data_LX1 # _chem_comp.id LX1 _chem_comp.name "L-XYLULOSE 5-PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-08-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 216.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LX1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 LX1 O8 O8 O 0 1 N N N 40.638 5.045 13.019 0.926 0.282 -4.004 O8 LX1 1 LX1 P P P 0 1 N N N 40.606 5.354 11.521 -0.079 0.054 -2.768 P LX1 2 LX1 O6 O6 O 0 1 N N N 41.333 4.372 10.666 -1.262 0.929 -2.928 O6 LX1 3 LX1 O7 O7 O 0 1 N N N 39.164 5.578 11.074 -0.551 -1.485 -2.737 O7 LX1 4 LX1 O5 O5 O 0 1 N N N 41.371 6.777 11.279 0.671 0.413 -1.391 O5 LX1 5 LX1 C5 C5 C 0 1 N N N 40.927 7.999 11.823 -0.268 0.191 -0.337 C5 LX1 6 LX1 C4 C4 C 0 1 N N S 41.642 8.383 13.135 0.385 0.516 1.006 C4 LX1 7 LX1 O4 O4 O 0 1 N N N 41.066 9.608 13.625 1.523 -0.326 1.198 O4 LX1 8 LX1 C3 C3 C 0 1 N N S 43.151 8.416 12.900 -0.620 0.279 2.134 C3 LX1 9 LX1 O3 O3 O 0 1 N N N 43.480 9.383 11.876 -1.034 -1.088 2.123 O3 LX1 10 LX1 C2 C2 C 0 1 N N R 43.858 8.778 14.234 0.033 0.603 3.478 C2 LX1 11 LX1 O2 O2 O 0 1 N N N 43.985 10.206 14.318 1.171 -0.239 3.670 O2 LX1 12 LX1 C1 C1 C 0 1 N N N 45.216 8.117 14.293 -0.972 0.366 4.606 C1 LX1 13 LX1 HO8 HO8 H 0 1 N N N 40.174 5.670 13.563 0.438 0.056 -4.808 HO8 LX1 14 LX1 HO7 HO7 H 0 1 N N N 39.144 5.769 10.143 0.247 -2.019 -2.633 HO7 LX1 15 LX1 H51 1H5 H 0 1 N N N 41.011 8.819 11.072 -0.584 -0.851 -0.345 H51 LX1 16 LX1 H52 2H5 H 0 1 N N N 39.821 7.990 11.963 -1.136 0.834 -0.484 H52 LX1 17 LX1 H4 H4 H 0 1 N N N 41.491 7.626 13.940 0.701 1.559 1.014 H4 LX1 18 LX1 HO4 HO4 H 0 1 N N N 41.506 9.844 14.432 1.201 -1.238 1.184 HO4 LX1 19 LX1 H3 H3 H 0 1 N N N 43.498 7.414 12.553 -1.488 0.922 1.987 H3 LX1 20 LX1 HO3 HO3 H 0 1 N N N 44.418 9.403 11.729 -0.238 -1.622 2.255 HO3 LX1 21 LX1 H2 H2 H 0 1 N N N 43.255 8.410 15.097 0.349 1.647 3.486 H2 LX1 22 LX1 HO2 HO2 H 0 1 N N N 44.417 10.427 15.134 0.849 -1.151 3.656 HO2 LX1 23 LX1 H11 1H1 H 0 1 N N N 45.723 8.377 15.251 -0.506 0.598 5.563 H11 LX1 24 LX1 H12 2H1 H 0 1 N N N 45.151 7.014 14.139 -1.840 1.010 4.459 H12 LX1 25 LX1 H13 3H1 H 0 1 N N N 45.842 8.368 13.405 -1.288 -0.676 4.598 H13 LX1 26 # 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 LX1 O8 P SING N N 1 LX1 O8 HO8 SING N N 2 LX1 P O6 DOUB N N 3 LX1 P O7 SING N N 4 LX1 P O5 SING N N 5 LX1 O7 HO7 SING N N 6 LX1 O5 C5 SING N N 7 LX1 C5 C4 SING N N 8 LX1 C5 H51 SING N N 9 LX1 C5 H52 SING N N 10 LX1 C4 O4 SING N N 11 LX1 C4 C3 SING N N 12 LX1 C4 H4 SING N N 13 LX1 O4 HO4 SING N N 14 LX1 C3 O3 SING N N 15 LX1 C3 C2 SING N N 16 LX1 C3 H3 SING N N 17 LX1 O3 HO3 SING N N 18 LX1 C2 O2 SING N N 19 LX1 C2 C1 SING N N 20 LX1 C2 H2 SING N N 21 LX1 O2 HO2 SING N N 22 LX1 C1 H11 SING N N 23 LX1 C1 H12 SING N N 24 LX1 C1 H13 SING N N 25 # 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 LX1 SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)C" LX1 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O" LX1 SMILES CACTVS 3.341 "C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" LX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O" LX1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(COP(=O)(O)O)O)O)O" LX1 InChI InChI 1.03 "InChI=1S/C5H13O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+/m1/s1" LX1 InChIKey InChI 1.03 YPXGTKHZRCDZTL-WISUUJSJSA-N # 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 LX1 "SYSTEMATIC NAME" ACDLabs 10.04 5-deoxy-1-O-phosphono-D-xylitol LX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4R)-2,3,4-trihydroxypentyl] 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 LX1 "Create component" 2003-08-19 RCSB LX1 "Modify descriptor" 2011-06-04 RCSB #