data_AMU # _chem_comp.id AMU _chem_comp.name "N-acetyl-beta-muramic acid" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H19 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-acetyl-muramic acid; BETA-N-ACETYLMURAMIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2024-09-27 _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 293.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AMU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1D0K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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 AMU "N-acetyl-muramic acid" PDB ? 2 AMU "BETA-N-ACETYLMURAMIC ACID" 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 AMU C1 C1 C 0 1 N N R N N N 3.559 20.977 11.230 -1.394 0.451 -1.565 C1 AMU 1 AMU C2 C2 C 0 1 N N R N N N 3.379 22.460 11.489 -0.851 -0.137 -0.260 C2 AMU 2 AMU C3 C3 C 0 1 N N R N N N 4.663 23.332 11.476 0.660 0.106 -0.194 C3 AMU 3 AMU C4 C4 C 0 1 N N S N N N 5.710 22.651 12.360 1.304 -0.434 -1.475 C4 AMU 4 AMU C5 C5 C 0 1 N N R N N N 5.882 21.162 11.889 0.598 0.179 -2.686 C5 AMU 5 AMU C6 C6 C 0 1 N N N N N N 6.885 20.387 12.722 1.255 -0.329 -3.971 C6 AMU 6 AMU C7 C7 C 0 1 N N N N N N 1.372 23.564 10.510 -2.647 -0.011 1.381 C7 AMU 7 AMU C8 C8 C 0 1 N N N N N N 0.806 24.014 9.177 -3.324 0.652 2.553 C8 AMU 8 AMU C9 C9 C 0 1 N N R N N N 3.954 25.666 11.141 1.409 0.416 1.952 C9 AMU 9 AMU C10 C10 C 0 1 N N N N N N 2.819 26.554 11.635 1.262 -0.218 3.310 C10 AMU 10 AMU C11 C11 C 0 1 N N N N N N 5.212 26.479 10.864 2.814 1.006 1.814 C11 AMU 11 AMU O1 O1 O 0 1 N Y N N N N 2.357 20.350 11.634 -2.808 0.252 -1.623 O1 AMU 12 AMU O3 O3 O 0 1 N N N N N N 4.174 24.560 12.027 1.205 -0.570 0.939 O3 AMU 13 AMU O4 O4 O 0 1 N N N N N N 6.956 23.349 12.359 2.689 -0.084 -1.499 O4 AMU 14 AMU O5 O5 O 0 1 N N N N N N 4.635 20.485 11.999 -0.779 -0.190 -2.681 O5 AMU 15 AMU O6 O6 O 0 1 N N N N N N 6.259 20.015 13.938 0.596 0.242 -5.102 O6 AMU 16 AMU O7 O7 O 0 1 N N N N N N 0.790 23.733 11.583 -3.126 -1.011 0.891 O7 AMU 17 AMU O10 O10 O 0 1 N N N N N N 2.407 27.485 10.945 1.009 -1.396 3.402 O10 AMU 18 AMU O11 O11 O 0 1 N N N N N N 2.281 26.213 12.804 1.412 0.523 4.418 O11 AMU 19 AMU N2 N2 N 0 1 N N N N N N 2.566 22.994 10.414 -1.509 0.507 0.878 N2 AMU 20 AMU H1 H1 H 0 1 N N N N N N 3.779 20.777 10.155 -1.176 1.519 -1.597 H1 AMU 21 AMU H2 H2 H 0 1 N N N N N N 2.949 22.513 12.516 -1.046 -1.209 -0.235 H2 AMU 22 AMU H3 H3 H 0 1 N N N N N N 5.156 23.484 10.487 0.855 1.175 -0.110 H3 AMU 23 AMU H4 H4 H 0 1 N N N N N N 5.352 22.667 13.415 1.202 -1.519 -1.505 H4 AMU 24 AMU H5 H5 H 0 1 N N N N N N 6.250 21.206 10.837 0.682 1.265 -2.642 H5 AMU 25 AMU H61 H61 H 0 1 N N N N N N 7.314 19.515 12.175 2.307 -0.043 -3.979 H61 AMU 26 AMU H62 H62 H 0 1 N N N N N N 7.835 20.948 12.882 1.174 -1.416 -4.014 H62 AMU 27 AMU H81 H81 H 0 1 N N N N N N 1.332 23.861 8.206 -4.222 0.093 2.817 H81 AMU 28 AMU H82 H82 H 0 1 N N N N N N -0.209 23.563 9.078 -2.643 0.668 3.404 H82 AMU 29 AMU H83 H83 H 0 1 N N N N N N 0.578 25.102 9.263 -3.596 1.673 2.285 H83 AMU 30 AMU H9 H9 H 0 1 N N N N N N 3.652 25.221 10.163 0.670 1.209 1.840 H9 AMU 31 AMU H111 H111 H 0 0 N N N N N N 6.042 25.829 10.502 3.554 0.216 1.941 H111 AMU 32 AMU H112 H112 H 0 0 N N N N N N 5.010 27.316 10.156 2.925 1.452 0.825 