data_UPT # _chem_comp.id UPT _chem_comp.name "1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N2 O7 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-20 _chem_comp.pdbx_modified_date 2015-01-09 _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 322.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UPT _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 4R09 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 UPT S S S 0 1 N N N 16.878 -12.730 44.282 -4.148 -1.336 -0.804 S UPT 1 UPT P P P 0 1 N N R 15.903 -11.083 44.222 -2.686 -1.103 0.328 P UPT 2 UPT O O O 0 1 N N N 15.110 -10.807 45.588 -2.629 0.422 0.897 O UPT 3 UPT O5 O5 O 0 1 N N N 16.897 -9.891 43.818 -2.724 -2.166 1.537 O5 UPT 4 UPT O6 O6 O 0 1 N N N 14.621 -11.216 43.321 -1.284 -1.213 -0.501 O6 UPT 5 UPT C1 C1 C 0 1 N N R 13.386 -11.055 44.010 -0.401 -0.390 0.299 C1 UPT 6 UPT C2 C2 C 0 1 N N R 13.743 -10.476 45.361 -1.244 0.782 0.858 C2 UPT 7 UPT C3 C3 C 0 1 N N R 12.773 -11.104 46.346 -1.020 1.887 -0.201 C3 UPT 8 UPT C4 C4 C 0 1 N N N 11.675 -10.127 46.797 -1.236 3.272 0.412 C4 UPT 9 UPT O2 O2 O 0 1 N N N 11.089 -9.348 45.713 -1.138 4.265 -0.611 O2 UPT 10 UPT O1 O1 O 0 1 N N N 12.180 -12.243 45.683 0.361 1.710 -0.584 O1 UPT 11 UPT C C C 0 1 N N R 12.697 -12.370 44.336 0.600 0.294 -0.656 C UPT 12 UPT N N N 0 1 N N N 11.574 -12.733 43.460 1.972 -0.001 -0.235 N UPT 13 UPT C8 C8 C 0 1 N N N 11.533 -13.985 42.791 2.772 -0.729 -1.035 C8 UPT 14 UPT O4 O4 O 0 1 N N N 12.483 -14.771 42.884 2.347 -1.134 -2.100 O4 UPT 15 UPT N1 N1 N 0 1 N N N 10.486 -14.346 42.041 4.036 -1.015 -0.673 N1 UPT 16 UPT C7 C7 C 0 1 N N N 9.433 -13.534 41.938 4.523 -0.573 0.504 C7 UPT 17 UPT O3 O3 O 0 1 N N N 8.470 -13.850 41.210 5.667 -0.831 0.832 O3 UPT 18 UPT C5 C5 C 0 1 N N N 9.409 -12.326 42.616 3.691 0.194 1.356 C5 UPT 19 UPT C6 C6 C 0 1 N N N 10.509 -11.952 43.384 2.429 0.471 0.965 C6 UPT 20 UPT H2 H2 H 0 1 N N N 12.700 -10.385 43.472 0.099 -0.961 1.082 H2 UPT 21 UPT H3 H3 H 0 1 N N N 13.600 -9.385 45.346 -0.890 1.089 1.842 H3 UPT 22 UPT H4 H4 H 0 1 N N N 13.332 -11.437 47.233 -1.680 1.739 -1.056 H4 UPT 23 UPT H5 H5 H 0 1 N N N 12.112 -9.429 47.527 -2.225 3.317 0.868 H5 UPT 24 UPT H6 H6 H 0 1 N N N 10.873 -10.707 47.278 -0.477 3.456 1.171 H6 UPT 25 UPT H7 H7 H 0 1 N N N 10.422 -8.769 46.063 -1.265 5.170 -0.294 H7 UPT 26 UPT H8 H8 H 0 1 N N N 13.449 -13.173 44.308 0.439 -0.057 -1.675 H8 UPT 27 UPT H9 H9 H 0 1 N N N 10.493 -15.222 41.559 4.600 -1.541 -1.262 H9 UPT 28 UPT H10 H10 H 0 1 N N N 8.546 -11.681 42.550 4.063 0.556 2.303 H10 UPT 29 UPT H11 H11 H 0 1 N N N 10.492 -11.016 43.922 1.780 1.055 1.602 H11 UPT 30 UPT H1 H1 H 0 1 N N N 17.772 -10.238 43.689 -3.513 -2.102 2.092 H1 UPT 31 # 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 UPT O3 C7 DOUB N N 1 UPT C7 N1 SING N N 2 UPT C7 C5 SING N N 3 UPT N1 C8 SING N N 4 UPT C5 C6 DOUB N N 5 UPT C8 O4 DOUB N N 6 UPT C8 N SING N N 7 UPT O6 C1 SING N N 8 UPT O6 P SING N N 9 UPT C6 N SING N N 10 UPT N C SING N N 11 UPT O5 P SING N N 12 UPT C1 C SING N N 13 UPT C1 C2 SING N N 14 UPT P S DOUB N N 15 UPT P O SING N N 16 UPT C O1 SING N N 17 UPT C2 O SING N N 18 UPT C2 C3 SING N N 19 UPT O1 C3 SING N N 20 UPT O2 C4 SING N N 21 UPT C3 C4 SING N N 22 UPT C1 H2 SING N N 23 UPT C2 H3 SING N N 24 UPT C3 H4 SING N N 25 UPT C4 H5 SING N N 26 UPT C4 H6 SING N N 27 UPT O2 H7 SING N N 28 UPT C H8 SING N N 29 UPT N1 H9 SING N N 30 UPT C5 H10 SING N N 31 UPT C6 H11 SING N N 32 UPT O5 H1 SING N N 33 # 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 UPT SMILES ACDLabs 12.01 "S=P1(OC2C(OC(C2O1)CO)N3C=CC(=O)NC3=O)O" UPT InChI InChI 1.03 "InChI=1S/C9H11N2O7PS/c12-3-4-6-7(18-19(15,20)17-6)8(16-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,20)(H,10,13,14)/t4-,6-,7-,8-,19-/m1/s1" UPT InChIKey InChI 1.03 OIDQHQCLWHMGIL-VQAIERIMSA-N UPT SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@@H]2O[P@](O)(=S)O[C@H]12)N3C=CC(=O)NC3=O" UPT SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH]2O[P](O)(=S)O[CH]12)N3C=CC(=O)NC3=O" UPT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)O[P@@](=S)(O3)O" UPT SMILES "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=O)NC1=O)C2C3C(C(O2)CO)OP(=S)(O3)O" # 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 UPT "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione" UPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(2R,3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UPT "Create component" 2014-10-20 PDBJ UPT "Initial release" 2015-01-14 RCSB #