data_3LR # _chem_comp.id 3LR _chem_comp.name "3,6-dideoxy-L-arabino-hexonic acid" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-deoxy-L-rhamnonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 164.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3LR _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 3CXO _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 3LR O1A O1A O 0 1 N N N 15.970 26.359 86.701 -2.829 -0.775 -1.301 O1A 3LR 1 3LR C1 C1 C 0 1 N N N 16.097 25.273 86.093 -2.521 -0.028 -0.229 C1 3LR 2 3LR O1B O1B O 0 1 N N N 15.164 24.524 85.723 -3.278 0.836 0.145 O1B 3LR 3 3LR C2 C2 C 0 1 N N R 17.548 24.851 85.783 -1.229 -0.268 0.510 C2 3LR 4 3LR O2 O2 O 0 1 N N N 17.588 23.529 85.196 -1.182 0.564 1.671 O2 3LR 5 3LR C3 C3 C 0 1 N N N 18.369 24.912 87.076 -0.049 0.067 -0.405 C3 3LR 6 3LR C4 C4 C 0 1 N N R 19.666 24.112 87.010 1.261 -0.294 0.299 C4 3LR 7 3LR O4 O4 O 0 1 N N N 20.763 25.020 86.893 1.323 -1.708 0.493 O4 3LR 8 3LR C5 C5 C 0 1 N N S 19.880 23.219 88.244 2.443 0.155 -0.563 C5 3LR 9 3LR C6 C6 C 0 1 N N N 20.071 23.933 89.593 3.753 -0.205 0.141 C6 3LR 10 3LR O5 O5 O 0 1 N N N 21.002 22.393 87.995 2.381 1.569 -0.758 O5 3LR 11 3LR HO1A HO1A H 0 0 N Y N 15.048 26.536 86.844 -3.669 -0.584 -1.741 HO1A 3LR 12 3LR H2 H2 H 0 1 N N N 17.983 25.543 85.047 -1.170 -1.314 0.809 H2 3LR 13 3LR HO2 HO2 H 0 1 N N N 17.597 23.603 84.249 -1.230 1.510 1.479 HO2 3LR 14 3LR H3 H3 H 0 1 N N N 18.625 25.964 87.271 -0.133 -0.503 -1.331 H3 3LR 15 3LR H3A H3A H 0 1 N N N 17.754 24.471 87.874 -0.057 1.133 -0.634 H3A 3LR 16 3LR H4 H4 H 0 1 N N N 19.601 23.448 86.135 1.304 0.209 1.265 H4 3LR 17 3LR HO4 HO4 H 0 1 N N N 20.911 25.222 85.977 1.289 -2.220 -0.326 HO4 3LR 18 3LR H5 H5 H 0 1 N N N 18.940 22.662 88.366 2.400 -0.347 -1.529 H5 3LR 19 3LR H6 H6 H 0 1 N N N 20.117 23.187 90.400 3.800 -1.284 0.290 H6 3LR 20 3LR H6A H6A H 0 1 N N N 21.008 24.509 89.573 4.595 0.114 -0.472 H6A 3LR 21 3LR H6B H6B H 0 1 N N N 19.225 24.613 89.770 3.796 0.297 1.107 H6B 3LR 22 3LR HO5 HO5 H 0 1 N N N 21.059 22.208 87.065 2.414 2.081 0.062 HO5 3LR 23 # # 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 3LR C1 O1A SING N N 1 3LR O1A HO1A SING N N 2 3LR O1B C1 DOUB N N 3 3LR C2 C1 SING N N 4 3LR O2 C2 SING N N 5 3LR C2 C3 SING N N 6 3LR C2 H2 SING N N 7 3LR O2 HO2 SING N N 8 3LR C4 C3 SING N N 9 3LR C3 H3 SING N N 10 3LR C3 H3A SING N N 11 3LR O4 C4 SING N N 12 3LR C4 C5 SING N N 13 3LR C4 H4 SING N N 14 3LR O4 HO4 SING N N 15 3LR O5 C5 SING N N 16 3LR C5 C6 SING N N 17 3LR C5 H5 SING N N 18 3LR C6 H6 SING N N 19 3LR C6 H6A SING N N 20 3LR C6 H6B SING N N 21 3LR O5 HO5 SING N N 22 # # 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 3LR SMILES ACDLabs 10.04 "O=C(O)C(O)CC(O)C(O)C" 3LR SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)[C@H](O)C[C@@H](O)C(O)=O" 3LR SMILES CACTVS 3.341 "C[CH](O)[CH](O)C[CH](O)C(O)=O" 3LR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@@H](C[C@H](C(=O)O)O)O)O" 3LR SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(CC(C(=O)O)O)O)O" 3LR InChI InChI 1.03 "InChI=1S/C6H12O5/c1-3(7)4(8)2-5(9)6(10)11/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4+,5+/m0/s1" 3LR InChIKey InChI 1.03 RJZYGPZBSUBNEJ-VPENINKCSA-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 3LR "SYSTEMATIC NAME" ACDLabs 10.04 "3,6-dideoxy-L-arabino-hexonic acid" 3LR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4R,5S)-2,4,5-trihydroxyhexanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3LR "Create component" 2008-05-01 RCSB 3LR "Modify descriptor" 2011-06-04 RCSB 3LR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3LR _pdbx_chem_comp_synonyms.name "3-deoxy-L-rhamnonic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##