data_MDP # _chem_comp.id MDP _chem_comp.name "N-carboxyl-N-methyl-beta-muramic acid" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H19 N O9" _chem_comp.mon_nstd_parent_comp_id MUR _chem_comp.pdbx_synonyms "N-CARBOXY-N-METHYL-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 309.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MDP _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 1LOC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MDP _pdbx_chem_comp_synonyms.name "N-CARBOXY-N-METHYL-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 MDP C1 C1 C 0 1 N N S 38.509 51.366 49.701 -1.734 -1.471 -0.155 C1 MDP 1 MDP O1 O1 O 0 1 N Y N 39.508 52.255 49.953 -1.984 -2.725 -0.792 O1 MDP 2 MDP C2 C2 C 0 1 N N R 37.354 51.885 48.839 -0.426 -0.880 -0.688 C2 MDP 3 MDP N2 N2 N 0 1 N N N 37.459 53.326 48.889 0.687 -1.771 -0.352 N2 MDP 4 MDP C3 C3 C 0 1 N N R 36.337 51.049 49.632 -0.195 0.491 -0.045 C3 MDP 5 MDP O3 O3 O 0 1 N N N 34.971 51.313 49.226 0.985 1.083 -0.591 O3 MDP 6 MDP C4 C4 C 0 1 N N S 36.653 49.551 49.424 -1.401 1.390 -0.337 C4 MDP 7 MDP O4 O4 O 0 1 N N N 35.819 48.823 50.339 -1.230 2.648 0.319 O4 MDP 8 MDP C5 C5 C 0 1 N N R 38.140 49.206 49.710 -2.671 0.711 0.182 C5 MDP 9 MDP O5 O5 O 0 1 N N N 38.944 50.205 49.112 -2.809 -0.572 -0.432 O5 MDP 10 MDP C6 C6 C 0 1 N N N 38.716 47.868 49.275 -3.887 1.574 -0.159 C6 MDP 11 MDP O6 O6 O 0 1 N N N 38.768 47.891 47.880 -5.058 1.000 0.426 O6 MDP 12 MDP C7 C7 C 0 1 N N R 34.270 52.244 50.078 2.050 1.232 0.350 C7 MDP 13 MDP C8 C8 C 0 1 N N N 33.523 53.255 49.197 3.370 1.206 -0.376 C8 MDP 14 MDP O8 O8 O 0 1 N N N 32.398 53.684 49.477 3.394 1.165 -1.584 O8 MDP 15 MDP O9 O9 O 0 1 N N N 33.756 53.084 47.889 4.519 1.229 0.318 O9 MDP 16 MDP C9 C9 C 0 1 N N N 33.430 51.490 51.138 1.898 2.565 1.085 C9 MDP 17 MDP C10 C10 C 0 1 N N N 37.096 54.258 48.008 0.960 -2.053 0.937 C10 MDP 18 MDP O10 O10 O 0 1 N N N 37.102 55.463 48.297 0.282 -1.568 1.821 O10 MDP 19 MDP O11 O11 O 0 1 N N N 37.190 53.998 46.811 1.983 -2.872 1.245 O11 MDP 20 MDP C11 C11 C 0 1 N N N 37.136 53.889 50.204 1.504 -2.356 -1.418 C11 MDP 21 MDP H1 H1 H 0 1 N N N 38.134 51.181 50.719 -1.653 -1.620 0.922 H1 MDP 22 MDP HO1 HO1 H 0 1 N Y N 40.172 51.841 50.491 -2.799 -3.158 -0.502 HO1 MDP 23 MDP H2 H2 H 0 1 N N N 37.194 51.774 47.756 -0.491 -0.769 -1.770 H2 MDP 24 MDP H3 H3 H 0 1 N N N 36.424 51.326 50.693 -0.079 0.374 1.033 H3 MDP 25 MDP H4 H4 H 0 1 N N N 36.464 49.287 48.373 -1.485 1.548 -1.412 H4 MDP 26 MDP HO4 HO4 H 0 1 N Y N 35.982 47.892 50.244 -1.958 3.268 0.177 HO4 MDP 27 MDP H5 H5 H 0 1 N N N 38.153 49.147 50.808 -2.603 0.590 1.263 H5 MDP 28 MDP H61 H61 H 0 1 N N N 39.723 47.729 49.695 -3.741 2.580 0.234 H61 MDP 29 MDP H62 H62 H 0 1 N N N 38.076 47.043 49.622 -4.008 1.620 -1.242 H62 MDP 30 MDP HO6 HO6 H 0 1 N Y N 39.124 47.069 47.562 -5.869 1.496 0.250 HO6 MDP 31 MDP H7 H7 H 0 1 N N N 34.961 52.845 50.687 2.015 0.414 1.070 H7 MDP 32 MDP HO9 HO9 H 0 1 N N N 32.984 53.333 47.394 5.340 1.211 -0.192 HO9 MDP 33 MDP H91 H91 H 0 1 N N N 32.905 52.217 51.775 2.756 2.719 1.740 H91 MDP 34 MDP H92 H92 H 0 1 N N N 32.694 50.847 50.633 1.846 3.377 0.359 H92 MDP 35 MDP H93 H93 H 0 1 N N N 34.094 50.870 51.759 0.985 2.551 1.679 H93 MDP 36 MDP H11 H11 H 0 1 N N N 37.252 54.806 46.315 2.139 -3.045 2.184 H11 MDP 37 MDP H111 H111 H 0 0 N N N 37.236 54.984 50.169 2.340 -1.694 -1.641 H111 MDP 38 MDP H112 H112 H 0 0 N N N 36.103 53.624 50.472 1.883 -3.326 -1.095 H112 MDP 39 MDP H113 H113 H 0 0 N N N 37.827 53.481 50.957 0.895 -2.485 -2.313 H113 MDP 40 # # 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 MDP C1 O1 SING N N 1 MDP C1 C2 SING N N 2 MDP