data_MXY # _chem_comp.id MXY _chem_comp.name 2-O-methyl-beta-L-fucopyranose _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O5" _chem_comp.mon_nstd_parent_comp_id FUL _chem_comp.pdbx_synonyms "2-O-METHYL FUCOSE; 2-O-methyl-beta-L-fucose; 2-O-methyl-L-fucose; 2-O-methyl-fucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-11-08 _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 178.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXY _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 1HMW _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 MXY "2-O-METHYL FUCOSE" PDB ? 2 MXY 2-O-methyl-beta-L-fucose PDB ? 3 MXY 2-O-methyl-L-fucose PDB ? 4 MXY 2-O-methyl-fucose 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 MXY C1 C1 C 0 1 N N S 36.283 4.299 38.196 1.211 0.343 0.479 C1 MXY 1 MXY C2 C2 C 0 1 N N S 35.653 4.461 39.604 -0.198 -0.020 0.949 C2 MXY 2 MXY C3 C3 C 0 1 N N R 35.575 3.088 40.289 -1.222 0.603 -0.006 C3 MXY 3 MXY C4 C4 C 0 1 N N S 37.009 2.524 40.408 -0.878 0.177 -1.438 C4 MXY 4 MXY C5 C5 C 0 1 N N S 37.633 2.396 38.988 0.582 0.526 -1.727 C5 MXY 5 MXY O2 O2 O 0 1 N N N 34.346 5.024 39.480 -0.407 0.484 2.269 O2 MXY 6 MXY O3 O3 O 0 1 N N N 34.995 3.226 41.591 -2.536 0.150 0.326 O3 MXY 7 MXY O4 O4 O 0 1 N N N 37.789 3.404 41.218 -1.070 -1.232 -1.576 O4 MXY 8 MXY O5 O5 O 0 1 N N N 37.607 3.699 38.299 1.435 -0.180 -0.828 O5 MXY 9 MXY CM CM C 0 1 N N N 34.316 6.336 40.060 0.004 -0.542 3.174 CM MXY 10 MXY C6 C6 C 0 1 N N N 39.067 1.883 39.006 0.923 0.132 -3.166 C6 MXY 11 MXY O1 OGL O 0 1 N Y N 35.990 5.273 37.163 2.171 -0.210 1.382 O1 MXY 12 MXY H1 H1 H 0 1 N N N 35.665 3.549 37.649 1.318 1.428 0.458 H1 MXY 13 MXY H2 H2 H 0 1 N N N 36.283 5.141 40.222 -0.314 -1.104 0.950 H2 MXY 14 MXY H3 H3 H 0 1 N N N 34.939 2.395 39.690 -1.178 1.689 0.072 H3 MXY 15 MXY H4 H4 H 0 1 N N N 36.987 1.514 40.881 -1.525 0.703 -2.140 H4 MXY 16 MXY H5 H5 H 0 1 N N N 37.010 1.647 38.444 0.731 1.598 -1.600 H5 MXY 17 MXY HO3 HO3 H 0 1 N Y N 34.946 2.377 42.014 -3.141 0.560 -0.306 HO3 MXY 18 MXY HO4 HO4 H 0 1 N Y N 38.670 3.057 41.291 -0.838 -1.457 -2.487 HO4 MXY 19 MXY HCM1 HCM1 H 0 0 N N N 33.295 6.775 39.963 -0.137 -0.201 4.200 HCM1 MXY 20 MXY HCM2 HCM2 H 0 0 N N N 34.669 6.332 41.117 -0.592 -1.438 3.003 HCM2 MXY 21 MXY HCM3 HCM3 H 0 0 N N N 35.099 7.001 39.627 1.057 -0.770 3.009 HCM3 MXY 22 MXY H61 H61 H 0 1 N N N 39.514 1.791 37.988 1.962 0.385 -3.376 H61 MXY 23 MXY H62 H62 H 0 1 N N N 39.706 2.516 39.664 0.777 -0.940 -3.293 H62 MXY 24 MXY H63 H63 H 0 1 N N N 39.135 0.916 39.557 0.272 0.671 -3.854 H63 MXY 25 MXY HO1 HOG H 0 1 N Y N 36.375 5.173 36.300 3.044 0.040 1.051 HO1 MXY 26 # # 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 MXY C1 C2 SING N N 1 MXY C1 O5 SING N N 2 MXY C1 O1 SING N N 3 MXY C1 H1 SING N N 4 MXY C2 C3 SING N N 5 MXY C2 O2 SING N N 6 MXY C2 H2 SING N N 7 MXY C3 C4 SING N N 8 MXY C3 O3 SING N N 9 MXY C3 H3 SING