data_AH2 # _chem_comp.id AH2 _chem_comp.name 1-deoxy-alpha-D-mannopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,5-Anhydromannitol; 1-deoxy-alpha-D-mannose; 1-deoxy-D-mannose; 1-deoxy-mannose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-13 _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 164.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AH2 _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 5MUC _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 AH2 "1,5-Anhydromannitol" PDB ? 2 AH2 1-deoxy-alpha-D-mannose PDB ? 3 AH2 1-deoxy-D-mannose PDB ? 4 AH2 1-deoxy-mannose 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 AH2 O3 O3 O 0 1 N N N -19.296 -8.312 -11.288 -2.485 -1.245 0.023 O3 AH2 1 AH2 C4 C4 C 0 1 N N S -20.884 -6.512 -11.525 -0.098 -0.921 -0.205 C4 AH2 2 AH2 C5 C5 C 0 1 N N R -21.284 -5.340 -12.417 1.069 -0.057 0.278 C5 AH2 3 AH2 O4 O4 O 0 1 N N N -21.997 -7.382 -11.361 0.175 -2.295 0.078 O4 AH2 4 AH2 C6 C6 C 0 1 N N N -22.415 -4.518 -11.848 2.337 -0.438 -0.488 C6 AH2 5 AH2 O5 O5 O 0 1 N N N -20.145 -4.484 -12.530 0.768 1.321 0.047 O5 AH2 6 AH2 O6 O6 O 0 1 N N N -22.111 -4.046 -10.542 3.450 0.285 0.043 O6 AH2 7 AH2 C3 C3 C 0 1 N N R -19.719 -7.263 -12.151 -1.377 -0.493 0.522 C3 AH2 8 AH2 C2 C2 C 0 1 N N R -18.557 -6.323 -12.434 -1.617 0.999 0.275 C2 AH2 9 AH2 O2 O2 O 0 1 N N N -17.972 -5.888 -11.207 -1.828 1.224 -1.121 O2 AH2 10 AH2 C1 C1 C 0 1 N N N -19.058 -5.121 -13.211 -0.390 1.790 0.740 C1 AH2 11 AH2 HO3 H32 H 0 1 N Y N -20.026 -8.895 -11.116 -3.329 -1.025 0.440 HO3 AH2 12 AH2 H4 H41 H 0 1 N N N -20.566 -6.118 -10.548 -0.229 -0.789 -1.279 H4 AH2 13 AH2 H5 H5 H 0 1 N N N -21.575 -5.724 -13.406 1.226 -0.221 1.344 H5 AH2 14 AH2 HO4 H42 H 0 1 N Y N -21.750 -8.112 -10.806 -0.525 -2.901 -0.200 HO4 AH2 15 AH2 H61 H61 H 0 1 N N N -22.596 -3.656 -12.506 2.517 -1.508 -0.384 H61 AH2 16 AH2 H62 H62 H 0 1 N N N -23.321 -5.140 -11.801 2.213 -0.191 -1.542 H62 AH2 17 AH2 HO6 H63 H 0 1 N N N -22.840 -3.534 -10.212 4.290 0.093 -0.397 HO6 AH2 18 AH2 H3 H31 H 0 1 N N N -20.058 -7.688 -13.107 -1.266 -0.674 1.591 H3 AH2 19 AH2 H2 H21 H 0 1 N N N -17.810 -6.854 -13.042 -2.495 1.324 0.832 H2 AH2 20 AH2 HO2 H22 H 0 1 N Y N -17.658 -6.641 -10.721 -1.986 2.150 -1.350 HO2 AH2 21 AH2 H1 H12 H 0 1 N N N -19.400 -5.451 -14.203 -0.253 1.650 1.813 H1 AH2 22 AH2 H11 H11 H 0 1 N N N -18.235 -4.400 -13.328 -0.537 2.849 0.527 H11 AH2 23 # # 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 AH2 C1 O5 SING N N 1 AH2 C1 C2 SING N N 2 AH2 O5 C5 SING N N 3 AH2 C2 C3 SING N N 4 AH2 C2 O2 SING N N 5 AH2 C5 C6 SING N N 6 AH2 C5 C4 SING N N 7 AH2 C3 C4 SING N N 8 AH2 C3 O3 SING N N 9 AH2 C6 O6 SING N N 10 AH2 C4 O4 SING N N 11 AH2 O3 HO3 SING N N 12 AH2 C4 H4 SING N N 13 AH2 C5 H5 SING N N 14 AH2 O4 HO4 SING N N 15 AH2 C6 H61 SING N N 16 AH2 C6 H62 SING N N 17 AH2 O6 HO6 SING N N 18 AH2 C3 H3 SING N N 19 AH2 C2 H2 SING N N 20 AH2 O2 HO2 SING N N 21 AH2 C1 H1 SING N N 22 AH2 C1 H11 SING N N 23 # # 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 AH2 InChI InChI 1.03 "InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1" AH2 InChIKey InChI 1.03 MPCAJMNYNOGXPB-KVTDHHQDSA-N AH2 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" AH2 SMILES CACTVS 3.385 "OC[CH]1OC[CH](O)[CH](O)[CH]1O" AH2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" AH2 SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(O1)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id AH2 _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~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)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 AH2 "CARBOHYDRATE ISOMER" D PDB ? AH2 "CARBOHYDRATE RING" pyranose PDB ? AH2 "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 AH2 "Create component" 2017-01-13 EBI AH2 "Initial release" 2018-02-14 RCSB AH2 "Other modification" 2020-07-03 RCSB AH2 "Modify name" 2020-07-17 RCSB AH2 "Modify synonyms" 2020-07-17 RCSB AH2 "Modify internal type" 2020-07-17 RCSB AH2 "Modify linking type" 2020-07-17 RCSB AH2 "Modify atom id" 2020-07-17 RCSB AH2 "Modify component atom id" 2020-07-17 RCSB AH2 "Modify leaving atom flag" 2020-07-17 RCSB ##