data_2GL # _chem_comp.id 2GL _chem_comp.name "4-O-acetyl-2,6-dideoxy-beta-D-galactopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE; 4-O-acetyl-2,6-dideoxy-beta-D-galactose; 4-O-acetyl-2,6-dideoxy-D-galactose; 4-O-acetyl-2,6-dideoxy-galactose ; _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 190.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2GL _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 1EKH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 2GL "4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE" PDB ? 2 2GL "4-O-acetyl-2,6-dideoxy-beta-D-galactose" PDB ? 3 2GL "4-O-acetyl-2,6-dideoxy-D-galactose" PDB ? 4 2GL "4-O-acetyl-2,6-dideoxy-galactose" 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 2GL O5 O5 O 0 1 N N N -8.083 3.360 0.935 1.797 0.951 0.222 O5 2GL 1 2GL C1 C1 C 0 1 N N R -7.694 3.647 -0.417 2.371 -0.355 0.135 C1 2GL 2 2GL C2 C2 C 0 1 N N N -8.977 3.938 -1.115 1.260 -1.405 0.212 C2 2GL 3 2GL C3 C3 C 0 1 N N R -9.686 5.120 -0.474 0.253 -1.156 -0.914 C3 2GL 4 2GL O3 O3 O 0 1 N N N -11.006 5.147 -1.115 -0.826 -2.086 -0.806 O3 2GL 5 2GL C4 C4 C 0 1 N N R -9.830 4.916 1.050 -0.288 0.272 -0.794 C4 2GL 6 2GL O4 O4 O 0 1 N N N -10.765 3.818 1.366 -1.002 0.416 0.462 O4 2GL 7 2GL CME CME C 0 1 N N N -12.329 2.580 2.456 -3.122 0.265 1.718 CME 2GL 8 2GL CO4 CO4 C 0 1 N N N -11.702 3.938 2.290 -2.315 0.138 0.452 CO4 2GL 9 2GL OC4 OC4 O 0 1 N N N -11.866 4.869 3.058 -2.850 -0.214 -0.573 OC4 2GL 10 2GL C5 C5 C 0 1 N N R -8.401 4.608 1.539 0.883 1.258 -0.832 C5 2GL 11 2GL O1 O1 O 0 1 N Y N -7.138 2.497 -1.066 3.285 -0.547 1.217 O1 2GL 12 2GL C6 C6 C 0 1 N N N -8.325 4.501 3.052 0.356 2.683 -0.652 C6 2GL 13 2GL HO1 HO1 H 0 1 N Y N -6.893 2.723 -1.956 4.016 0.086 1.231 HO1 2GL 14 2GL H1 H1 H 0 1 N N N -7.015 4.511 -0.469 2.902 -0.456 -0.812 H1 2GL 15 2GL H2 H21 H 0 1 N N N -8.769 4.171 -2.170 1.692 -2.400 0.101 H2 2GL 16 2GL H22 H22 H 0 1 N N N -9.628 3.053 -1.057 0.756 -1.331 1.175 H22 2GL 17 2GL H3 H3 H 0 1 N N N -9.132 6.049 -0.676 0.746 -1.280 -1.879 H3 2GL 18 2GL HO3 HO3 H 0 1 N Y N -11.515 5.868 -0.763 -0.554 -3.012 -0.867 HO3 2GL 19 2GL H4 H4 H 0 1 N N N -10.177 5.853 1.510 -0.965 0.477 -1.623 H4 2GL 20 2GL HM41 HM41 H 0 0 N N N -12.946 2.569 3.366 -3.523 1.276 1.794 HM41 2GL 21 2GL HM42 HM42 H 0 0 N N N -12.960 2.358 1.583 -3.944 -0.451 1.698 HM42 2GL 22 2GL HM43 HM43 H 0 0 N N N -11.539 1.819 2.540 -2.484 0.061 2.578 HM43 2GL 23 2GL H5 H5 H 0 1 N N N -7.720 5.398 1.191 1.394 1.178 -1.792 H5 2GL 24 2GL H61 H61 H 0 1 N N N -7.290 4.281 3.353 -0.154 2.763 0.308 H61 2GL 25 2GL H62 H62 H 0 1 N N N -8.644 5.452 3.503 1.190 3.385 -0.679 H62 2GL 26 2GL H63 H63 H 0 1 N N N -8.986 3.692 3.396 -0.342 2.917 -1.456 H63 2GL 27 # # 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 2GL O5 C1 SING N N 1 2GL O1 HO1 SING N N 2 2GL C1 C2 SING N N 3 2GL C1 O1 SING N N 4 2GL C1 H1 SING N N 5 2GL C2 C3 SING N N 6 2GL C2 H2 SING N N 7 2GL C2 H22 SING N N 8 2GL C3 O3 SING N N 9 2GL C3 C4 SING N N 10 2GL C3 H3 SING N N 11 2GL O3 HO3 SING N N 12 2GL C4 O4 SING N N 13 2GL C4 C5 SING N N 14 2GL C4 H4 SING N N 15 2GL O4 CO4 SING N N 16 2GL CME CO4 SING N N 17 2GL CME HM41 SING N N 18 2GL CME HM42 SING N N 19 2GL CME HM43 SING N N 20 2GL CO4 OC4 DOUB N N 21 2GL C5 O5 SING N N 22 2GL C5 C6 SING N N 23 2GL C5 H5 SING N N 24 2GL C6 H61 SING N N 25 2GL C6 H62 SING N N 26 2GL C6 H63 SING N N 27 # # 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 2GL SMILES ACDLabs 12.01 "O=C(OC1C(OC(O)CC1O)C)C" 2GL InChI InChI 1.03 "InChI=1S/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7-,8+/m1/s1" 2GL InChIKey InChI 1.03 VJCDYXNEQSTOMG-JBBNEOJLSA-N 2GL SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1OC(C)=O" 2GL SMILES CACTVS 3.385 "C[CH]1O[CH](O)C[CH](O)[CH]1OC(C)=O" 2GL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O)O)OC(=O)C" 2GL SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(CC(O1)O)O)OC(=O)C" # # 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 2GL "SYSTEMATIC NAME" ACDLabs 12.01 "4-O-acetyl-2,6-dideoxy-beta-D-lyxo-hexopyranose" 2GL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4R,6R)-2-methyl-4,6-bis(oxidanyl)oxan-3-yl] ethanoate" # # 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 2GL "CARBOHYDRATE ISOMER" D PDB ? 2GL "CARBOHYDRATE RING" pyranose PDB ? 2GL "CARBOHYDRATE ANOMER" beta PDB ? 2GL "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 2GL "Create component" 1999-07-08 PDBJ 2GL "Modify descriptor" 2011-06-04 RCSB 2GL "Other modification" 2013-07-25 RCSB 2GL "Other modification" 2020-07-03 RCSB 2GL "Modify name" 2020-07-17 RCSB 2GL "Modify synonyms" 2020-07-17 RCSB 2GL "Modify linking type" 2020-07-17 RCSB 2GL "Modify atom id" 2020-07-17 RCSB 2GL "Modify component atom id" 2020-07-17 RCSB 2GL "Modify leaving atom flag" 2020-07-17 RCSB ##