data_FUY # _chem_comp.id FUY _chem_comp.name beta-L-fucosyl-azide _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]triaza-1,2-dien-2-ium; IMINO-[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-2-YL]IMINO-AZANIUM ; _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2009-09-08 _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 190.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FUY _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 2WSP _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 FUY "1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]triaza-1,2-dien-2-ium" PDB ? 2 FUY "IMINO-[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-2-YL]IMINO-AZANIUM" 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 FUY C1 C1 C 0 1 N N S -4.203 -27.204 56.843 -0.847 -0.234 0.124 C1 FUY 1 FUY N1 N1 N 0 1 N N N -4.633 -26.510 58.057 -2.067 -0.336 -0.680 N1 FUY 2 FUY C2 C2 C 0 1 N N S -2.681 -27.358 56.827 -0.105 1.056 -0.234 C2 FUY 3 FUY N2 N2 N 1 1 N N N -5.396 -27.096 58.854 -3.070 -0.386 -0.176 N2 FUY 4 FUY O2 O2 O 0 1 N N N -2.116 -27.728 58.092 -0.924 2.182 0.088 O2 FUY 5 FUY C3 C3 C 0 1 N N R -2.399 -28.408 55.761 1.199 1.126 0.567 C3 FUY 6 FUY N3 N3 N 0 1 N N N -6.162 -27.736 59.605 -4.074 -0.437 0.329 N3 FUY 7 FUY O3 O3 O 0 1 N N N -1.002 -28.728 55.727 1.933 2.291 0.185 O3 FUY 8 FUY C4 C4 C 0 1 N N S -2.892 -27.872 54.411 2.033 -0.125 0.273 C4 FUY 9 FUY O4 O4 O 0 1 N N N -1.986 -26.868 53.941 2.386 -0.148 -1.111 O4 FUY 10 FUY C5 C5 C 0 1 N N S -4.307 -27.271 54.469 1.209 -1.370 0.612 C5 FUY 11 FUY O5 O5 O 0 1 N N N -4.532 -26.483 55.653 -0.004 -1.357 -0.144 O5 FUY 12 FUY C6 C6 C 0 1 N N N -4.569 -26.412 53.233 2.013 -2.624 0.265 C6 FUY 13 FUY H1 H1 H 0 1 N N N -4.723 -28.173 56.857 -1.109 -0.221 1.182 H1 FUY 14 FUY H2 H2 H 0 1 N N N -2.206 -26.390 56.607 0.120 1.062 -1.300 H2 FUY 15 FUY HO2 HO2 H 0 1 N Y N -1.173 -27.810 58.007 -1.770 2.200 -0.381 HO2 FUY 16 FUY H3 H3 H 0 1 N N N -2.934 -29.341 55.994 0.970 1.171 1.632 H3 FUY 17 FUY HN3 HN3 H 0 1 N N N -6.764 -28.129 60.300 -4.452 -1.296 0.571 HN3 FUY 18 FUY HO3 HO3 H 0 1 N Y N -0.715 -28.799 54.824 1.460 3.121 0.337 HO3 FUY 19 FUY H4 H4 H 0 1 N N N -2.932 -28.733 53.727 2.938 -0.110 0.880 H4 FUY 20 FUY HO4 HO4 H 0 1 N Y N -1.785 -26.266 54.648 2.917 -0.915 -1.369 HO4 FUY 21 FUY H5 H5 H 0 1 N N N -5.006 -28.120 54.498 0.974 -1.372 1.676 H5 FUY 22 FUY H61 H6 H 0 1 N N N -4.632 -25.354 53.528 2.938 -2.633 0.840 H61 FUY 23 FUY H62 H6A H 0 1 N N N -3.747 -26.544 52.514 1.426 -3.510 0.506 H62 FUY 24 FUY H63 H6B H 0 1 N N N -5.517 -26.720 52.767 2.247 -2.622 -0.800 H63 FUY 25 # # 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 FUY C1 N1 SING N N 1 FUY C1 C2 SING N N 2 FUY C1 O5 SING N N 3 FUY N1 N2 DOUB N N 4 FUY C2 O2 SING N N 5 FUY C2 C3 SING N N 6 FUY N2 N3 DOUB N N 7 FUY C3 O3 SING N N 8 FUY C3 C4 SING N N 9 FUY C4 O4 SING N N 10 FUY C4 C5 SING N N 11 FUY C5 O5 SING N N 12 FUY C5 C6 SING N N 13 FUY C1 H1 SING N N 14 FUY C2 H2 SING N N 15 FUY O2 HO2 SING N N 16 FUY C3 H3 SING N N 17 FUY N3 HN3 SING N N 18 FUY O3 HO3 SING N N 19 FUY C4 H4 SING N N 20 FUY O4 HO4 SING N N 21 FUY C5 H5 SING N N 22 FUY C6 H61 SING N N 23 FUY C6 H62 SING N N 24 FUY C6 H63 SING N N 25 # # 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 FUY SMILES ACDLabs 10.04 "[N@H]=[N+]=N/C1OC(C(O)C(O)C1O)C" FUY SMILES_CANONICAL CACTVS 3.352 "C[C@@H]1O[C@H](N=[N+]=N)[C@@H](O)[C@H](O)[C@@H]1O" FUY SMILES CACTVS 3.352 "C[CH]1O[CH](N=[N+]=N)[CH](O)[CH](O)[CH]1O" FUY SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)N=[N+]=N)O)O)O" FUY SMILES "OpenEye OEToolkits" 1.6.1 "CC1C(C(C(C(O1)N=[N+]=N)O)O)O" FUY InChI InChI 1.03 "InChI=1S/C6H12N3O4/c1-2-3(10)4(11)5(12)6(13-2)8-9-7/h2-7,10-12H,1H3/q+1/t2-,3+,4+,5-,6-/m0/s1" FUY InChIKey InChI 1.03 UVVVIJNFFIMQDY-KGJVWPDLSA-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 FUY "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]triaza-1,2-dien-2-ium (non-preferred name)" FUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "imino-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]imino-azanium" # # 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 FUY "CARBOHYDRATE ISOMER" L PDB ? FUY "CARBOHYDRATE RING" pyranose PDB ? FUY "CARBOHYDRATE ANOMER" beta PDB ? FUY "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 FUY "Create component" 2009-09-08 EBI FUY "Modify descriptor" 2011-06-04 RCSB FUY "Other modification" 2020-07-03 RCSB FUY "Modify name" 2020-07-17 RCSB FUY "Modify synonyms" 2020-07-17 RCSB FUY "Modify internal type" 2020-07-17 RCSB FUY "Modify linking type" 2020-07-17 RCSB FUY "Modify atom id" 2020-07-17 RCSB FUY "Modify component atom id" 2020-07-17 RCSB FUY "Modify leaving atom flag" 2020-07-17 RCSB ##