data_STP # _chem_comp.id STP _chem_comp.name ;2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N5 O11 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 507.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code STP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 9ICA _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 STP PG PG P 0 1 N N N 74.011 35.887 53.500 2.107 6.110 -2.438 PG STP 1 STP O1G O1G O 0 1 N N N 74.860 35.247 52.473 0.715 5.886 -1.925 O1G STP 2 STP O2G O2G O 0 1 N N N 74.674 36.524 54.672 3.252 6.191 -1.301 O2G STP 3 STP O3G O3G O 0 1 N N N 72.916 34.844 53.994 2.314 7.470 -3.286 O3G STP 4 STP PB PB P 0 1 N N N 72.897 37.222 51.225 2.092 4.419 -4.858 PB STP 5 STP O1B O1B O 0 1 N N N 72.876 38.695 51.096 0.699 3.863 -4.838 O1B STP 6 STP O2B O2B O 0 1 N N N 73.962 36.468 50.509 2.306 5.683 -5.843 O2B STP 7 STP O3B O3B O 0 1 N N N 73.044 36.928 52.756 2.640 4.957 -3.437 O3B STP 8 STP PA PA P 0 1 N N N 70.635 35.330 50.295 3.769 1.990 -4.649 PA STP 9 STP S1A S1A S 0 1 N N N 71.288 34.096 50.802 5.135 1.035 -5.646 S1A STP 10 STP O2A O2A O 0 1 N N N 69.166 35.445 50.529 4.213 2.444 -3.155 O2A STP 11 STP O3A O3A O 0 1 N N N 71.367 36.638 50.915 3.261 3.391 -5.284 O3A STP 12 STP "O5'" O5* O 0 1 N N N 70.930 35.496 48.730 2.393 1.188 -4.339 "O5'" STP 13 STP "C5'" C5* C 0 1 N N N ? ? ? 2.420 0.051 -3.493 "C5'" STP 14 STP "C4'" C4* C 0 1 N N N ? ? ? 1.519 0.303 -2.298 "C4'" STP 15 STP "O4'" O4* O 0 1 N N N ? ? ? 2.017 1.423 -1.547 "O4'" STP 16 STP "C3'" C3* C 0 1 N N N ? ? ? 1.465 -0.865 -1.325 "C3'" STP 17 STP "O3'" O3* O 0 1 N N N ? ? ? 0.501 -1.829 -1.694 "O3'" STP 18 STP "C2'" C2* C 0 1 N N N ? ? ? 1.083 -0.170 -0.038 "C2'" STP 19 STP "C1'" C1* C 0 1 N N N ? ? ? 1.873 1.125 -0.144 "C1'" STP 20 STP N9 N9 N 0 1 Y N N ? ? ? 1.257 2.259 0.534 N9 STP 21 STP C8 C8 C 0 1 Y N N ? ? ? 0.318 3.108 0.004 C8 STP 22 STP N7 N7 N 0 1 Y N N ? ? ? -0.051 4.040 0.858 N7 STP 23 STP C5 C5 C 0 1 Y N N ? ? ? 0.680 3.788 1.992 C5 STP 24 STP C6 C6 C 0 1 Y N N ? ? ? 0.736 4.418 3.231 C6 STP 25 STP N6 N6 N 0 1 N N N ? ? ? -0.061 5.544 3.500 N6 STP 26 STP N1 N1 N 0 1 Y N N ? ? ? 1.572 3.932 4.180 N1 STP 27 STP C2 C2 C 0 1 Y N N ? ? ? 2.315 2.844 3.862 C2 STP 28 STP N3 N3 N 0 1 Y N N ? ? ? 2.348 2.150 2.703 N3 STP 29 STP C4 C4 C 0 1 Y N N ? ? ? 1.499 2.685 1.812 C4 STP 30 STP HOG2 2HOG H 0 0 N N N 75.595 36.660 54.481 3.104 6.762 -0.517 HOG2 STP 31 STP HOG3 3HOG H 0 0 N N N 73.066 34.636 54.909 1.967 8.313 -2.923 HOG3 STP 32 STP HOB2 2HOB H 0 0 N N N 73.689 36.307 49.613 1.673 6.432 -5.798 HOB2 STP 33 STP HOA2 2HOA H 0 0 N N N 68.995 35.469 51.463 4.286 1.759 -2.457 HOA2 STP 34 STP "H5'1" 1H5* H 0 0 N N N ? ? ? 2.073 -0.818 -4.059 "H5'1" STP 35 STP "H5'2" 2H5* H 0 0 N N N ? ? ? 3.450 -0.121 -3.168 "H5'2" STP 36 STP "H4'" H4* H 0 1 N N N ? ? ? 0.517 0.560 -2.662 "H4'" STP 37 STP "H3'" H3* H 0 1 N N N ? ? ? 