548 2.547 1.419 2.264 "O4'" 9O7 28 9O7 O1G O12 O 0 1 N N N 82.262 117.754 468.488 -5.433 -3.262 0.860 O1G 9O7 29 9O7 H1 H1 H 0 1 N N N 94.556 121.951 461.654 7.579 -0.189 -1.574 H1 9O7 30 9O7 H2 H2 H 0 1 N N N 92.427 125.731 462.684 6.352 -4.547 -1.025 H2 9O7 31 9O7 H3 H3 H 0 1 N N N 90.872 125.371 462.341 4.927 -4.519 -0.134 H3 9O7 32 9O7 H4 H4 H 0 1 N N N 88.632 120.863 463.681 2.091 -1.120 1.804 H4 9O7 33 9O7 H5 H5 H 0 1 N N N 91.624 118.904 462.981 4.314 1.901 1.278 H5 9O7 34 9O7 H6 H6 H 0 1 N N N 87.656 117.663 466.501 -3.372 -0.704 -2.649 H6 9O7 35 9O7 H7 H7 H 0 1 N N N 89.559 119.380 464.721 2.444 1.171 -0.840 H7 9O7 36 9O7 H8 H8 H 0 1 N N N 89.749 117.228 464.929 2.888 3.453 -1.387 H8 9O7 37 9O7 H9 H9 H 0 1 N N N 85.250 117.794 461.895 -0.307 1.306 -2.459 H9 9O7 38 9O7 H10 H10 H 0 1 N N N 88.195 117.275 463.557 0.983 3.366 0.132 H10 9O7 39 9O7 H11 H11 H 0 1 N N N 82.746 115.448 466.848 -5.708 -0.907 2.464 H11 9O7 40 9O7 H12 H12 H 0 1 N N N 87.964 119.023 461.294 2.150 3.474 2.238 H12 9O7 41 9O7 H13 H13 H 0 1 N N N 88.592 117.340 461.321 0.757 2.431 2.663 H13 9O7 42 9O7 H14 H14 H 0 1 N N N 81.448 118.062 468.107 -6.268 -3.693 1.089 H14 9O7 43 # 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 9O7 "O4'" "C4'" SING N N 1 9O7 "O4'" "C1'" SING N N 2 9O7 "C4'" "C3'" SING N N 3 9O7 C2 N3 DOUB Y N 4 9O7 C2 N1 SING Y N 5 9O7 N3 C4 SING Y N 6 9O7 N1 C6 DOUB Y N 7 9O7 O1A PA DOUB N N 8 9O7 C4 C5 DOUB Y N 9 9O7 C4 N9 SING Y N 10 9O7 C6 N6 SING N N 11 9O7 C6 C5 SING Y N 12 9O7 O2A PA SING N N 13 9O7 "C1'" N9 SING N N 14 9O7 "C1'" "C2'" SING N N 15 9O7 C5 N7 SING Y N 16 9O7 N9 C8 SING Y N 17 9O7 "C3'" "O3'" SING N N 18 9O7 "C3'" "C2'" SING N N 19 9O7 C8 N7 DOUB Y N 20 9O7 PA "O3'" SING N N 21 9O7 PA O3A SING N N 22 9O7 "C2'" "O2'" SING N N 23 9O7 O3A PB SING N N 24 9O7 O2B PB DOUB N N 25 9O7 O2G PG DOUB N N 26 9O7 PB O1B SING N N 27 9O7 PB O3B SING N N 28 9O7 PG O3B SING N N 29 9O7 PG O3G SING N N 30 9O7 PG O1G SING N N 31 9O7 C2 H1 SING N N 32 9O7 N6 H2 SING N N 33 9O7 N6 H3 SING N N 34 9O7 C8 H4 SING N N 35 9O7 "C1'" H5 SING N N 36 9O7 O1B H6 SING N N 37 9O7 "C2'" H7 SING N N 38 9O7 "O2'" H8 SING N N 39 9O7 O2A H9 SING N N 40 9O7 "C3'" H10 SING N N 41 9O7 O3G H11 SING N N 42 9O7 "C4'" H12 SING N N 43 9O7 "C4'" H13 SING N N 44 9O7 O1G H14 SING N N 45 # 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 9O7 InChI InChI 1.03 "InChI=1S/C9H14N5O12P3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-23-9)24-28(19,20)26-29(21,22)25-27(16,17)18/h2-4,6,9,15H,1H2,(H,19,20)(H,21,22)(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1" 9O7 InChIKey InChI 1.03 AWDFERYZHFHVNT-AFEQZKEHSA-N 9O7 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]3O" 9O7 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3OC[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3O" 9O7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](CO3)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N" 9O7 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(CO3)OP(=O)(O)OP(=O)(O)OP(=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 9O7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] 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 9O7 "Create component" 2017-05-19 RCSB 9O7 "Initial release" 2017-12-06 RCSB #