data_OVE # _chem_comp.id OVE _chem_comp.name "2'-O-(sulfidophosphinato)adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N5 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ADENOSINE-2'-MONOPHOSPHOROTHIOATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-29 _chem_comp.pdbx_modified_date 2021-03-01 _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 363.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OVE _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 2YOZ _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 OVE O1P O1P O 0 1 N N N 36.673 5.010 71.023 -0.100 3.622 -0.969 O1P OVE 1 OVE P P P 0 1 N N N 37.755 3.954 70.901 0.339 2.500 0.099 P OVE 2 OVE S2P S2P S 0 1 N N N 37.011 2.344 71.764 1.788 3.309 1.419 S2P OVE 3 OVE O3P O3P O 0 1 N N N 37.805 3.599 69.464 -0.845 2.065 0.873 O3P OVE 4 OVE "O2'" O2* O 0 1 N N N 39.156 4.398 71.497 0.967 1.237 -0.677 O2* OVE 5 OVE "C2'" C2* C 0 1 N N R 39.344 4.484 72.867 1.356 0.032 -0.015 C2* OVE 6 OVE "C3'" C3* C 0 1 N N R 38.332 5.259 73.532 2.857 -0.268 -0.251 C3* OVE 7 OVE "O3'" O3* O 0 1 N N N 37.763 6.263 72.718 3.331 0.430 -1.405 O3* OVE 8 OVE "C1'" C1* C 0 1 N N R 40.600 5.262 73.146 0.673 -1.200 -0.662 C1* OVE 9 OVE "O4'" O4* O 0 1 N N N 40.413 5.853 74.389 1.565 -2.289 -0.338 O4* OVE 10 OVE "C4'" C4* C 0 1 N N R 39.054 5.963 74.595 2.905 -1.791 -0.484 C4* OVE 11 OVE "C5'" C5* C 0 1 N N N 38.668 5.344 75.910 3.820 -2.446 0.552 C5* OVE 12 OVE "O5'" O5* O 0 1 N N N 39.264 4.082 76.029 3.952 -3.839 0.258 O5* OVE 13 OVE N9 N9 N 0 1 Y N N 41.811 4.455 73.112 -0.650 -1.425 -0.074 N9 OVE 14 OVE C8 C8 C 0 1 Y N N 42.854 4.527 72.199 -0.942 -2.271 0.953 C8 OVE 15 OVE N7 N7 N 0 1 Y N N 43.789 3.605 72.546 -2.215 -2.222 1.221 N7 OVE 16 OVE C5 C5 C 0 1 Y N N 43.352 2.955 73.675 -2.818 -1.344 0.385 C5 OVE 17 OVE C6 C6 C 0 1 Y N N 43.917 1.945 74.435 -4.137 -0.892 0.210 C6 OVE 18 OVE N6 N6 N 0 1 N N N 45.200 1.396 74.065 -5.161 -1.370 1.008 N6 OVE 19 OVE C4 C4 C 0 1 Y N N 42.116 3.481 74.040 -1.820 -0.817 -0.452 C4 OVE 20 OVE N3 N3 N 0 1 Y N N 41.481 3.016 75.109 -2.155 0.084 -1.370 N3 OVE 21 OVE C2 C2 C 0 1 Y N N 42.033 2.010 75.866 -3.404 0.482 -1.495 C2 OVE 22 OVE N1 N1 N 0 1 Y N N 43.270 1.473 75.516 -4.378 0.006 -0.740 N1 OVE 23 OVE H1P H1P H 0 1 N N N 36.300 5.182 70.166 0.627 3.954 -1.513 H1P OVE 24 OVE H2P H2P H 0 1 N N N 36.834 1.551 70.749 1.136 4.339 1.989 H2P OVE 25 OVE "H2'" H2* H 0 1 N N N 39.423 3.485 73.321 1.133 0.086 1.050 H2* OVE 26 OVE "H3'" H3* H 0 1 N N N 37.557 4.606 73.961 3.443 0.005 0.626 H3* OVE 27 OVE "H1'" H1* H 0 1 N N N 40.685 6.047 72.380 0.598 -1.074 -1.742 H1* OVE 28 OVE HA HA H 0 1 N N N 37.105 6.737 73.213 4.266 0.278 -1.599 HA OVE 29 OVE "H4'" H4* H 0 1 N N N 38.750 7.020 74.600 3.271 -2.000 -1.490 H4* OVE 30 OVE "H5'1" H5*1 H 0 0 N N N 39.010 5.989 76.733 4.802 -1.974 0.521 H5*1 OVE 31 OVE "H5'2" H5*2 H 0 0 N N N 37.574 5.238 75.958 3.390 -2.324 1.546 H5*2 OVE 32 OVE "H5'" H5* H 0 1 N N N 39.019 3.693 76.860 4.519 -4.319 0.876 H5* OVE 33 OVE H2 H2 H 0 1 N N N 41.508 1.636 76.732 -3.643 1.215 -2.251 H2 OVE 34 OVE H8 H8 H 0 1 N N N 42.912 5.201 71.357 -0.224 -2.891 1.469 H8 OVE 35 OVE H61N H61N H 0 0 N N N 45.457 0.680 74.715 -4.973 -2.025 1.699 H61N OVE 36 OVE H62N H62N H 0 0 N N N 45.143 1.007 73.146 -6.068 -1.050 0.878 H62N OVE 37 # # 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 OVE O1P P SING N N 1 OVE P S2P SING N N 2 OVE P O3P DOUB N N 3 OVE P "O2'" SING N N 4 OVE "O2'" "C2'" SING N N 5 OVE "C2'" "C3'" SING N N 6 OVE "C2'" "C1'" SING N N 7 OVE "C3'" "O3'" SING N N 8 OVE "C3'" "C4'" SING N N 9 OVE "C1'" "O4'" SING N N 10 OVE "C1'" N9 SING N N 11 OVE "O4'" "C4'" SING N N 12 OVE "C4'" "C5'" SING N N 13 OVE "C5'" "O5'" SING N N 14 OVE N9 C8 SING Y N 15 OVE N9 C4 SING Y N 16 OVE C8 N7 DOUB Y N 17 OVE N7 C5 SING Y N 18 OVE C5 C6 DOUB Y N 19 OVE C5 C4 SING Y N 20 OVE C6 N6 SING N N 21 OVE C6 N1 SING Y N 22 OVE C4 N3 DOUB Y N 23 OVE N3 C2 SING Y N 24 OVE H2 C2 SING N N 25 OVE N1 C2 DOUB Y N 26 OVE O1P H1P SING N N 27 OVE S2P H2P SING N N 28 OVE "C2'" "H2'" SING N N 29 OVE "C3'" "H3'" SING N N 30 OVE "C1'" "H1'" SING N N 31 OVE "O3'" HA SING N N 32 OVE "C4'" "H4'" SING N N 33 OVE "C5'" "H5'1" SING N N 34 OVE "C5'" "H5'2" SING N N 35 OVE "O5'" "H5'" SING N N 36 OVE C8 H8 SING N N 37 OVE N6 H61N SING N N 38 OVE N6 H62N SING N N 39 # # 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 OVE SMILES ACDLabs 12.01 "[O-]P([S-])(=O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO" OVE InChI InChI 1.03 "InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(21-22(18,19)23)6(17)4(1-16)20-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/p-2/t4-,6-,7-,10-/m1/s1" OVE InChIKey InChI 1.03 KWODASVFOLWUKA-KQYNXXCUSA-L OVE SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(S)=O" OVE SMILES CACTVS 3.370 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(S)=O" OVE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)S)N" OVE SMILES "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)OP(=O)(O)S)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 OVE "SYSTEMATIC NAME" ACDLabs 12.01 "2'-O-(sulfidophosphinato)adenosine" OVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OVE "Create component" 2012-10-29 EBI OVE "Modify atom id" 2012-11-12 EBI OVE "Initial release" 2013-07-10 RCSB OVE "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OVE _pdbx_chem_comp_synonyms.name "ADENOSINE-2'-MONOPHOSPHOROTHIOATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##