H112 AMU 33 AMU H113 H113 H 0 0 N N N N N N 5.517 27.076 11.754 2.964 1.770 2.576 H113 AMU 34 AMU HO1 HO1 H 0 1 N Y N N N N 2.469 19.420 11.471 -3.111 0.642 -2.454 HO1 AMU 35 AMU HO4 HO4 H 0 1 N Y N N N N 7.606 22.926 12.907 3.054 -0.443 -2.319 HO4 AMU 36 AMU HO6 HO6 H 0 1 N Y N N N N 6.887 19.529 14.459 1.040 -0.103 -5.888 HO6 AMU 37 AMU HO11 HO11 H 0 0 N N N N N N 1.573 26.766 13.112 1.318 0.116 5.290 HO11 AMU 38 AMU HN2 HN2 H 0 1 N N N N N N 2.881 22.964 9.444 -1.126 1.308 1.270 HN2 AMU 39 # 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 AMU C1 C2 SING N N 1 AMU C1 O1 SING N N 2 AMU C1 O5 SING N N 3 AMU C1 H1 SING N N 4 AMU C2 C3 SING N N 5 AMU C2 N2 SING N N 6 AMU C2 H2 SING N N 7 AMU C3 C4 SING N N 8 AMU C3 O3 SING N N 9 AMU C3 H3 SING N N 10 AMU C4 C5 SING N N 11 AMU C4 O4 SING N N 12 AMU C4 H4 SING N N 13 AMU C5 C6 SING N N 14 AMU C5 O5 SING N N 15 AMU C5 H5 SING N N 16 AMU C6 O6 SING N N 17 AMU C6 H61 SING N N 18 AMU C6 H62 SING N N 19 AMU C7 C8 SING N N 20 AMU C7 O7 DOUB N N 21 AMU C7 N2 SING N N 22 AMU C8 H81 SING N N 23 AMU C8 H82 SING N N 24 AMU C8 H83 SING N N 25 AMU C9 C10 SING N N 26 AMU C9 C11 SING N N 27 AMU C9 O3 SING N N 28 AMU C9 H9 SING N N 29 AMU C10 O10 DOUB N N 30 AMU C10 O11 SING N N 31 AMU C11 H111 SING N N 32 AMU C11 H112 SING N N 33 AMU C11 H113 SING N N 34 AMU O1 HO1 SING N N 35 AMU O4 HO4 SING N N 36 AMU O6 HO6 SING N N 37 AMU O11 HO11 SING N N 38 AMU N2 HN2 SING N N 39 # 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 AMU SMILES ACDLabs 10.04 "O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C" AMU SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O" AMU SMILES CACTVS 3.341 "C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O" AMU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C" AMU SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C" AMU InChI InChI 1.03 "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1" AMU InChIKey InChI 1.03 MNLRQHMNZILYPY-YVNCZSHWSA-N # 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 AMU "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" AMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid" AMU "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpNAc3 AMU "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 MurNAc # 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 AMU "CARBOHYDRATE ISOMER" D PDB ? AMU "CARBOHYDRATE RING" pyranose PDB ? AMU "CARBOHYDRATE ANOMER" beta PDB ? AMU "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 AMU "Create component" 1999-07-08 RCSB AMU "Modify descriptor" 2011-06-04 RCSB AMU "Modify leaving atom flag" 2013-07-09 EBI AMU "Other modification" 2019-08-12 RCSB AMU "Other modification" 2019-12-19 RCSB AMU "Other modification" 2020-07-03 RCSB AMU "Modify name" 2020-07-17 RCSB AMU "Modify synonyms" 2020-07-17 RCSB AMU "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id AMU _pdbx_chem_comp_pcm.modified_residue_id ALA _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category Carbohydrate _pdbx_chem_comp_pcm.position "Amino-acid backbone" _pdbx_chem_comp_pcm.polypeptide_position N-terminal _pdbx_chem_comp_pcm.comp_id_linking_atom C10 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom N _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #