data_ZPF # _chem_comp.id ZPF _chem_comp.name "N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-06 _chem_comp.pdbx_modified_date 2017-06-09 _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 233.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZPF _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 5JQ1 _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 ZPF C4 C1 C 0 1 N N R 2.162 8.763 38.154 0.132 1.226 0.707 C4 ZPF 1 ZPF C7 C2 C 0 1 N N N 1.442 10.981 40.001 -1.538 -0.846 1.338 C7 ZPF 2 ZPF C6 C3 C 0 1 N N S 2.905 10.878 39.426 -1.885 -0.077 0.042 C6 ZPF 3 ZPF C9 C4 C 0 1 N N N 4.015 11.495 40.312 -3.386 -0.065 -0.255 C9 ZPF 4 ZPF C8 C5 C 0 1 N N S 1.507 11.228 37.678 0.120 -1.076 -0.257 C8 ZPF 5 ZPF O1 O1 O 0 1 N N N 0.579 10.164 34.535 3.116 -0.617 -1.465 O1 ZPF 6 ZPF C2 C6 C 0 1 N N N -0.094 9.524 35.307 3.255 -0.460 -0.271 C2 ZPF 7 ZPF C1 C7 C 0 1 N N N -1.461 8.949 34.962 4.588 -0.737 0.376 C1 ZPF 8 ZPF N N1 N 0 1 N N N 0.361 9.286 36.593 2.218 -0.038 0.479 N ZPF 9 ZPF C3 C8 C 0 1 N N R 1.651 9.761 37.081 0.922 0.231 -0.150 C3 ZPF 10 ZPF O6 O2 O 0 1 N N N 2.534 7.556 37.564 0.764 2.507 0.656 O6 ZPF 11 ZPF C5 C9 C 0 1 N N R 3.306 9.398 39.018 -1.297 1.338 0.166 C5 ZPF 12 ZPF O5 O3 O 0 1 N N N 4.442 9.369 38.157 -1.276 1.963 -1.119 O5 ZPF 13 ZPF O4 O4 O 0 1 N N N 3.836 12.873 40.422 -3.878 -1.407 -0.274 O4 ZPF 14 ZPF O3 O5 O 0 1 N N N 2.759 11.605 38.207 -1.106 -0.777 -0.960 O3 ZPF 15 ZPF O2 O6 O 0 1 N N N 0.653 11.209 38.813 -0.272 -1.474 1.070 O2 ZPF 16 ZPF H2 H1 H 0 1 N N N 1.321 8.576 38.838 0.104 0.876 1.739 H2 ZPF 17 ZPF H9 H2 H 0 1 N N N 1.350 11.820 40.706 -1.436 -0.153 2.174 H9 ZPF 18 ZPF H10 H3 H 0 1 N N N 1.145 10.048 40.502 -2.306 -1.589 1.555 H10 ZPF 19 ZPF H11 H4 H 0 1 N N N 3.973 11.043 41.314 -3.905 0.502 0.518 H11 ZPF 20 ZPF H12 H5 H 0 1 N N N 4.996 11.292 39.858 -3.561 0.399 -1.226 H12 ZPF 21 ZPF H4 H6 H 0 1 N N N 1.153 11.917 36.897 0.685 -1.863 -0.758 H4 ZPF 22 ZPF H5 H7 H 0 1 N N N -1.718 9.210 33.925 5.298 -1.066 -0.383 H5 ZPF 23 ZPF H7 H8 H 0 1 N N N -1.436 7.855 35.070 4.958 0.172 0.850 H7 ZPF 24 ZPF H6 H9 H 0 1 N N N -2.217 9.367 35.643 4.472 -1.518 1.128 H6 ZPF 25 ZPF H8 H10 H 0 1 N N N -0.222 8.764 37.216 2.329 0.087 1.434 H8 ZPF 26 ZPF H1 H11 H 0 1 N N N 2.377 9.794 36.255 1.078 0.649 -1.144 H1 ZPF 27 ZPF H15 H12 H 0 1 N N N 2.844 6.958 38.234 0.315 3.188 1.175 H15 ZPF 28 ZPF H3 H13 H 0 1 N N N 3.465 8.797 39.925 -1.904 1.928 0.853 H3 ZPF 29 ZPF H14 H14 H 0 1 N N N 5.191 9.741 38.608 -0.902 2.855 -1.116 H14 ZPF 30 ZPF H13 H15 H 0 1 N N N 4.522 13.239 40.967 -4.825 -1.476 -0.457 H13 ZPF 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 ZPF O1 C2 DOUB N N 1 ZPF C1 C2 SING N N 2 ZPF C2 N SING N N 3 ZPF N C3 SING N N 4 ZPF C3 C8 SING N N 5 ZPF C3 C4 SING N N 6 ZPF O6 C4 SING N N 7 ZPF C8 O3 SING N N 8 ZPF C8 O2 SING N N 9 ZPF C4 C5 SING N N 10 ZPF O5 C5 SING N N 11 ZPF O3 C6 SING N N 12 ZPF O2 C7 SING N N 13 ZPF C5 C6 SING N N 14 ZPF C6 C7 SING N N 15 ZPF C6 C9 SING N N 16 ZPF C9 O4 SING N N 17 ZPF C4 H2 SING N N 18 ZPF C7 H9 SING N N 19 ZPF C7 H10 SING N N 20 ZPF C9 H11 SING N N 21 ZPF C9 H12 SING N N 22 ZPF C8 H4 SING N N 23 ZPF C1 H5 SING N N 24 ZPF C1 H7 SING N N 25 ZPF C1 H6 SING N N 26 ZPF N H8 SING N N 27 ZPF C3 H1 SING N N 28 ZPF O6 H15 SING N N 29 ZPF C5 H3 SING N N 30 ZPF O5 H14 SING N N 31 ZPF O4 H13 SING N N 32 # 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 ZPF SMILES ACDLabs 12.01 "C2(C(C1(COC(O1)C2NC(=O)C)CO)O)O" ZPF InChI InChI 1.03 "InChI=1S/C9H15NO6/c1-4(12)10-5-6(13)7(14)9(2-11)3-15-8(5)16-9/h5-8,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7-,8+,9+/m1/s1" ZPF InChIKey InChI 1.03 HXIYAFJXGOVJDG-HXLXBVJFSA-N ZPF SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CO)CO[C@H]1O2" ZPF SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[C]2(CO)CO[CH]1O2" ZPF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)N[C@@H]1[C@H]([C@H]([C@@]2(CO[C@H]1O2)CO)O)O" ZPF SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)NC1C(C(C2(COC1O2)CO)O)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 ZPF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (non-preferred name)" ZPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(1~{S},2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-7,8-dioxabicyclo[3.2.1]octan-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZPF "Create component" 2016-05-06 RCSB ZPF "Initial release" 2017-06-14 RCSB #