data_ABE # _chem_comp.id ABE _chem_comp.name alpha-D-Abequopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;alpha-D-Abequose; 3,6-dideoxy-alpha-D-xylo-hexopyranose; 3,6-dideoxy-alpha-D-gulopyranose; 3,6-dideoxy-alpha-D-galactopyranose; 3-deoxy-alpha-D-fucopyranose; D-Abequose; Abequose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 148.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ABE _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 1MFA _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 ABE alpha-D-Abequose PDB ? 2 ABE "3,6-dideoxy-alpha-D-xylo-hexopyranose" PDB ? 3 ABE "3,6-dideoxy-alpha-D-gulopyranose" PDB ? 4 ABE "3,6-dideoxy-alpha-D-galactopyranose" PDB ? 5 ABE 3-deoxy-alpha-D-fucopyranose PDB ? 6 ABE D-Abequose PDB ? 7 ABE Abequose 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 ABE C1 C1 C 0 1 N N S 13.727 -9.324 60.732 0.906 -0.545 -0.884 C1 ABE 1 ABE C2 C2 C 0 1 N N R 14.894 -8.388 60.961 -0.552 -0.352 -1.305 C2 ABE 2 ABE C3 C3 C 0 1 N N N 14.386 -7.023 61.420 -1.146 0.824 -0.522 C3 ABE 3 ABE C4 C4 C 0 1 N N R 13.388 -6.513 60.376 -0.926 0.577 0.974 C4 ABE 4 ABE C5 C5 C 0 1 N N R 12.217 -7.492 60.277 0.560 0.315 1.222 C5 ABE 5 ABE C6 C6 C 0 1 N N N 11.194 -7.030 59.224 0.795 0.102 2.719 C6 ABE 6 ABE O1 O1 O 0 1 N Y N 13.177 -9.668 62.031 1.636 0.655 -1.143 O1 ABE 7 ABE O2 O2 O 0 1 N N N 15.716 -8.973 61.951 -0.613 -0.076 -2.706 O2 ABE 8 ABE O4 O4 O 0 1 N N N 14.026 -6.378 59.100 -1.691 -0.556 1.388 O4 ABE 9 ABE O5 O5 O 0 1 N N N 12.736 -8.770 59.890 0.971 -0.848 0.507 O5 ABE 10 ABE H1 H1 H 0 1 N N N 14.090 -10.234 60.201 1.342 -1.365 -1.454 H1 ABE 11 ABE H2 H2 H 0 1 N N N 15.472 -8.234 60.020 -1.118 -1.257 -1.087 H2 ABE 12 ABE H31 H31 H 0 1 N N N 13.958 -7.045 62.449 -0.650 1.748 -0.818 H31 ABE 13 ABE H32 H32 H 0 1 N N N 15.211 -6.299 61.616 -2.214 0.898 -0.728 H32 ABE 14 ABE H4 H4 H 0 1 N N N 13.010 -5.511 60.687 -1.240 1.455 1.538 H4 ABE 15 ABE H5 H5 H 0 1 N N N 11.702 -7.545 61.264 1.141 1.173 0.883 H5 ABE 16 ABE H61 H61 H 0 1 N N N 10.340 -7.743 59.151 1.855 -0.081 2.898 H61 ABE 17 ABE H62 H62 H 0 1 N N N 10.843 -5.990 59.421 0.484 0.992 3.266 H62 ABE 18 ABE H63 H63 H 0 1 N N N 11.673 -6.862 58.231 0.215 -0.755 3.060 H63 ABE 19 ABE HO1 HO1 H 0 1 N Y N 12.444 -10.255 61.887 2.549 0.491 -0.869 HO1 ABE 20 ABE HO2 HO2 H 0 1 N Y N 16.448 -8.385 62.094 -0.223 -0.837 -3.158 HO2 ABE 21 ABE HO4 HO4 H 0 1 N Y N 13.407 -6.061 58.452 -2.618 -0.349 1.208 HO4 ABE 22 # # 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 ABE C1 C2 SING N N 1 ABE C1 O1 SING N N 2 ABE C1 O5 SING N N 3 ABE C1 H1 SING N N 4 ABE C2 C3 SING N N 5 ABE C2 O2 SING N N 6 ABE C2 H2 SING N N 7 ABE C3 C4 SING N N 8 ABE C3 H31 SING N N 9 ABE C3 H32 SING N N 10 ABE C4 C5 SING N N 11 ABE C4 O4 SING N N 12 ABE C4 H4 SING N N 13 ABE C5 C6 SING N N 14 ABE C5 O5 SING N N 15 ABE C5 H5 SING N N 16 ABE C6 H61 SING N N 17 ABE C6 H62 SING N N 18 ABE C6 H63 SING N N 19 ABE O1 HO1 SING N N 20 ABE O2 HO2 SING N N 21 ABE O4 HO4 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 ABE SMILES ACDLabs 10.04 "OC1C(OC(O)C(O)C1)C" ABE SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O" ABE SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)C[CH]1O" ABE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@@H](C[C@H]([C@H](O1)O)O)O" ABE SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(CC(C(O1)O)O)O" ABE InChI InChI 1.03 "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1" ABE InChIKey InChI 1.03 KYPWIZMAJMNPMJ-KAZBKCHUSA-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 ABE "SYSTEMATIC NAME" ACDLabs 10.04 "3,6-dideoxy-alpha-D-xylo-hexopyranose" ABE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,5R,6R)-6-methyloxane-2,3,5-triol" ABE "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DAbea ABE "COMMON NAME" GMML 1.0 a-D-Abequopyranose ABE "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-3-deoxy-Fucp ABE "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Abe # # 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 ABE "CARBOHYDRATE ISOMER" D PDB ? ABE "CARBOHYDRATE RING" pyranose PDB ? ABE "CARBOHYDRATE ANOMER" alpha PDB ? ABE "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 ABE "Create component" 1999-07-08 RCSB ABE "Modify descriptor" 2011-06-04 RCSB ABE "Other modification" 2019-08-12 RCSB ABE "Other modification" 2019-12-19 RCSB ABE "Other modification" 2020-07-03 RCSB ABE "Modify name" 2020-07-17 RCSB ABE "Modify synonyms" 2020-07-17 RCSB ##