data_M3N # _chem_comp.id M3N _chem_comp.name "4-(hydroxymethyl)-1-(alpha-D-mannopyranosyl)-1H-1,2,3-triazole" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H15 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4-(hydroxymethyl)-1-(alpha-D-mannosyl)-1H-1,2,3-triazole; 4-(hydroxymethyl)-1-(D-mannosyl)-1H-1,2,3-triazole; 4-(hydroxymethyl)-1-(mannosyl)-1H-1,2,3-triazole ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-02 _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 261.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3N _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 4PF5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 M3N "4-(hydroxymethyl)-1-(alpha-D-mannosyl)-1H-1,2,3-triazole" PDB ? 2 M3N "4-(hydroxymethyl)-1-(D-mannosyl)-1H-1,2,3-triazole" PDB ? 3 M3N "4-(hydroxymethyl)-1-(mannosyl)-1H-1,2,3-triazole" 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 M3N C1 C1 C 0 1 N N S -16.344 -14.649 -32.056 -0.079 0.398 -1.269 C1 M3N 1 M3N C2 C2 C 0 1 N N S -14.874 -14.896 -31.790 -0.928 1.603 -0.854 C2 M3N 2 M3N O2 O2 O 0 1 N N N -14.684 -16.273 -31.528 -1.977 1.798 -1.804 O2 M3N 3 M3N C3 C3 C 0 1 N N S -14.021 -14.481 -32.954 -1.531 1.340 0.529 C3 M3N 4 M3N O3 O3 O 0 1 N N N -12.701 -14.899 -32.731 -2.383 2.428 0.893 O3 M3N 5 M3N C4 C4 C 0 1 N N S -14.539 -15.028 -34.269 -2.347 0.044 0.481 C4 M3N 6 M3N O4 O4 O 0 1 N N N -13.810 -14.433 -35.333 -2.856 -0.248 1.783 O4 M3N 7 M3N C5 C5 C 0 1 N N R -15.995 -14.660 -34.468 -1.444 -1.100 0.014 C5 M3N 8 M3N O5 O5 O 0 1 N N N -16.772 -15.020 -33.375 -0.891 -0.779 -1.264 O5 M3N 9 M3N C6 C6 C 0 1 N N N -16.528 -15.457 -35.688 -2.266 -2.386 -0.095 C6 M3N 10 M3N O6 O6 O 0 1 N N N -16.639 -16.849 -35.303 -1.402 -3.478 -0.417 O6 M3N 11 M3N C01 C01 C 0 1 Y N N -18.012 -11.450 -31.630 3.008 0.020 0.522 C01 M3N 12 M3N C02 C02 C 0 1 Y N N -17.607 -12.514 -32.427 2.342 0.180 -0.645 C02 M3N 13 M3N N03 N03 N 0 1 Y N N -16.900 -13.380 -31.662 1.028 0.231 -0.325 N03 M3N 14 M3N N04 N04 N 0 1 Y N N -16.911 -12.881 -30.397 0.919 0.108 0.952 N04 M3N 15 M3N N05 N05 N 0 1 Y N N -17.586 -11.685 -30.391 2.082 -0.020 1.486 N05 M3N 16 M3N C03 C03 C 0 1 N N N -18.830 -10.236 -32.092 4.500 -0.098 0.700 C03 M3N 17 M3N O01 O01 O 0 1 N N N -19.734 -10.755 -33.059 5.140 -0.008 -0.575 O01 M3N 18 M3N H1 H1 H 0 1 N N N -16.845 -15.375 -31.399 0.318 0.561 -2.271 H1 M3N 19 M3N H2 H2 H 0 1 N N N -14.577 -14.306 -30.910 -0.301 2.493 -0.816 H2 M3N 20 M3N HO2 H3 H 0 1 N Y N -15.225 -16.533 -30.791 -2.555 2.547 -1.603 HO2 M3N 21 M3N H3 H4 H 0 1 N N N -14.046 -13.383 -33.016 -0.732 1.242 1.263 H3 M3N 22 M3N HO3 H5 H 0 1 N Y N -12.393 -14.548 -31.904 -1.933 3.283 0.936 HO3 M3N 23 M3N H4 H6 H 0 1 N N N -14.430 -16.123 -34.281 -3.176 0.162 -0.217 H4 M3N 24 M3N HO4 H7 H 0 1 N Y N -12.888 -14.643 -35.242 -3.434 0.439 2.143 HO4 M3N 25 M3N H5 H8 H 0 1 N N N -16.076 -13.584 -34.680 -0.638 -1.244 0.733 H5 M3N 26 M3N H61 H9 H 0 1 N N N -15.829 -15.358 -36.532 -2.760 -2.583 0.856 H61 M3N 27 M3N H62 H10 H 0 1 N N N -17.515 -15.072 -35.982 -3.016 -2.273 -0.878 H62 M3N 28 M3N HO6 H11 H 0 1 N Y N -16.965 -17.356 -36.037 -1.856 -4.327 -0.502 HO6 M3N 29 M3N H12 H12 H 0 1 N N N -17.820 -12.631 -33.479 2.772 0.254 -1.633 H12 M3N 30 M3N H13 H13 H 0 1 N N N -18.175 -9.476 -32.542 4.855 0.708 1.342 H13 M3N 31 M3N H14 H14 H 0 1 N N N -19.378 -9.794 -31.247 4.737 -1.059 1.158 H14 M3N 32 M3N H15 H15 H 0 1 N N N -20.279 -10.052 -33.393 6.104 -0.076 -0.537 H15 M3N 33 # # 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 M3N C6 O6 SING N N 1 M3N C6 C5 SING N N 2 M3N O4 C4 SING N N 3 M3N C5 C4 SING N N 4 M3N C5 O5 SING N N 5 M3N C4 C3 SING N N 6 M3N O5 C1 SING N N 7 M3N O01 C03 SING N N 8 M3N C3 O3 SING N N 9 M3N C3 C2 SING N N 10 M3N C02 N03 SING Y N 11 M3N C02 C01 DOUB Y N 12 M3N C03 C01 SING N N 13 M3N C1 C2 SING N N 14 M3N C1 N03 SING N N 15 M3N C2 O2 SING N N 16 M3N N03 N04 SING Y N 17 M3N C01 N05 SING Y N 18 M3N N04 N05 DOUB Y N 19 M3N C1 H1 SING N N 20 M3N C2 H2 SING N N 21 M3N O2 HO2 SING N N 22 M3N C3 H3 SING N N 23 M3N O3 HO3 SING N N 24 M3N C4 H4 SING N N 25 M3N O4 HO4 SING N N 26 M3N C5 H5 SING N N 27 M3N C6 H61 SING N N 28 M3N C6 H62 SING N N 29 M3N O6 HO6 SING N N 30 M3N C02 H12 SING N N 31 M3N C03 H13 SING N N 32 M3N C03 H14 SING N N 33 M3N O01 H15 SING N N 34 # # 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 M3N SMILES ACDLabs 12.01 "n1nn(cc1CO)C2OC(C(O)C(O)C2O)CO" M3N InChI InChI 1.03 "InChI=1S/C9H15N3O6/c13-2-4-1-12(11-10-4)9-8(17)7(16)6(15)5(3-14)18-9/h1,5-9,13-17H,2-3H2/t5-,6-,7+,8+,9+/m1/s1" M3N InChIKey InChI 1.03 BHGZOVXPACYZLI-DFTQBPQZSA-N M3N SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2" M3N SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(CO)nn2" M3N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(nnn1[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO" M3N SMILES "OpenEye OEToolkits" 1.9.2 "c1c(nnn1C2C(C(C(C(O2)CO)O)O)O)CO" # # 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 M3N "SYSTEMATIC NAME" ACDLabs 12.01 "4-(hydroxymethyl)-1-(alpha-D-mannopyranosyl)-1H-1,2,3-triazole" M3N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]oxane-3,4,5-triol" # # 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 M3N "CARBOHYDRATE ISOMER" D PDB ? M3N "CARBOHYDRATE RING" pyranose PDB ? M3N "CARBOHYDRATE ANOMER" alpha PDB ? M3N "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 M3N "Create component" 2014-05-02 RCSB M3N "Modify descriptor" 2014-09-05 RCSB M3N "Initial release" 2014-12-17 RCSB M3N "Other modification" 2020-07-03 RCSB M3N "Modify synonyms" 2020-07-17 RCSB M3N "Modify internal type" 2020-07-17 RCSB M3N "Modify linking type" 2020-07-17 RCSB M3N "Modify atom id" 2020-07-17 RCSB M3N "Modify component atom id" 2020-07-17 RCSB M3N "Modify leaving atom flag" 2020-07-17 RCSB ##