data_KG1 # _chem_comp.id KG1 _chem_comp.name "propadienyl 6-deoxy-alpha-L-galactopyranoside" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H14 O5" _chem_comp.mon_nstd_parent_comp_id FUC _chem_comp.pdbx_synonyms ;propargyl-fucoside; propadienyl 6-deoxy-alpha-L-galactoside; propadienyl 6-deoxy-L-galactoside; propadienyl 6-deoxy-galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-04 _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 202.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KG1 _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 6F5W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KG1 propargyl-fucoside PDB ? 2 KG1 "propadienyl 6-deoxy-alpha-L-galactoside" PDB ? 3 KG1 "propadienyl 6-deoxy-L-galactoside" PDB ? 4 KG1 "propadienyl 6-deoxy-galactoside" 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 KG1 O4 O4 O 0 1 N N N 25.325 -38.009 48.868 -2.836 -0.807 0.177 O4 KG1 1 KG1 C4 C4 C 0 1 N N S 25.043 -39.327 48.384 -1.728 -0.661 -0.714 C4 KG1 2 KG1 C5 C5 C 0 1 N N S 23.688 -39.409 47.650 -0.555 -1.508 -0.215 C5 KG1 3 KG1 C6 C6 C 0 1 N N N 23.587 -38.451 46.481 -0.992 -2.970 -0.106 C6 KG1 4 KG1 O5 O5 O 0 1 N N N 22.630 -39.110 48.562 -0.141 -1.037 1.069 O5 KG1 5 KG1 C3 C3 C 0 1 N N R 25.035 -40.268 49.581 -1.301 0.809 -0.763 C3 KG1 6 KG1 O3 O3 O 0 1 N N N 26.188 -40.006 50.363 -2.412 1.617 -1.158 O3 KG1 7 KG1 C2 C2 C 0 1 N N S 23.827 -39.965 50.455 -0.825 1.238 0.628 C2 KG1 8 KG1 O2 O2 O 0 1 N N N 23.795 -40.913 51.497 -0.356 2.587 0.577 O2 KG1 9 KG1 C1 C1 C 0 1 N N R 22.537 -40.020 49.653 0.314 0.317 1.075 C1 KG1 10 KG1 O1 O1 O 0 1 N N N 22.345 -41.354 49.200 1.417 0.454 0.178 O1 KG1 11 KG1 CM CM C 0 1 N N N 21.114 -41.704 48.528 2.549 -0.218 0.490 CM KG1 12 KG1 C7 C7 C 0 1 N N N 20.891 -42.924 48.313 3.595 -0.135 -0.290 C7 KG1 13 KG1 C8 C8 C 0 1 N N N 20.713 -44.151 48.056 4.640 -0.052 -1.070 C8 KG1 14 KG1 HO4 H1 H 0 1 N Y N 26.165 -38.007 49.311 -3.159 -1.715 0.257 HO4 KG1 15 KG1 H4 H2 H 0 1 N N N 25.834 -39.648 47.690 -2.017 -0.990 -1.712 H4 KG1 16 KG1 H5 H3 H 0 1 N N N 23.568 -40.434 47.270 0.276 -1.428 -0.916 H5 KG1 17 KG1 H61 H4 H 0 1 N N N 22.602 -38.558 46.003 -1.308 -3.329 -1.085 H61 KG1 18 KG1 H62 H5 H 0 1 N N N 23.709 -37.419 46.841 -0.156 -3.574 0.250 H62 KG1 19 KG1 H63 H6 H 0 1 N N N 24.377 -38.680 45.750 -1.822 -3.050 0.596 H63 KG1 20 KG1 H3 H7 H 0 1 N N N 25.004 -41.313 49.240 -0.490 0.930 -1.481 H3 KG1 21 KG1 HO3 H8 H 0 1 N Y N 26.199 -40.586 51.116 -2.213 2.562 -1.210 HO3 KG1 22 KG1 H2 H9 H 0 1 N N N 23.939 -38.952 50.869 -1.652 1.166 1.334 H2 KG1 23 KG1 HO2 H10 H 0 1 N Y N 23.047 -40.743 52.057 -0.038 2.925 1.426 HO2 KG1 24 KG1 H1 H11 H 0 1 N N N 21.705 -39.727 50.311 0.628 0.591 2.082 H1 KG1 25 KG1 H12 H12 H 0 1 N N N 20.410 -40.945 48.221 2.589 -0.823 1.384 H12 KG1 26 KG1 H14 H14 H 0 1 N N N 20.198 -44.782 48.765 4.768 -0.757 -1.879 H14 KG1 27 KG1 H13 H13 H 0 1 N N N 21.076 -44.566 47.127 5.377 0.721 -0.906 H13 KG1 28 # # 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 