2.442 -1.350 -1.222 "H3'" STP 38 STP "HO3'" *HO3 H 0 0 N N N ? ? ? -0.371 -1.402 -1.641 "HO3'" STP 39 STP "H2'1" 1H2* H 0 0 N N N ? ? ? 0.002 0.014 -0.002 "H2'1" STP 40 STP "H2'2" 2H2* H 0 0 N N N ? ? ? 1.337 -0.751 0.854 "H2'2" STP 41 STP "H1'" H1* H 0 1 N N N ? ? ? 2.876 1.023 0.284 "H1'" STP 42 STP H8 H8 H 0 1 N N N ? ? ? -0.055 2.995 -1.005 H8 STP 43 STP HN61 1HN6 H 0 0 N N N ? ? ? -0.929 5.428 3.988 HN61 STP 44 STP HN62 2HN6 H 0 0 N N N ? ? ? 0.201 6.434 3.121 HN62 STP 45 STP H2 H2 H 0 1 N N N ? ? ? 2.973 2.482 4.644 H2 STP 46 # 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 STP PG O1G DOUB N N 1 STP PG O2G SING N N 2 STP PG O3G SING N N 3 STP PG O3B SING N N 4 STP O2G HOG2 SING N N 5 STP O3G HOG3 SING N N 6 STP PB O1B DOUB N N 7 STP PB O2B SING N N 8 STP PB O3B SING N N 9 STP PB O3A SING N N 10 STP O2B HOB2 SING N N 11 STP PA S1A DOUB N N 12 STP PA O2A SING N N 13 STP PA O3A SING N N 14 STP PA "O5'" SING N N 15 STP O2A HOA2 SING N N 16 STP "O5'" "C5'" SING N N 17 STP "C5'" "C4'" SING N N 18 STP "C5'" "H5'1" SING N N 19 STP "C5'" "H5'2" SING N N 20 STP "C4'" "O4'" SING N N 21 STP "C4'" "C3'" SING N N 22 STP "C4'" "H4'" SING N N 23 STP "O4'" "C1'" SING N N 24 STP "C3'" "O3'" SING N N 25 STP "C3'" "C2'" SING N N 26 STP "C3'" "H3'" SING N N 27 STP "O3'" "HO3'" SING N N 28 STP "C2'" "C1'" SING N N 29 STP "C2'" "H2'1" SING N N 30 STP "C2'" "H2'2" SING N N 31 STP "C1'" N9 SING N N 32 STP "C1'" "H1'" SING N N 33 STP N9 C8 SING Y N 34 STP N9 C4 SING Y N 35 STP C8 N7 DOUB Y N 36 STP C8 H8 SING N N 37 STP N7 C5 SING Y N 38 STP C5 C6 SING Y N 39 STP C5 C4 DOUB Y N 40 STP C6 N6 SING N N 41 STP C6 N1 DOUB Y N 42 STP N6 HN61 SING N N 43 STP N6 HN62 SING N N 44 STP N1 C2 SING Y N 45 STP C2 N3 DOUB Y N 46 STP C2 H2 SING N N 47 STP N3 C4 SING Y N 48 # 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 STP SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OP(=S)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O" STP SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)C3CC(O)C(CO[P@@](O)(=S)O[P@@](O)(=O)O[P](O)(O)=O)O3" STP SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)C3CC(O)C(CO[P](O)(=S)O[P](O)(=O)O[P](O)(O)=O)O3" STP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3C[C@H]([C@@H](O3)CO[P@](=S)(O)O[P@](=O)(O)OP(=O)(O)O)O)N" STP SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O)N" STP InChI InChI 1.03 "InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5?,6?,7?,29-/m1/s1" STP InChIKey InChI 1.03 CCPIKNHZOWQALM-XZPDCLKESA-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 STP "SYSTEMATIC NAME" ACDLabs 10.04 "9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl]pentofuranosyl}-9H-purin-6-amine" STP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphinothioyl] 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 STP "Create component" 1999-07-08 EBI STP "Modify descriptor" 2011-06-04 RCSB #