data_MUR # _chem_comp.id MUR _chem_comp.name "beta-muramic acid" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H17 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "muramic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 251.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUR _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 1LOD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MUR _pdbx_chem_comp_synonyms.name "muramic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 MUR C1 C1 C 0 1 N N R -8.910 43.175 3.974 -1.641 0.340 -1.567 C1 MUR 1 MUR O1 O1 O 0 1 N Y N -9.329 44.498 4.094 -3.020 0.063 -1.818 O1 MUR 2 MUR C2 C2 C 0 1 N N R -7.460 43.205 4.105 -1.258 -0.193 -0.184 C2 MUR 3 MUR N2 N2 N 0 1 N N N -7.013 44.132 3.179 -2.102 0.437 0.838 N2 MUR 4 MUR C3 C3 C 0 1 N N R -6.867 41.855 3.836 0.212 0.137 0.088 C3 MUR 5 MUR O3 O3 O 0 1 N N N -5.452 42.018 4.006 0.625 -0.485 1.306 O3 MUR 6 MUR C4 C4 C 0 1 N N S -7.562 40.960 4.874 1.061 -0.391 -1.073 C4 MUR 7 MUR O4 O4 O 0 1 N N N -7.218 39.597 4.743 2.416 0.035 -0.917 O4 MUR 8 MUR C5 C5 C 0 1 N N R -9.112 41.052 4.797 0.501 0.154 -2.388 C5 MUR 9 MUR O5 O5 O 0 1 N N N -9.506 42.393 4.967 -0.842 -0.289 -2.566 O5 MUR 10 MUR C6 C6 C 0 1 N N N -9.932 40.245 5.800 1.360 -0.345 -3.552 C6 MUR 11 MUR O6 O6 O 0 1 N N N -9.876 40.879 7.067 0.845 0.172 -4.780 O6 MUR 12 MUR C7 C7 C 0 1 N N R -4.436 41.999 3.000 0.372 0.450 2.355 C7 MUR 13 MUR C8 C8 C 0 1 N N N -3.978 43.438 2.739 0.069 -0.293 3.630 C8 MUR 14 MUR O8 O8 O 0 1 N N N -3.000 43.900 3.345 0.069 -1.501 3.639 O8 MUR 15 MUR O9 O9 O 0 1 N N N -4.695 44.183 2.051 -0.201 0.386 4.756 O9 MUR 16 MUR C9 C9 C 0 1 N N N -3.262 41.312 3.700 1.606 1.332 2.561 C9 MUR 17 MUR H1 H1 H 0 1 N N N -9.205 42.723 2.998 -1.476 1.417 -1.597 H1 MUR 18 MUR HO1 HO1 H 0 1 N Y N -10.274 44.478 4.008 -3.220 0.415 -2.696 HO1 MUR 19 MUR H2 H2 H 0 1 N N N -7.154 43.482 5.140 -1.400 -1.273 -0.159 H2 MUR 20 MUR HN21 HN21 H 0 0 N N N -5.997 44.153 3.270 -3.056 0.193 0.618 HN21 MUR 21 MUR HN22 HN22 H 0 0 N Y N -7.449 45.048 3.277 -1.882 -0.013 1.714 HN22 MUR 22 MUR H3 H3 H 0 1 N N N -7.010 41.406 2.825 0.336 1.217 0.169 H3 MUR 23 MUR H4 H4 H 0 1 N N N -7.200 41.348 5.854 1.021 -1.480 -1.083 H4 MUR 24 MUR HO4 HO4 H 0 1 N Y N -7.647 39.043 5.384 2.909 -0.316 -1.671 HO4 MUR 25 MUR H5 H5 H 0 1 N N N -9.329 40.611 3.796 0.522 1.244 -2.364 H5 MUR 26 MUR H61 H61 H 0 1 N N N -10.979 40.080 5.455 2.387 -0.006 -3.417 H61 MUR 27 MUR H62 H62 H 0 1 N N N -9.612 39.177 5.846 1.337 -1.434 -3.578 H62 MUR 28 MUR HO6 HO6 H 0 1 N Y N -10.386 40.376 7.691 1.413 -0.165 -5.486 HO6 MUR 29 MUR H7 H7 H 0 1 N N N -4.776 41.518 2.053 -0.479 1.075 2.087 H7 MUR 30 MUR HO9 HO9 H 0 1 N N N -4.411 45.075 1.889 -0.396 -0.090 5.574 HO9 MUR 31 MUR H91 H91 H 0 1 N N N -2.469 41.297 2.915 2.458 0.708 2.829 H91 MUR 32 MUR H92 H92 H 0 1 N N N -2.953 41.785 4.661 1.826 1.870 1.638 H92 MUR 33 MUR H93 H93 H 0 1 N N N -3.501 40.314 4.135 1.413 2.046 3.361 H93 MUR 34 # # 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 MUR C1 O1 SING N N 1 MUR C1 C2 SING N N 2 MUR C1 O5 SING N N 3 MUR C1 H1 SING N N 4 MUR O1 HO1 SING N N 5 MUR C2 N2 SING N N 6 MUR C2 C3 SING N N 7 MUR C2 H2 SING N N 8 MUR N2 HN21 SING N N 9 MUR N2 HN22 SING N N 10 MUR C3 O3 SING N N 11 MUR C3 C4 SING N N 12 MUR C3 H3 SING N N 13 MUR O3 C7 SING N N 14 MUR C4 O4 SING N N 15 MUR C4 C5 SING N N 16 MUR C4 H4 SING N N 17 MUR O4 HO4 SING N N 18 MUR C5 O5 SING N N 19 MUR C5 C6 SING N N 20 MUR C5 H5 SING N N 21 MUR C6 O6 SING N N 22 MUR C6 H61 SING N N 23 MUR C6 H62 SING N N 24 MUR O6 HO6 SING N N 25 MUR C7 C8 SING N N 26 MUR C7 C9 SING N N 27 MUR C7 H7 SING N N 28 MUR C8 O8 DOUB N N 29 MUR C8 O9 SING N N 30 MUR O9 HO9 SING N N 31 MUR C9 H91 SING N N 32 MUR C9 H92 SING N N 33 MUR C9 H93 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 MUR SMILES ACDLabs 10.04 "O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C" MUR SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O" MUR SMILES CACTVS 3.341 "C[CH](O[CH]1[CH](N)[CH](O)O[CH](CO)[CH]1O)C(O)=O" MUR 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)N" MUR SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N" MUR InChI InChI 1.03 "InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1" MUR InChIKey InChI 1.03 MSFSPUZXLOGKHJ-KTZFPWNASA-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 MUR "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" MUR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(2R,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid" MUR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpN3 MUR "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Mur # # 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 MUR "CARBOHYDRATE ISOMER" D PDB ? MUR "CARBOHYDRATE RING" pyranose PDB ? MUR "CARBOHYDRATE ANOMER" beta PDB ? MUR "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 MUR "Create component" 1999-07-08 RCSB MUR "Modify descriptor" 2011-06-04 RCSB MUR "Other modification" 2019-08-12 RCSB MUR "Other modification" 2019-12-19 RCSB MUR "Other modification" 2020-07-03 RCSB MUR "Modify name" 2020-07-17 RCSB MUR "Modify synonyms" 2020-07-17 RCSB ##