KG1 C6 C5 SING N N 1 KG1 C5 C4 SING N N 2 KG1 C5 O5 SING N N 3 KG1 C8 C7 DOUB N N 4 KG1 C7 CM DOUB N N 5 KG1 C4 O4 SING N N 6 KG1 C4 C3 SING N N 7 KG1 CM O1 SING N N 8 KG1 O5 C1 SING N N 9 KG1 O1 C1 SING N N 10 KG1 C3 O3 SING N N 11 KG1 C3 C2 SING N N 12 KG1 C1 C2 SING N N 13 KG1 C2 O2 SING N N 14 KG1 O4 HO4 SING N N 15 KG1 C4 H4 SING N N 16 KG1 C5 H5 SING N N 17 KG1 C6 H61 SING N N 18 KG1 C6 H62 SING N N 19 KG1 C6 H63 SING N N 20 KG1 C3 H3 SING N N 21 KG1 O3 HO3 SING N N 22 KG1 C2 H2 SING N N 23 KG1 O2 HO2 SING N N 24 KG1 C1 H1 SING N N 25 KG1 CM H12 SING N N 26 KG1 C8 H14 SING N N 27 KG1 C8 H13 SING N N 28 # # 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 KG1 InChI InChI 1.03 "InChI=1S/C9H14O5/c1-3-4-13-9-8(12)7(11)6(10)5(2)14-9/h4-12H,1H2,2H3/t5-,6+,7+,8-,9+/m0/s1" KG1 InChIKey InChI 1.03 ZGNQHYGPHWSZCN-JTPBWFLFSA-N KG1 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@@H](O[CH]=[C]=[CH2])[C@@H](O)[C@H](O)[C@@H]1O" KG1 SMILES CACTVS 3.385 "C[CH]1O[CH](O[CH]=[C]=[CH2])[CH](O)[CH](O)[CH]1O" KG1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC=C=C)O)O)O" KG1 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(C(C(C(O1)OC=C=C)O)O)O" # _pdbx_chem_comp_identifier.comp_id KG1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{S},4~{R},5~{S},6~{R})-2-methyl-6-propa-1,2-dienoxy-oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id KG1 _pdbx_chem_comp_related.related_comp_id FUC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 KG1 C1 FUC C1 "Carbohydrate core" 2 KG1 C2 FUC C2 "Carbohydrate core" 3 KG1 C3 FUC C3 "Carbohydrate core" 4 KG1 C4 FUC C4 "Carbohydrate core" 5 KG1 C5 FUC C5 "Carbohydrate core" 6 KG1 C6 FUC C6 "Carbohydrate core" 7 KG1 O1 FUC O1 "Carbohydrate core" 8 KG1 O2 FUC O2 "Carbohydrate core" 9 KG1 O3 FUC O3 "Carbohydrate core" 10 KG1 O4 FUC O4 "Carbohydrate core" 11 KG1 O5 FUC O5 "Carbohydrate core" 12 KG1 HO4 FUC HO4 "Carbohydrate core" 13 KG1 HO2 FUC HO2 "Carbohydrate core" 14 KG1 H1 FUC H1 "Carbohydrate core" 15 KG1 H4 FUC H4 "Carbohydrate core" 16 KG1 H5 FUC H5 "Carbohydrate core" 17 KG1 H61 FUC H61 "Carbohydrate core" 18 KG1 H62 FUC H62 "Carbohydrate core" 19 KG1 H63 FUC H63 "Carbohydrate core" 20 KG1 H3 FUC H3 "Carbohydrate core" 21 KG1 HO3 FUC HO3 "Carbohydrate core" 22 KG1 H2 FUC H2 "Carbohydrate core" # # 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 KG1 "CARBOHYDRATE ISOMER" L PDB ? KG1 "CARBOHYDRATE RING" pyranose PDB ? KG1 "CARBOHYDRATE ANOMER" alpha PDB ? KG1 "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 KG1 "Create component" 2017-12-04 EBI KG1 "Initial release" 2018-01-31 RCSB KG1 "Other modification" 2020-07-03 RCSB KG1 "Modify parent residue" 2020-07-17 RCSB KG1 "Modify name" 2020-07-17 RCSB KG1 "Modify synonyms" 2020-07-17 RCSB KG1 "Modify internal type" 2020-07-17 RCSB KG1 "Modify linking type" 2020-07-17 RCSB KG1 "Modify atom id" 2020-07-17 RCSB KG1 "Modify component atom id" 2020-07-17 RCSB KG1 "Modify leaving atom flag" 2020-07-17 RCSB ##