data_BM7 # _chem_comp.id BM7 _chem_comp.name 2-acetamido-2-deoxy-beta-D-mannopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-acetyl-beta-D-mannosamine; 2-acetamido-2-deoxy-beta-D-mannose; 2-acetamido-2-deoxy-D-mannose; 2-acetamido-2-deoxy-mannose; 2-(acetylamino)-2-deoxy-beta-D-mannopyranose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-13 _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 221.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BM7 _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 4ZHT _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 BM7 N-acetyl-beta-D-mannosamine PDB ? 2 BM7 2-acetamido-2-deoxy-beta-D-mannose PDB ? 3 BM7 2-acetamido-2-deoxy-D-mannose PDB ? 4 BM7 2-acetamido-2-deoxy-mannose PDB ? 5 BM7 "2-(acetylamino)-2-deoxy-beta-D-mannopyranose" 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 BM7 C1 C1 C 0 1 N N R 21.134 42.552 4.006 0.203 -0.949 1.143 C1 BM7 1 BM7 O1 O1 O 0 1 N Y N 20.945 43.850 3.470 1.198 -1.975 1.112 O1 BM7 2 BM7 C2 C2 C 0 1 N N S 22.633 42.116 3.913 0.850 0.400 0.818 C2 BM7 3 BM7 N2 N2 N 0 1 N N N 23.778 42.989 4.228 1.500 0.328 -0.493 N2 BM7 4 BM7 C7 C7 C 0 1 N N N 24.100 44.103 3.560 2.755 -0.153 -0.598 C7 BM7 5 BM7 O7 O7 O 0 1 N N N 23.307 44.778 2.935 3.346 -0.525 0.394 O7 BM7 6 BM7 C8 C8 C 0 1 N N N 25.570 44.397 3.461 3.424 -0.227 -1.946 C8 BM7 7 BM7 C3 C3 C 0 1 N N R 22.810 40.785 4.663 -0.232 1.484 0.794 C3 BM7 8 BM7 O3 O3 O 0 1 N N N 24.198 40.433 4.811 0.352 2.733 0.419 O3 BM7 9 BM7 C4 C4 C 0 1 N N S 22.014 40.683 5.983 -1.307 1.094 -0.226 C4 BM7 10 BM7 O4 O4 O 0 1 N N N 22.155 39.362 6.517 -2.358 2.062 -0.205 O4 BM7 11 BM7 C5 C5 C 0 1 N N R 20.520 41.103 5.794 -1.871 -0.282 0.140 C5 BM7 12 BM7 C6 C6 C 0 1 N N N 19.735 40.859 7.088 -2.902 -0.705 -0.908 C6 BM7 13 BM7 O6 O6 O 0 1 N N N 18.514 41.594 7.243 -3.513 -1.933 -0.507 O6 BM7 14 BM7 O5 O5 O 0 1 N N N 20.435 42.444 5.272 -0.808 -1.237 0.174 O5 BM7 15 BM7 H1 H1 H 0 1 N N N 20.610 41.867 3.323 -0.245 -0.908 2.135 H1 BM7 16 BM7 HO1 H2 H 0 1 N Y N 21.789 44.231 3.258 0.858 -2.859 1.308 HO1 BM7 17 BM7 H2 H3 H 0 1 N N N 22.766 41.849 2.854 1.592 0.641 1.579 H2 BM7 18 BM7 HN2 H4 H 0 1 N N N 24.358 42.729 5.000 1.028 0.626 -1.286 HN2 BM7 19 BM7 H81 H5 H 0 1 N N N 25.729 45.249 2.783 2.743 0.149 -2.710 H81 BM7 20 BM7 H82 H6 H 0 1 N N N 25.962 44.644 4.458 4.330 0.379 -1.936 H82 BM7 21 BM7 H83 H7 H 0 1 N N N 26.095 43.513 3.069 3.682 -1.262 -2.167 H83 BM7 22 BM7 H3 H8 H 0 1 N N N 22.369 40.023 4.004 -0.681 1.572 1.783 H3 BM7 23 BM7 HO3 H9 H 0 1 N Y N 24.268 39.608 5.277 -0.278 3.466 0.384 HO3 BM7 24 BM7 H4 H10 H 0 1 N N N 22.462 41.397 6.689 -0.867 1.055 -1.222 H4 BM7 25 BM7 HO4 H11 H 0 1 N Y N 21.667 39.295 7.329 -3.075 1.877 -0.827 HO4 BM7 26 BM7 H5 H12 H 0 1 N N N 20.101 40.422 5.038 -2.346 -0.231 1.119 H5 BM7 27 BM7 H61 H13 H 0 1 N N N 19.488 39.788 7.133 -3.666 0.068 -0.998 H61 BM7 28 BM7 H62 H14 H 0 1 N N N 20.391 41.119 7.931 -2.409 -0.842 -1.870 H62 BM7 29 BM7 HO6 H15 H 0 1 N Y N 18.111 41.369 8.073 -4.179 -2.262 -1.125 HO6 BM7 30 # # 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 BM7 O7 C7 DOUB N N 1 BM7 C8 C7 SING N N 2 BM7 O1 C1 SING N N 3 BM7 C7 N2 SING N N 4 BM7 C2 C1 SING N N 5 BM7 C2 N2 SING N N 6 BM7 C2 C3 SING N N 7 BM7 C1 O5 SING N N 8 BM7 C3 O3 SING N N 9 BM7 C3 C4 SING N N 10 BM7 O5 C5 SING N N 11 BM7 C5 C4 SING N N 12 BM7 C5 C6 SING N N 13 BM7 C4 O4 SING N N 14 BM7 C6 O6 SING N N 15 BM7 C1 H1 SING N N 16 BM7 O1 HO1 SING N N 17 BM7 C2 H2 SING N N 18 BM7 N2 HN2 SING N N 19 BM7 C8 H81 SING N N 20 BM7 C8 H82 SING N N 21 BM7 C8 H83 SING N N 22 BM7 C3 H3 SING N N 23 BM7 O3 HO3 SING N N 24 BM7 C4 H4 SING N N 25 BM7 O4 HO4 SING N N 26 BM7 C5 H5 SING N N 27 BM7 C6 H61 SING N N 28 BM7 C6 H62 SING N N 29 BM7 O6 HO6 SING N N 30 # # 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 BM7 SMILES ACDLabs 12.01 "C1(OC(C(C(C1NC(=O)C)O)O)CO)O" BM7 InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1" BM7 InChIKey InChI 1.03 OVRNDRQMDRJTHS-OZRXBMAMSA-N BM7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" BM7 SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" BM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O" BM7 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NC1C(C(C(OC1O)CO)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 BM7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-beta-D-mannopyranose" BM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide" BM7 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpNAcb BM7 "COMMON NAME" GMML 1.0 N-acetyl-b-D-mannopyranosamine BM7 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-ManpNAc BM7 "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 ManNAc # # 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 BM7 "CARBOHYDRATE ISOMER" D PDB ? BM7 "CARBOHYDRATE RING" pyranose PDB ? BM7 "CARBOHYDRATE ANOMER" beta PDB ? BM7 "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 BM7 "Create component" 2015-05-13 PDBJ BM7 "Initial release" 2016-06-01 RCSB BM7 "Other modification" 2019-08-12 RCSB BM7 "Other modification" 2019-12-19 RCSB BM7 "Other modification" 2020-07-03 RCSB BM7 "Modify name" 2020-07-17 RCSB BM7 "Modify synonyms" 2020-07-17 RCSB BM7 "Modify atom id" 2020-07-17 RCSB BM7 "Modify component atom id" 2020-07-17 RCSB ##