N N 10 MXY C4 C5 SING N N 11 MXY C4 O4 SING N N 12 MXY C4 H4 SING N N 13 MXY C5 O5 SING N N 14 MXY C5 C6 SING N N 15 MXY C5 H5 SING N N 16 MXY O2 CM SING N N 17 MXY O3 HO3 SING N N 18 MXY O4 HO4 SING N N 19 MXY CM HCM1 SING N N 20 MXY CM HCM2 SING N N 21 MXY CM HCM3 SING N N 22 MXY C6 H61 SING N N 23 MXY C6 H62 SING N N 24 MXY C6 H63 SING N N 25 MXY O1 HO1 SING N N 26 # # 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 MXY SMILES ACDLabs 10.04 "O(C)C1C(O)C(O)C(OC1O)C" MXY SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1[C@@H](O)O[C@@H](C)[C@@H](O)[C@H]1O" MXY SMILES CACTVS 3.341 "CO[CH]1[CH](O)O[CH](C)[CH](O)[CH]1O" MXY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)OC)O)O" MXY SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)OC)O)O" MXY InChI InChI 1.03 "InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7-/m0/s1" MXY InChIKey InChI 1.03 YLAMTMNJXPWCQN-XUVCUMPTSA-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 MXY "SYSTEMATIC NAME" ACDLabs 10.04 6-deoxy-2-O-methyl-beta-L-galactopyranose MXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5S,6S)-3-methoxy-6-methyl-oxane-2,4,5-triol" MXY "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LFucp[2Me]b MXY "COMMON NAME" GMML 1.0 2-methyl-b-L-fucopyranose MXY "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Fucp2OMe # _pdbx_chem_comp_related.comp_id MXY _pdbx_chem_comp_related.related_comp_id FUL _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 MXY C1 FUL C1 "Carbohydrate core" 2 MXY C2 FUL C2 "Carbohydrate core" 3 MXY C3 FUL C3 "Carbohydrate core" 4 MXY C4 FUL C4 "Carbohydrate core" 5 MXY C5 FUL C5 "Carbohydrate core" 6 MXY C6 FUL C6 "Carbohydrate core" 7 MXY O2 FUL O2 "Carbohydrate core" 8 MXY O3 FUL O3 "Carbohydrate core" 9 MXY O4 FUL O4 "Carbohydrate core" 10 MXY O5 FUL O5 "Carbohydrate core" 11 MXY O1 FUL O1 "Carbohydrate core" 12 MXY H1 FUL H1 "Carbohydrate core" 13 MXY H2 FUL H2 "Carbohydrate core" 14 MXY H3 FUL H3 "Carbohydrate core" 15 MXY H4 FUL H4 "Carbohydrate core" 16 MXY H5 FUL H5 "Carbohydrate core" 17 MXY H61 FUL H61 "Carbohydrate core" 18 MXY H62 FUL H62 "Carbohydrate core" 19 MXY H63 FUL H63 "Carbohydrate core" 20 MXY HO3 FUL HO3 "Carbohydrate core" 21 MXY HO4 FUL HO4 "Carbohydrate core" 22 MXY HO1 FUL HO1 "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 MXY "CARBOHYDRATE ISOMER" L PDB ? MXY "CARBOHYDRATE RING" pyranose PDB ? MXY "CARBOHYDRATE ANOMER" beta PDB ? MXY "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 MXY "Create component" 1999-11-08 EBI MXY "Modify descriptor" 2011-06-04 RCSB MXY "Other modification" 2020-07-03 RCSB MXY "Modify parent residue" 2020-07-17 RCSB MXY "Modify name" 2020-07-17 RCSB MXY "Modify synonyms" 2020-07-17 RCSB MXY "Modify linking type" 2020-07-17 RCSB MXY "Modify atom id" 2020-07-17 RCSB MXY "Modify component atom id" 2020-07-17 RCSB MXY "Modify leaving atom flag" 2020-07-17 RCSB ##