data_96O # _chem_comp.id 96O _chem_comp.name "(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H17 N3 O6" _chem_comp.mon_nstd_parent_comp_id MAN _chem_comp.pdbx_synonyms ;(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannoside; (1-methyl-1H-1,2,3-triazol-4-yl)methyl D-mannoside; (1-methyl-1H-1,2,3-triazol-4-yl)methyl mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-25 _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 275.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96O _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 5Z5L _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 96O "(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannoside" PDB ? 2 96O "(1-methyl-1H-1,2,3-triazol-4-yl)methyl D-mannoside" PDB ? 3 96O "(1-methyl-1H-1,2,3-triazol-4-yl)methyl mannoside" 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 96O C4 C13 C 0 1 N N S 25.980 33.989 -8.374 2.605 -0.078 0.877 C4 96O 1 96O C5 C15 C 0 1 N N R 26.102 35.450 -8.847 1.684 1.048 0.400 C5 96O 2 96O C01 C01 C 0 1 N N N 33.822 36.174 -6.992 -4.930 -1.316 1.638 C01 96O 3 96O N02 N02 N 0 1 Y N N 32.435 36.575 -7.213 -4.206 -0.519 0.644 N02 96O 4 96O N03 N03 N 0 1 Y N N 31.896 37.060 -8.369 -4.700 0.443 -0.055 N03 96O 5 96O N04 N04 N 0 1 Y N N 30.561 37.299 -8.158 -3.799 0.933 -0.832 N04 96O 6 96O C05 C05 C 0 1 Y N N 30.283 36.979 -6.902 -2.654 0.269 -0.642 C05 96O 7 96O C06 C06 C 0 1 N N N 28.910 37.089 -6.228 -1.343 0.513 -1.343 C06 96O 8 96O O1 O07 O 0 1 N N N 28.030 36.315 -6.983 -0.364 -0.408 -0.857 O1 96O 9 96O C1 C08 C 0 1 N N S 26.702 36.215 -6.598 0.923 -0.261 -1.460 C1 96O 10 96O C2 C09 C 0 1 N N S 26.468 34.796 -6.044 1.813 -1.439 -1.058 C2 96O 11 96O O2 O10 O 0 1 N N N 25.151 34.684 -5.520 3.083 -1.321 -1.703 O2 96O 12 96O C3 C11 C 0 1 N N S 26.674 33.747 -7.096 2.008 -1.426 0.461 C3 96O 13 96O O3 O12 O 0 1 N N N 26.229 32.475 -6.568 2.898 -2.479 0.838 O3 96O 14 96O O4 O14 O 0 1 N N N 26.621 33.154 -9.355 2.725 -0.028 2.300 O4 96O 15 96O C6 C16 C 0 1 N N N 25.189 35.673 -9.977 2.303 2.400 0.759 C6 96O 16 96O O6 O17 O 0 1 N N N 23.948 36.041 -9.469 1.391 3.447 0.419 O6 96O 17 96O O5 O18 O 0 1 N N N 25.828 36.466 -7.769 1.520 0.960 -1.017 O5 96O 18 96O C19 C19 C 0 1 Y N N 31.461 36.519 -6.313 -2.904 -0.662 0.308 C19 96O 19 96O H4 H1 H 0 1 N N N 24.916 33.728 -8.280 3.589 0.040 0.424 H4 96O 20 96O H5 H2 H 0 1 N N N 27.133 35.599 -9.199 0.712 0.953 0.885 H5 96O 21 96O H3A H3 H 0 1 N N N 34.398 36.320 -7.917 -4.846 -0.841 2.615 H3A 96O 22 96O H4A H4 H 0 1 N N N 34.257 36.786 -6.189 -5.980 -1.383 1.355 H4A 96O 23 96O H5A H5 H 0 1 N N N 33.855 35.113 -6.703 -4.501 -2.317 1.683 H5A 96O 24 96O H6 H6 H 0 1 N N N 28.577 38.137 -6.215 -1.473 0.372 -2.416 H6 96O 25 96O H7 H7 H 0 1 N N N 28.962 36.708 -5.198 -1.011 1.533 -1.148 H7 96O 26 96O H1 H8 H 0 1 N N N 26.470 36.943 -5.807 0.816 -0.240 -2.545 H1 96O 27 96O H2 H9 H 0 1 N N N 27.197 34.625 -5.238 1.338 -2.373 -1.357 H2 96O 28 96O HO2 H10 H 0 1 N Y N 25.018 35.347 -4.853 3.034 -1.317 -2.669 HO2 96O 29 96O H3 H11 H 0 1 N N N 27.753 33.682 -7.299 1.046 -1.567 0.955 H3 96O 30 96O HO3 H12 H 0 1 N Y N 26.667 32.303 -5.743 2.582 -3.363 0.605 HO3 96O 31 96O HO4 H13 H 0 1 N Y N 26.560 32.245 -9.086 3.293 -0.717 2.672 HO4 96O 32 96O H61 H14 H 0 1 N N N 25.091 34.748 -10.564 2.511 2.432 1.828 H61 96O 33 96O H62 H15 H 0 1 N N N 25.581 36.475 -10.619 3.232 2.533 0.204 H62 96O 34 96O HO6 H16 H 0 1 N Y N 23.343 36.190 -10.186 1.719 4.334 0.619 HO6 96O 35 96O H17 H17 H 0 1 N N N 31.563 36.175 -5.294 -2.204 -1.378 0.715 H17 96O 36 # # 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 96O C6 O6 SING N N 1 96O C6 C5 SING N N 2 96O O4 C4 SING N N 3 96O C5 C4 SING N N 4 96O C5 O5 SING N N 5 96O C4 C3 SING N N 6 96O N03 N04 DOUB Y N 7 96O N03 N02 SING Y N 8 96O N04 C05 SING Y N 9 96O O5 C1 SING N N 10 96O N02 C01 SING N N 11 96O N02 C19 SING Y N 12 96O C3 O3 SING N N 13 96O C3 C2 SING N N 14 96O O1 C1 SING N N 15 96O O1 C06 SING N N 16 96O C05 C19 DOUB Y N 17 96O C05 C06 SING N N 18 96O C1 C2 SING N N 19 96O C2 O2 SING N N 20 96O C4 H4 SING N N 21 96O C5 H5 SING N N 22 96O C01 H3A SING N N 23 96O C01 H4A SING N N 24 96O C01 H5A SING N N 25 96O C06 H6 SING N N 26 96O C06 H7 SING N N 27 96O C1 H1 SING N N 28 96O C2 H2 SING N N 29 96O O2 HO2 SING N N 30 96O C3 H3 SING N N 31 96O O3 HO3 SING N N 32 96O O4 HO4 SING N N 33 96O C6 H61 SING N N 34 96O C6 H62 SING N N 35 96O O6 HO6 SING N N 36 96O C19 H17 SING N N 37 # # 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 96O SMILES ACDLabs 12.01 "C2(C(C(C(OCc1nnn(C)c1)OC2CO)O)O)O" 96O InChI InChI 1.03 "InChI=1S/C10H17N3O6/c1-13-2-5(11-12-13)4-18-10-9(17)8(16)7(15)6(3-14)19-10/h2,6-10,14-17H,3-4H2,1H3/t6-,7-,8+,9+,10+/m1/s1" 96O InChIKey InChI 1.03 GTGCGDYGALMCDQ-ZJDVBMNYSA-N 96O SMILES_CANONICAL CACTVS 3.385 "Cn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1" 96O SMILES CACTVS 3.385 "Cn1cc(CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)nn1" 96O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(nn1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" 96O SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(nn1)COC2C(C(C(C(O2)CO)O)O)O" # # 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 96O "SYSTEMATIC NAME" ACDLabs 12.01 "(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside" 96O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1-methyl-1,2,3-triazol-4-yl)methoxy]oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id 96O _pdbx_chem_comp_related.related_comp_id MAN _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 96O C1 MAN C1 "Carbohydrate core" 2 96O C2 MAN C2 "Carbohydrate core" 3 96O C3 MAN C3 "Carbohydrate core" 4 96O C4 MAN C4 "Carbohydrate core" 5 96O C5 MAN C5 "Carbohydrate core" 6 96O C6 MAN C6 "Carbohydrate core" 7 96O O1 MAN O1 "Carbohydrate core" 8 96O O2 MAN O2 "Carbohydrate core" 9 96O O3 MAN O3 "Carbohydrate core" 10 96O O4 MAN O4 "Carbohydrate core" 11 96O O6 MAN O6 "Carbohydrate core" 12 96O O5 MAN O5 "Carbohydrate core" 13 96O H4 MAN H4 "Carbohydrate core" 14 96O HO2 MAN HO2 "Carbohydrate core" 15 96O H3 MAN H3 "Carbohydrate core" 16 96O HO3 MAN HO3 "Carbohydrate core" 17 96O HO4 MAN HO4 "Carbohydrate core" 18 96O H61 MAN H61 "Carbohydrate core" 19 96O H62 MAN H62 "Carbohydrate core" 20 96O HO6 MAN HO6 "Carbohydrate core" 21 96O H5 MAN H5 "Carbohydrate core" 22 96O H1 MAN H1 "Carbohydrate core" 23 96O H2 MAN 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 96O "CARBOHYDRATE ISOMER" D PDB ? 96O "CARBOHYDRATE RING" pyranose PDB ? 96O "CARBOHYDRATE ANOMER" alpha PDB ? 96O "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 96O "Create component" 2018-01-25 PDBJ 96O "Initial release" 2019-04-10 RCSB 96O "Other modification" 2020-07-03 RCSB 96O "Modify parent residue" 2020-07-17 RCSB 96O "Modify synonyms" 2020-07-17 RCSB 96O "Modify internal type" 2020-07-17 RCSB 96O "Modify linking type" 2020-07-17 RCSB 96O "Modify atom id" 2020-07-17 RCSB 96O "Modify component atom id" 2020-07-17 RCSB 96O "Modify leaving atom flag" 2020-07-17 RCSB ##