data_4N2 # _chem_comp.id 4N2 _chem_comp.name beta-L-idopyranose _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "beta-L-idose; L-idose; idose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-21 _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 180.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4N2 _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 2NC6 _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 4N2 beta-L-idose PDB ? 2 4N2 L-idose PDB ? 3 4N2 idose 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 4N2 C1 C1 C 0 1 N N S -2.743 -0.583 -3.776 0.844 1.191 0.484 C1 4N2 1 4N2 C2 C2 C 0 1 N N R -2.468 -1.998 -4.390 1.737 0.042 0.008 C2 4N2 2 4N2 C3 C3 C 0 1 N N S -1.634 -1.855 -5.692 1.118 -1.290 0.445 C3 4N2 3 4N2 C4 C4 C 0 1 N N S -0.353 -1.005 -5.476 -0.304 -1.388 -0.114 C4 4N2 4 4N2 C5 C5 C 0 1 N N S -0.715 0.379 -4.862 -1.118 -0.184 0.367 C5 4N2 5 4N2 C6 C6 C 0 1 N N N 0.488 1.322 -4.613 -2.523 -0.243 -0.237 C6 4N2 6 4N2 O2 O2 O 0 1 N N N -1.763 -2.889 -3.458 1.839 0.075 -1.417 O2 4N2 7 4N2 O3 O3 O 0 1 N N N -2.436 -1.221 -6.731 1.076 -1.351 1.872 O3 4N2 8 4N2 O4 O4 O 0 1 N N N 0.560 -1.737 -4.600 -0.256 -1.392 -1.542 O4 4N2 9 4N2 O5 O5 O 0 1 N N N -1.502 0.187 -3.608 -0.472 1.022 -0.047 O5 4N2 10 4N2 O6 O6 O 0 1 N N N 1.516 0.710 -3.791 -3.318 0.814 0.303 O6 4N2 11 4N2 O1 O1 O 0 1 N Y N -3.294 -0.617 -2.437 1.385 2.433 0.032 O1 4N2 12 4N2 H1 H1 H 0 1 N N N -3.425 -0.041 -4.448 0.799 1.189 1.573 H1 4N2 13 4N2 H2 H2 H 0 1 N N N -3.437 -2.446 -4.653 2.729 0.145 0.447 H2 4N2 14 4N2 H3 H3 H 0 1 N N N -1.331 -2.860 -6.021 1.719 -2.114 0.062 H3 4N2 15 4N2 H4 H4 H 0 1 N N N 0.124 -0.838 -6.453 -0.771 -2.308 0.238 H4 4N2 16 4N2 H5 H5 H 0 1 N N N -1.370 0.885 -5.587 -1.188 -0.204 1.454 H5 4N2 17 4N2 H61 H62 H 0 1 N N N 0.929 1.595 -5.583 -2.458 -0.133 -1.319 H61 4N2 18 4N2 H62 H61 H 0 1 N N N 0.126 2.229 -4.107 -2.981 -1.202 0.004 H62 4N2 19 4N2 HO2 HO2 H 0 1 N Y N -2.271 -2.979 -2.660 2.218 0.894 -1.765 HO2 4N2 20 4N2 HO3 HO3 H 0 1 N Y N -3.225 -1.729 -6.876 1.944 -1.294 2.295 HO3 4N2 21 4N2 HO4 HO4 H 0 1 N Y N 1.347 -1.224 -4.462 0.249 -2.127 -1.917 HO4 4N2 22 4N2 HO6 HO6 H 0 1 N Y N 2.230 1.324 -3.667 -4.223 0.838 -0.036 HO6 4N2 23 4N2 HO1 H6 H 0 1 N Y N -3.435 0.271 -2.129 0.869 3.207 0.297 HO1 4N2 24 # # 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 4N2 O3 C3 SING N N 1 4N2 C3 C4 SING N N 2 4N2 C3 C2 SING N N 3 4N2 C4 C5 SING N N 4 4N2 C4 O4 SING N N 5 4N2 C5 C6 SING N N 6 4N2 C5 O5 SING N N 7 4N2 C6 O6 SING N N 8 4N2 C2 C1 SING N N 9 4N2 C2 O2 SING N N 10 4N2 C1 O5 SING N N 11 4N2 C1 O1 SING N N 12 4N2 C1 H1 SING N N 13 4N2 C2 H2 SING N N 14 4N2 C3 H3 SING N N 15 4N2 C4 H4 SING N N 16 4N2 C5 H5 SING N N 17 4N2 C6 H61 SING N N 18 4N2 C6 H62 SING N N 19 4N2 O2 HO2 SING N N 20 4N2 O3 HO3 SING N N 21 4N2 O4 HO4 SING N N 22 4N2 O6 HO6 SING N N 23 4N2 O1 HO1 SING N N 24 # # 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 4N2 SMILES ACDLabs 12.01 "C1(OC(C(C(C1O)O)O)CO)O" 4N2 InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1" 4N2 InChIKey InChI 1.03 WQZGKKKJIJFFOK-ZSNZIGRDSA-N 4N2 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" 4N2 SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" 4N2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O" 4N2 SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)O)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 4N2 "SYSTEMATIC NAME" ACDLabs 12.01 beta-L-idopyranose 4N2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol" 4N2 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LIdopb 4N2 "COMMON NAME" GMML 1.0 b-L-idopyranose 4N2 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Idop 4N2 "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Ido # # 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 4N2 "CARBOHYDRATE ISOMER" L PDB ? 4N2 "CARBOHYDRATE RING" pyranose PDB ? 4N2 "CARBOHYDRATE ANOMER" beta PDB ? 4N2 "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose 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 4N2 "Create component" 2016-03-21 RCSB 4N2 "Initial release" 2016-06-08 RCSB 4N2 "Modify synonyms" 2019-03-08 RCSB 4N2 "Other modification" 2019-08-12 RCSB 4N2 "Other modification" 2019-12-19 RCSB 4N2 "Other modification" 2020-07-03 RCSB 4N2 "Modify synonyms" 2020-07-17 RCSB 4N2 "Modify atom id" 2020-07-17 RCSB 4N2 "Modify component atom id" 2020-07-17 RCSB ##