data_S7P # _chem_comp.id S7P _chem_comp.name "1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H15 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrose; 1-C-(hydroxymethyl)-6-O-phosphono-D-altrose; 1-C-(hydroxymethyl)-6-O-phosphono-altrose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-28 _chem_comp.pdbx_modified_date 2020-07-17 _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 290.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S7P _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 4R75 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 S7P "1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrose" PDB ? 2 S7P "1-C-(hydroxymethyl)-6-O-phosphono-D-altrose" PDB ? 3 S7P "1-C-(hydroxymethyl)-6-O-phosphono-altrose" PDB ? # # 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 S7P O1 O1 O 0 1 N N N -16.119 -10.537 14.951 -2.642 -2.926 -1.050 O1 S7P 1 S7P C1 C1 C 0 1 N N N -15.644 -10.203 13.630 -3.231 -1.625 -1.108 C1 S7P 2 S7P C2 C2 C 0 1 N N R -14.126 -9.882 13.663 -2.876 -0.847 0.160 C2 S7P 3 S7P O2 O2 O 0 1 N N N -13.387 -10.970 14.028 -3.356 -1.546 1.310 O2 S7P 4 S7P O5 O5 O 0 1 N N N -13.754 -9.426 12.334 -1.451 -0.682 0.249 O5 S7P 5 S7P C5 C5 C 0 1 N N R -12.971 -8.211 12.423 -1.134 0.586 -0.366 C5 S7P 6 S7P C6 C6 C 0 1 N N R -11.890 -8.301 11.415 0.220 1.100 0.127 C6 S7P 7 S7P O6 O6 O 0 1 N N N -11.169 -7.098 11.374 0.493 2.370 -0.470 O6 S7P 8 S7P C7 C7 C 0 1 N N N -12.426 -8.608 9.917 1.316 0.107 -0.264 C7 S7P 9 S7P O7 O7 O 0 1 N N N -11.523 -8.072 8.994 2.562 0.527 0.295 O7 S7P 10 S7P P12 P12 P 0 1 N N N -10.799 -9.010 7.928 3.936 -0.285 0.085 P12 S7P 11 S7P O13 O13 O 0 1 N N N -10.007 -8.056 7.081 4.185 -0.467 -1.362 O13 S7P 12 S7P O14 O14 O 0 1 N N N -11.855 -9.758 7.151 5.153 0.541 0.740 O14 S7P 13 S7P O15 O15 O 0 1 N N N -9.882 -9.980 8.660 3.821 -1.726 0.795 O15 S7P 14 S7P C4 C4 C 0 1 N N S -12.539 -8.199 13.869 -2.278 1.516 0.113 C4 S7P 15 S7P O4 O4 O 0 1 N N N -12.189 -6.825 14.321 -2.470 2.600 -0.798 O4 S7P 16 S7P C3 C3 C 0 1 N N S -13.770 -8.689 14.520 -3.501 0.561 0.103 C3 S7P 17 S7P O3 O3 O 0 1 N N N -13.633 -9.007 15.894 -4.326 0.788 1.248 O3 S7P 18 S7P H1 H1 H 0 1 N N N -17.048 -10.731 14.914 -2.826 -3.477 -1.823 H1 S7P 19 S7P H2 H2 H 0 1 N N N -16.192 -9.324 13.260 -2.851 -1.093 -1.980 H2 S7P 20 S7P H3 H3 H 0 1 N N N -15.819 -11.055 12.956 -4.314 -1.721 -1.185 H3 S7P 21 S7P H4 H4 H 0 1 N N N -13.645 -11.251 14.898 -2.997 -2.438 1.406 H4 S7P 22 S7P H5 H5 H 0 1 N N N -13.601 -7.333 12.220 -1.140 0.498 -1.452 H5 S7P 23 S7P H6 H6 H 0 1 N N N -11.219 -9.127 11.692 0.196 1.206 1.211 H6 S7P 24 S7P H7 H7 H 0 1 N N N -10.843 -6.894 12.243 0.529 2.351 -1.436 H7 S7P 25 S7P H8 H8 H 0 1 N N N -13.415 -8.147 