data_8HS # _chem_comp.id 8HS _chem_comp.name "[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-08 _chem_comp.pdbx_modified_date 2018-08-17 _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 271.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HS _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 5UQ9 _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 8HS C14 C1 C 0 1 N N N 192.964 -11.636 225.707 2.944 2.823 -0.445 C14 8HS 1 8HS C12 C2 C 0 1 N N N 191.480 -11.865 226.016 2.647 1.455 0.172 C12 8HS 2 8HS C13 C3 C 0 1 N N N 190.790 -12.252 224.706 3.407 1.311 1.493 C13 8HS 3 8HS C02 C4 C 0 1 N N N 188.574 -10.552 227.177 1.782 -1.579 -0.205 C02 8HS 4 8HS C03 C5 C 0 1 N N R 190.087 -10.874 227.551 1.877 -0.345 -1.066 C03 8HS 5 8HS C04 C6 C 0 1 N N R 190.354 -12.386 227.862 0.720 0.635 -0.746 C04 8HS 6 8HS C05 C7 C 0 1 N N N 189.137 -13.226 227.768 -0.563 -0.124 -0.406 C05 8HS 7 8HS N16 N1 N 0 1 N N N 188.205 -10.309 225.770 0.805 -2.481 -0.427 N16 8HS 8 8HS O01 O1 O 0 1 N N N 187.758 -10.484 228.015 2.584 -1.760 0.686 O01 8HS 9 8HS O06 O2 O 0 1 N N N 189.400 -14.499 228.368 -1.636 0.804 -0.237 O06 8HS 10 8HS O08 O3 O 0 1 N N N 191.443 -15.980 227.941 -3.749 -0.510 -1.085 O08 8HS 11 8HS O09 O4 O 0 1 N N N 190.119 -15.207 226.031 -3.120 -0.470 1.359 O09 8HS 12 8HS O10 O5 O 0 1 N N N 189.194 -16.906 227.536 -4.047 1.659 0.370 O10 8HS 13 8HS O11 O6 O 0 1 N N N 191.344 -12.826 226.909 1.235 1.330 0.415 O11 8HS 14 8HS O15 O7 O 0 1 N N N 190.840 -10.560 226.611 3.053 0.419 -0.732 O15 8HS 15 8HS O17 O8 O 0 1 N N N 186.859 -10.012 225.418 0.649 -3.583 0.448 O17 8HS 16 8HS P07 P1 P 0 1 N N N 190.051 -15.667 227.449 -3.138 0.353 0.128 P07 8HS 17 8HS H1 H1 H 0 1 N N N 193.492 -11.355 226.630 2.416 2.915 -1.395 H1 8HS 18 8HS H2 H2 H 0 1 N N N 193.401 -12.561 225.302 2.610 3.608 0.233 H2 8HS 19 8HS H3 H3 H 0 1 N N N 193.064 -10.828 224.967 4.016 2.920 -0.615 H3 8HS 20 8HS H4 H4 H 0 1 N N N 189.720 -12.424 224.892 3.082 2.088 2.185 H4 8HS 21 8HS H5 H5 H 0 1 N N N 190.909 -11.439 223.975 3.203 0.331 1.924 H5 8HS 22 8HS H6 H6 H 0 1 N N N 191.246 -13.171 224.309 4.476 1.413 1.309 H6 8HS 23 8HS H7 H7 H 0 1 N N N 190.318 -10.309 228.466 1.875 -0.612 -2.122 H7 8HS 24 8HS H8 H8 H 0 1 N N N 190.763 -12.457 228.880 0.555 1.326 -1.573 H8 8HS 25 8HS H9 H9 H 0 1 N N N 188.308 -12.734 228.297 -0.803 -0.813 -1.217 H9 8HS 26 8HS H10 H10 H 0 1 N N N 188.866 -13.366 226.711 -0.420 -0.686 0.517 H10 8HS 27 8HS H11 H11 H 0 1 N N N 188.906 -10.353 225.058 0.209 -2.375 -1.185 H11 8HS 28 8HS H12 H12 H 0 1 N N N 192.069 -15.818 227.245 -3.791 -0.033 -1.925 H12 8HS 29 8HS H13 H13 H 0 1 N N N 188.877 -17.134 226.670 -4.967 1.462 0.595 H13 8HS 30 8HS H14 H14 H 0 1 N N N 186.322 -10.000 226.201 -0.077 -4.175 0.208 H14 8HS 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 8HS C13 C12 SING N N 1 8HS O17 N16 SING N N 2 8HS C14 C12 SING N N 3 8HS N16 C02 SING N N 4 8HS C12 O15 SING N N 5 8HS C12 O11 SING N N 6 8HS O09 P07 DOUB N N 7 8HS O15 C03 SING N N 8 8HS O11 C04 SING N N 9 8HS C02 C03 SING N N 10 8HS C02 O01 DOUB N N 11 8HS P07 O10 SING N N 12 8HS P07 O08 SING N N 13 8HS P07 O06 SING N N 14 8HS C03 C04 SING N N 15 8HS C05 C04 SING N N 16 8HS C05 O06 SING N N 17 8HS C14 H1 SING N N 18 8HS C14 H2 SING N N 19 8HS C14 H3 SING N N 20 8HS C13 H4 SING N N 21 8HS C13 H5 SING N N 22 8HS C13 H6 SING N N 23 8HS C03 H7 SING N N 24 8HS C04 H8 SING N N 25 8HS C05 H9 SING N N 26 8HS C05 H10 SING N N 27 8HS N16 H11 SING N N 28 8HS O08 H12 SING N N 29 8HS O10 H13 SING N N 30 8HS O17 H14 SING N N 31 # 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 8HS SMILES ACDLabs 12.01 "CC1(OC(C(=O)NO)C(COP(O)(=O)O)O1)C" 8HS InChI InChI 1.03 "InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1" 8HS InChIKey InChI 1.03 DVFAQEVWJBLFDS-RFZPGFLSSA-N 8HS SMILES_CANONICAL CACTVS 3.385 "CC1(C)O[C@H](CO[P](O)(O)=O)[C@@H](O1)C(=O)NO" 8HS SMILES CACTVS 3.385 "CC1(C)O[CH](CO[P](O)(O)=O)[CH](O1)C(=O)NO" 8HS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(O[C@@H]([C@@H](O1)C(=O)NO)COP(=O)(O)O)C" 8HS SMILES "OpenEye OEToolkits" 2.0.6 "CC1(OC(C(O1)C(=O)NO)COP(=O)(O)O)C" # 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 8HS "SYSTEMATIC NAME" ACDLabs 12.01 "[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate" 8HS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(4~{R},5~{R})-2,2-dimethyl-5-(oxidanylcarbamoyl)-1,3-dioxolan-4-yl]methyl dihydrogen 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 8HS "Create component" 2017-02-08 RCSB 8HS "Initial release" 2018-08-22 RCSB #