data_6SX # _chem_comp.id 6SX _chem_comp.name "Purine riboside-3',5'-cyclic monophosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N4 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms cPuMP _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-16 _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 314.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SX _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 5KHI _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 6SX N1 N1 N 0 1 Y N N 11.845 2.329 55.028 -5.720 -0.814 -0.292 N1 6SX 1 6SX C2 C1 C 0 1 Y N N 12.639 1.867 56.032 -4.866 -1.621 0.310 C2 6SX 2 6SX C4 C2 C 0 1 Y N N 14.460 3.074 55.220 -3.158 -0.099 0.147 C4 6SX 3 6SX C5 C3 C 0 1 Y N N 13.614 3.591 54.124 -4.037 0.794 -0.500 C5 6SX 4 6SX C6 C4 C 0 1 Y N N 12.284 3.168 54.070 -5.356 0.387 -0.708 C6 6SX 5 6SX P P1 P 0 1 N N N 21.156 4.312 54.300 3.977 -0.213 -0.369 P 6SX 6 6SX O1P O1 O 0 1 N N N 22.537 3.765 54.344 5.088 -1.284 0.088 O1P 6SX 7 6SX O2P O2 O 0 1 N N N 20.625 5.037 53.117 4.358 0.387 -1.668 O2P 6SX 8 6SX "O3'" O3 O 0 1 N N N 20.105 3.100 54.520 2.521 -0.939 -0.496 "O3'" 6SX 9 6SX "C3'" C5 C 0 1 N N S 18.828 3.568 54.766 1.372 -0.092 -0.399 "C3'" 6SX 10 6SX "C4'" C6 C 0 1 N N R 18.824 4.459 55.978 1.480 0.627 0.973 "C4'" 6SX 11 6SX "C5'" C7 C 0 1 N N N 19.642 5.719 55.847 2.580 1.668 0.900 "C5'" 6SX 12 6SX "O5'" O4 O 0 1 N N N 20.960 5.273 55.557 3.828 0.947 0.757 "O5'" 6SX 13 6SX "C2'" C8 C 0 1 N N R 17.831 2.521 55.193 0.042 -0.837 -0.232 "C2'" 6SX 14 6SX "O2'" O5 O 0 1 N N N 18.435 1.547 56.044 0.263 -2.159 0.266 "O2'" 6SX 15 6SX "C1'" C9 C 0 1 N N R 16.820 3.376 55.921 -0.719 0.020 0.811 "C1'" 6SX 16 6SX "O4'" O6 O 0 1 N N N 17.429 4.629 56.180 0.157 1.112 1.186 "O4'" 6SX 17 6SX N9 N2 N 0 1 Y N N 15.653 3.616 55.044 -1.950 0.548 0.220 N9 6SX 18 6SX N7 N3 N 0 1 Y N N 14.398 4.400 53.382 -3.329 1.915 -0.780 N7 6SX 19 6SX C8 C10 C 0 1 Y N N 15.633 4.405 53.946 -2.106 1.772 -0.358 C8 6SX 20 6SX N3 N4 N 0 1 Y N N 13.935 2.223 56.137 -3.612 -1.284 0.530 N3 6SX 21 6SX H1 H1 H 0 1 N N N 12.219 1.196 56.766 -5.208 -2.594 0.633 H1 6SX 22 6SX H2 H2 H 0 1 N N N 11.626 3.504 53.282 -6.063 1.039 -1.199 H2 6SX 23 6SX H3 H3 H 0 1 N N N 22.980 3.957 53.526 5.977 -0.914 0.182 H3 6SX 24 6SX H4 H4 H 0 1 N N N 18.431 4.121 53.902 1.330 0.611 -1.230 H4 6SX 25 6SX H5 H5 H 0 1 N N N 19.235 3.881 56.819 1.731 -0.099 1.747 H5 6SX 26 6SX H6 H6 H 0 1 N N N 19.625 6.290 56.787 2.423 2.316 0.038 H6 6SX 27 6SX H7 H7 H 0 1 N N N 19.257 6.346 55.029 2.593 2.261 1.814 H7 6SX 28 6SX H8 H8 H 0 1 N N N 17.369 2.053 54.311 -0.503 -0.867 -1.176 H8 6SX 29 6SX H9 H9 H 0 1 N N N 17.786 0.901 56.297 -0.547 -2.673 0.389 H9 6SX 30 6SX H10 H10 H 0 1 N N N 16.507 2.880 56.852 -0.954 -0.585 1.687 H10 6SX 31 6SX H11 H11 H 0 1 N N N 16.480 4.961 53.571 -1.328 2.515 -0.454 H11 6SX 32 # # 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 6SX O2P P DOUB N N 1 6SX N7 C8 DOUB Y N 2 6SX N7 C5 SING Y N 3 6SX C8 N9 SING Y N 4 6SX C6 C5 DOUB Y N 5 6SX C6 N1 SING Y N 6 6SX C5 C4 SING Y N 7 6SX P O1P SING N N 8 6SX P "O3'" SING N N 9 6SX P "O5'" SING N N 10 6SX "O3'" "C3'" SING N N 11 6SX "C3'" "C2'" SING N N 12 6SX "C3'" "C4'" SING N N 13 6SX N1 C2 DOUB Y N 14 6SX N9 C4 SING Y N 15 6SX N9 "C1'" SING N N 16 6SX "C2'" "C1'" SING N N 17 6SX "C2'" "O2'" SING N N 18 6SX C4 N3 DOUB Y N 19 6SX "O5'" "C5'" SING N N 20 6SX "C5'" "C4'" SING N N 21 6SX "C1'" "O4'" SING N N 22 6SX "C4'" "O4'" SING N N 23 6SX C2 N3 SING Y N 24 6SX C2 H1 SING N N 25 6SX C6 H2 SING N N 26 6SX O1P H3 SING N N 27 6SX "C3'" H4 SING N N 28 6SX "C4'" H5 SING N N 29 6SX "C5'" H6 SING N N 30 6SX "C5'" H7 SING N N 31 6SX "C2'" H8 SING N N 32 6SX "O2'" H9 SING N N 33 6SX "C1'" H10 SING N N 34 6SX C8 H11 SING N N 35 # # 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 6SX InChI InChI 1.03 "InChI=1S/C10H11N4O6P/c15-7-8-6(2-18-21(16,17)20-8)19-10(7)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15H,2H2,(H,16,17)/t6-,7-,8-,10-/m1/s1" 6SX InChIKey InChI 1.03 AVSJXTVPIHQRPY-FDDDBJFASA-N 6SX SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4cncnc34" 6SX SMILES CACTVS 3.385 "O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4cncnc34" 6SX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O" 6SX SMILES "OpenEye OEToolkits" 2.0.5 "c1c2c(ncn1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O" # _pdbx_chem_comp_identifier.comp_id 6SX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2-oxidanyl-2-oxidanylidene-6-purin-9-yl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6SX "Create component" 2016-06-16 RCSB 6SX "Initial release" 2016-09-14 RCSB 6SX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6SX _pdbx_chem_comp_synonyms.name cPuMP _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##