9.777 1.062 -0.882 0.116 H8 S7P 26 S7P H9 H9 H 0 1 N N N -12.504 -9.695 9.768 1.400 0.068 -1.350 H9 S7P 27 S7P H10 H10 H 0 1 N N N -11.831 -9.486 6.241 6.014 0.109 0.651 H10 S7P 28 S7P H11 H11 H 0 1 N N N -8.978 -9.792 8.437 3.658 -1.683 1.747 H11 S7P 29 S7P H12 H12 H 0 1 N N N -11.701 -8.893 14.030 -2.083 1.886 1.120 H12 S7P 30 S7P H13 H13 H 0 1 N N N -11.922 -6.849 15.232 -3.175 3.209 -0.541 H13 S7P 31 S7P H14 H14 H 0 1 N N N -14.558 -7.931 14.397 -4.076 0.686 -0.814 H14 S7P 32 S7P H15 H15 H 0 1 N N N -13.410 -8.222 16.380 -4.745 1.659 1.263 H15 S7P 33 # # 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 S7P O13 P12 DOUB N N 1 S7P O14 P12 SING N N 2 S7P P12 O15 SING N N 3 S7P P12 O7 SING N N 4 S7P O7 C7 SING N N 5 S7P C7 C6 SING N N 6 S7P O6 C6 SING N N 7 S7P C6 C5 SING N N 8 S7P O5 C5 SING N N 9 S7P O5 C2 SING N N 10 S7P C5 C4 SING N N 11 S7P C1 C2 SING N N 12 S7P C1 O1 SING N N 13 S7P C2 O2 SING N N 14 S7P C2 C3 SING N N 15 S7P C4 O4 SING N N 16 S7P C4 C3 SING N N 17 S7P C3 O3 SING N N 18 S7P O1 H1 SING N N 19 S7P C1 H2 SING N N 20 S7P C1 H3 SING N N 21 S7P O2 H4 SING N N 22 S7P C5 H5 SING N N 23 S7P C6 H6 SING N N 24 S7P O6 H7 SING N N 25 S7P C7 H8 SING N N 26 S7P C7 H9 SING N N 27 S7P O14 H10 SING N N 28 S7P O15 H11 SING N N 29 S7P C4 H12 SING N N 30 S7P O4 H13 SING N N 31 S7P C3 H14 SING N N 32 S7P O3 H15 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 S7P SMILES ACDLabs 12.01 "O=P(O)(O)OCC(O)C1OC(O)(CO)C(O)C1O" S7P InChI InChI 1.03 "InChI=1S/C7H15O10P/c8-2-7(12)6(11)4(10)5(17-7)3(9)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7-/m1/s1" S7P InChIKey InChI 1.03 RKCHIPUTSFLEHR-BNWJMWRWSA-N S7P SMILES_CANONICAL CACTVS 3.385 "OC[C@@]1(O)O[C@H]([C@H](O)CO[P](O)(O)=O)[C@@H](O)[C@@H]1O" S7P SMILES CACTVS 3.385 "OC[C]1(O)O[CH]([CH](O)CO[P](O)(O)=O)[CH](O)[CH]1O" S7P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O)OP(=O)(O)O" S7P SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C1C(C(C(O1)(CO)O)O)O)O)OP(=O)(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 S7P "SYSTEMATIC NAME" ACDLabs 12.01 "1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose" S7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2-[(2R,3S,4S,5R)-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support S7P "CARBOHYDRATE ISOMER" D PDB ? S7P "CARBOHYDRATE RING" pyranose PDB ? S7P "CARBOHYDRATE ANOMER" beta PDB ? S7P "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S7P "Create component" 2014-08-28 RCSB S7P "Initial release" 2015-08-12 RCSB S7P "Modify atom id" 2020-05-04 RCSB S7P "Other modification" 2020-07-03 RCSB S7P "Modify synonyms" 2020-07-17 RCSB S7P "Modify linking type" 2020-07-17 RCSB S7P "Modify component atom id" 2020-07-17 RCSB ##