data_SHD # _chem_comp.id SHD _chem_comp.name alpha-D-altropyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-D-altrose; D-altrose; altrose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-17 _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 SHD _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 ? _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 SHD alpha-D-altrose PDB ? 2 SHD D-altrose PDB ? 3 SHD 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 SHD C1 C1 C 0 1 N N S -0.028 -11.856 60.160 -0.890 1.461 0.084 C1 SHD 1 SHD C2 C2 C 0 1 N N S -0.185 -13.290 59.627 -1.812 0.357 -0.441 C2 SHD 2 SHD C3 C3 C 0 1 N N R -0.579 -14.346 60.557 -1.290 -1.002 0.034 C3 SHD 3 SHD C4 C4 C 0 1 N N S -1.523 -13.829 61.718 0.155 -1.178 -0.441 C4 SHD 4 SHD C5 C5 C 0 1 N N R -1.261 -12.362 62.139 1.001 -0.015 0.084 C5 SHD 5 SHD C6 C6 C 0 1 N N N -0.004 -12.174 62.972 2.434 -0.150 -0.436 C6 SHD 6 SHD O2 O1 O 0 1 N N N 0.970 -14.035 59.957 -1.829 0.389 -1.870 O2 SHD 7 SHD O3 O2 O 0 1 N N N -1.485 -15.129 59.908 -1.334 -1.058 1.462 O3 SHD 8 SHD O4 O3 O 0 1 N N N -2.819 -14.219 62.162 0.676 -2.411 0.058 O4 SHD 9 SHD O5 O4 O 0 1 N N N -1.130 -11.516 60.982 0.444 1.221 -0.369 O5 SHD 10 SHD O6 O5 O 0 1 N N N -0.340 -11.498 64.192 3.250 0.868 0.146 O6 SHD 11 SHD H1 H11 H 0 1 N N N 0.897 -11.791 60.752 -1.231 2.427 -0.287 H1 SHD 12 SHD O1 O6 O 0 1 N Y N 0.027 -10.950 59.055 -0.914 1.462 1.513 O1 SHD 13 SHD H2 H2 H 0 1 N N N -0.690 -13.043 58.681 -2.821 0.514 -0.060 H2 SHD 14 SHD H4 H4 H 0 1 N N N -1.130 -14.772 62.125 0.182 -1.184 -1.531 H4 SHD 15 SHD H5 H5 H 0 1 N N N -2.132 -12.088 62.752 1.007 -0.033 1.174 H5 SHD 16 SHD H61 H16 H 0 1 N N N 0.433 -13.156 63.204 2.827 -1.130 -0.167 H61 SHD 17 SHD H62 H26 H 0 1 N N N 0.726 -11.575 62.408 2.438 -0.043 -1.521 H62 SHD 18 SHD HO3 HO3 H 0 1 N Y N -2.217 -15.311 60.485 -2.220 -0.948 1.833 HO3 SHD 19 SHD HO4 HO4 H 0 1 N Y N -2.817 -14.306 63.108 0.184 -3.192 -0.231 HO4 SHD 20 SHD HO6 HO6 H 0 1 N Y N -0.414 -12.132 64.896 4.174 0.842 -0.139 HO6 SHD 21 SHD H3 H111 H 0 1 N N N 0.359 -14.795 60.916 -1.910 -1.797 -0.382 H3 SHD 22 SHD HO2 H12 H 0 1 N Y N 1.475 -14.202 59.170 -2.144 1.224 -2.241 HO2 SHD 23 SHD HO1 H121 H 0 1 N Y N 0.039 -10.057 59.378 -0.352 2.138 1.915 HO1 SHD 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 SHD C1 C2 SING N N 1 SHD C1 O5 SING N N 2 SHD C1 H1 SING N N 3 SHD C1 O1 SING N N 4 SHD C2 C3 SING N N 5 SHD C2 O2 SING N N 6 SHD C2 H2 SING N N 7 SHD C3 C4 SING N N 8 SHD C3 O3 SING N N 9 SHD C3 H3 SING N N 10 SHD C4 C5 SING N N 11 SHD C4 O4 SING N N 12 SHD C4 H4 SING N N 13 SHD C5 C6 SING N N 14 SHD C5 O5 SING N N 15 SHD C5 H5 SING N N 16 SHD C6 O6 SING N N 17 SHD C6 H61 SING N N 18 SHD C6 H62 SING N N 19 SHD O2 HO2 SING N N 20 SHD O3 HO3 SING N N 21 SHD O4 HO4 SING N N 22 SHD O6 HO6 SING N N 23 SHD 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 SHD SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO" SHD SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" SHD SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" SHD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O" SHD SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O" SHD 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+/m1/s1" SHD InChIKey InChI 1.03 WQZGKKKJIJFFOK-TVIMKVIFSA-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 SHD "SYSTEMATIC NAME" ACDLabs 10.04 alpha-D-altropyranose SHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol" SHD "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DAltpa SHD "COMMON NAME" GMML 1.0 a-D-altropyranose SHD "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Altp SHD "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Alt # # 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 SHD "CARBOHYDRATE ISOMER" D PDB ? SHD "CARBOHYDRATE RING" pyranose PDB ? SHD "CARBOHYDRATE ANOMER" alpha PDB ? SHD "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 SHD "Create component" 2009-01-17 RCSB SHD "Modify descriptor" 2011-06-04 RCSB SHD "Other modification" 2019-08-12 RCSB SHD "Other modification" 2019-12-19 RCSB SHD "Other modification" 2020-07-03 RCSB SHD "Modify synonyms" 2020-07-17 RCSB SHD "Modify atom id" 2020-07-17 RCSB SHD "Modify component atom id" 2020-07-17 RCSB ##