data_95Z # _chem_comp.id 95Z _chem_comp.name 2-amino-2-deoxy-alpha-D-mannopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-D-mannosamine; 2-amino-2-deoxy-alpha-D-mannose; 2-amino-2-deoxy-D-mannose; 2-amino-2-deoxy-mannose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-25 _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 179.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95Z _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 5NO9 _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 95Z alpha-D-mannosamine PDB ? 2 95Z 2-amino-2-deoxy-alpha-D-mannose PDB ? 3 95Z 2-amino-2-deoxy-D-mannose PDB ? 4 95Z 2-amino-2-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 95Z C1 C1 C 0 1 N N S -6.170 -14.204 -61.122 0.451 1.723 -0.070 C1 95Z 1 95Z O1 O1 O 0 1 N Y N -7.028 -14.604 -60.107 0.296 1.935 -1.475 O1 95Z 2 95Z C2 C2 C 0 1 N N S -6.796 -13.093 -61.985 1.647 0.800 0.178 C2 95Z 3 95Z N2 N2 N 0 1 N N N -6.974 -11.893 -61.196 1.840 0.626 1.624 N2 95Z 4 95Z C3 C3 C 0 1 N N R -5.964 -12.860 -63.179 1.374 -0.561 -0.470 C3 95Z 5 95Z O3 O3 O 0 1 N N N -4.622 -12.463 -62.752 2.453 -1.452 -0.181 O3 95Z 6 95Z C4 C4 C 0 1 N N S -5.852 -14.063 -64.047 0.071 -1.132 0.097 C4 95Z 7 95Z O4 O4 O 0 1 N N N -6.673 -13.895 -65.215 -0.231 -2.368 -0.553 O4 95Z 8 95Z C5 C5 C 0 1 N N R -6.289 -15.358 -63.329 -1.064 -0.134 -0.148 C5 95Z 9 95Z O5 O5 O 0 1 N N N -5.821 -15.401 -61.930 -0.733 1.119 0.454 O5 95Z 10 95Z C6 C6 C 0 1 N N N -5.876 -16.584 -64.086 -2.357 -0.671 0.469 C6 95Z 11 95Z O6 O6 O 0 1 N N N -6.532 -16.633 -65.369 -3.439 0.202 0.141 O6 95Z 12 95Z H1 H1 H 0 1 N N N -5.244 -13.802 -60.685 0.621 2.679 0.425 H1 95Z 13 95Z HO1 H2 H 0 1 N Y N -6.615 -15.288 -59.594 -0.445 2.512 -1.706 HO1 95Z 14 95Z H2 H3 H 0 1 N N N -7.784 -13.447 -62.315 2.543 1.240 -0.259 H2 95Z 15 95Z HN21 H4 H 0 0 N N N -7.543 -12.098 -60.400 2.017 1.511 2.075 HN21 95Z 16 95Z HN22 H5 H 0 0 N Y N -6.082 -11.559 -60.891 1.049 0.159 2.041 HN22 95Z 17 95Z H3 H7 H 0 1 N N N -6.408 -12.043 -63.767 1.281 -0.439 -1.549 H3 95Z 18 95Z HO3 H8 H 0 1 N Y N -4.680 -11.695 -62.196 3.312 -1.149 -0.506 HO3 95Z 19 95Z H4 H9 H 0 1 N N N -4.802 -14.181 -64.353 0.183 -1.301 1.168 H4 95Z 20 95Z HO4 H10 H 0 1 N Y N -6.418 -13.101 -65.671 -1.048 -2.785 -0.246 HO4 95Z 21 95Z H5 H11 H 0 1 N N N -7.389 -15.348 -63.306 -1.202 0.003 -1.220 H5 95Z 22 95Z H61 H12 H 0 1 N N N -6.150 -17.477 -63.505 -2.561 -1.667 0.075 H61 95Z 23 95Z H62 H13 H 0 1 N N N -4.787 -16.566 -64.237 -2.248 -0.724 1.552 H62 95Z 24 95Z HO6 H14 H 0 1 N Y N -6.260 -17.415 -65.835 -4.293 -0.077 0.500 HO6 95Z 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 95Z O6 C6 SING N N 1 95Z O4 C4 SING N N 2 95Z C6 C5 SING N N 3 95Z C4 C5 SING N N 4 95Z C4 C3 SING N N 5 95Z C5 O5 SING N N 6 95Z C3 O3 SING N N 7 95Z C3 C2 SING N N 8 95Z C2 N2 SING N N 9 95Z C2 C1 SING N N 10 95Z O5 C1 SING N N 11 95Z C1 O1 SING N N 12 95Z C1 H1 SING N N 13 95Z O1 HO1 SING N N 14 95Z C2 H2 SING N N 15 95Z N2 HN21 SING N N 16 95Z N2 HN22 SING N N 17 95Z C3 H3 SING N N 18 95Z O3 HO3 SING N N 19 95Z C4 H4 SING N N 20 95Z O4 HO4 SING N N 21 95Z C5 H5 SING N N 22 95Z C6 H61 SING N N 23 95Z C6 H62 SING N N 24 95Z O6 HO6 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 95Z InChI InChI 1.03 "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6+/m1/s1" 95Z InChIKey InChI 1.03 MSWZFWKMSRAUBD-RXRWUWDJSA-N 95Z SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" 95Z SMILES CACTVS 3.385 "N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" 95Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)N)O)O)O" 95Z SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(O1)O)N)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 95Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S},4~{R},5~{S},6~{R})-3-azanyl-6-(hydroxymethyl)oxane-2,4,5-triol" 95Z "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpNa 95Z "COMMON NAME" GMML 1.0 a-D-mannopyranosamine 95Z "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-ManpN 95Z "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 ManN # # 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 95Z "CARBOHYDRATE ISOMER" D PDB ? 95Z "CARBOHYDRATE RING" pyranose PDB ? 95Z "CARBOHYDRATE ANOMER" alpha PDB ? 95Z "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 95Z "Create component" 2017-04-25 EBI 95Z "Initial release" 2017-12-27 RCSB 95Z "Modify name" 2017-12-30 EBI 95Z "Other modification" 2019-08-12 RCSB 95Z "Other modification" 2019-12-19 RCSB 95Z "Other modification" 2020-07-03 RCSB 95Z "Modify name" 2020-07-17 RCSB 95Z "Modify synonyms" 2020-07-17 RCSB 95Z "Modify atom id" 2020-07-17 RCSB 95Z "Modify component atom id" 2020-07-17 RCSB ##