C1 O5 SING N N 3 MDP C1 H1 SING N N 4 MDP O1 HO1 SING N N 5 MDP C2 N2 SING N N 6 MDP C2 C3 SING N N 7 MDP C2 H2 SING N N 8 MDP N2 C10 SING N N 9 MDP N2 C11 SING N N 10 MDP C3 O3 SING N N 11 MDP C3 C4 SING N N 12 MDP C3 H3 SING N N 13 MDP O3 C7 SING N N 14 MDP C4 O4 SING N N 15 MDP C4 C5 SING N N 16 MDP C4 H4 SING N N 17 MDP O4 HO4 SING N N 18 MDP C5 O5 SING N N 19 MDP C5 C6 SING N N 20 MDP C5 H5 SING N N 21 MDP C6 O6 SING N N 22 MDP C6 H61 SING N N 23 MDP C6 H62 SING N N 24 MDP O6 HO6 SING N N 25 MDP C7 C8 SING N N 26 MDP C7 C9 SING N N 27 MDP C7 H7 SING N N 28 MDP C8 O8 DOUB N N 29 MDP C8 O9 SING N N 30 MDP O9 HO9 SING N N 31 MDP C9 H91 SING N N 32 MDP C9 H92 SING N N 33 MDP C9 H93 SING N N 34 MDP C10 O10 DOUB N N 35 MDP C10 O11 SING N N 36 MDP O11 H11 SING N N 37 MDP C11 H111 SING N N 38 MDP C11 H112 SING N N 39 MDP C11 H113 SING N N 40 # # 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 MDP SMILES ACDLabs 11.02 "O=C(O)C(OC1C(O)C(OC(O)C1N(C(=O)O)C)CO)C" MDP SMILES_CANONICAL CACTVS 3.352 "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N(C)C(O)=O)C(O)=O" MDP SMILES CACTVS 3.352 "C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1N(C)C(O)=O)C(O)=O" MDP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)N(C)C(=O)O" MDP SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N(C)C(=O)O" MDP InChI InChI 1.03 "InChI=1S/C11H19NO9/c1-4(9(15)16)20-8-6(12(2)11(18)19)10(17)21-5(3-13)7(8)14/h4-8,10,13-14,17H,3H2,1-2H3,(H,15,16)(H,18,19)/t4-,5-,6-,7-,8-,10-/m1/s1" MDP InChIKey InChI 1.03 PVOFHMJNZUCTDT-MXGCPANSSA-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 MDP "SYSTEMATIC NAME" ACDLabs 11.02 "3-O-[(1R)-1-carboxyethyl]-2-[carboxy(methyl)amino]-2-deoxy-alpha-D-glucopyranose" MDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-[(2R,3R,4R,5S,6R)-3-[carboxy(methyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid" # _pdbx_chem_comp_related.comp_id MDP _pdbx_chem_comp_related.related_comp_id MUR _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 MDP C1 MUR C1 "Carbohydrate core" 2 MDP C2 MUR C2 "Carbohydrate core" 3 MDP C3 MUR C3 "Carbohydrate core" 4 MDP C4 MUR C4 "Carbohydrate core" 5 MDP C5 MUR C5 "Carbohydrate core" 6 MDP C6 MUR C6 "Carbohydrate core" 7 MDP C7 MUR C7 "Carbohydrate core" 8 MDP C8 MUR C8 "Carbohydrate core" 9 MDP C9 MUR C9 "Carbohydrate core" 10 MDP N2 MUR N2 "Carbohydrate core" 11 MDP O1 MUR O1 "Carbohydrate core" 12 MDP O3 MUR O3 "Carbohydrate core" 13 MDP O4 MUR O4 "Carbohydrate core" 14 MDP O5 MUR O5 "Carbohydrate core" 15 MDP O6 MUR O6 "Carbohydrate core" 16 MDP O8 MUR O8 "Carbohydrate core" 17 MDP O9 MUR O9 "Carbohydrate core" 18 MDP H1 MUR H1 "Carbohydrate core" 19 MDP H2 MUR H2 "Carbohydrate core" 20 MDP H3 MUR H3 "Carbohydrate core" 21 MDP H4 MUR H4 "Carbohydrate core" 22 MDP H5 MUR H5 "Carbohydrate core" 23 MDP H61 MUR H61 "Carbohydrate core" 24 MDP H62 MUR H62 "Carbohydrate core" 25 MDP H7 MUR H7 "Carbohydrate core" 26 MDP H91 MUR H91 "Carbohydrate core" 27 MDP H92 MUR H92 "Carbohydrate core" 28 MDP H93 MUR H93 "Carbohydrate core" 29 MDP HO1 MUR HO1 "Carbohydrate core" 30 MDP HO4 MUR HO4 "Carbohydrate core" 31 MDP HO6 MUR HO6 "Carbohydrate core" 32 MDP HO9 MUR HO9 "Carbohydrate core" # # 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 MDP "CARBOHYDRATE ISOMER" D PDB ? MDP "CARBOHYDRATE RING" pyranose PDB ? MDP "CARBOHYDRATE ANOMER" beta PDB ? MDP "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 MDP "Create component" 1999-07-08 RCSB MDP "Modify descriptor" 2011-06-04 RCSB MDP "Other modification" 2020-07-03 RCSB MDP "Modify parent residue" 2020-07-17 RCSB MDP "Modify name" 2020-07-17 RCSB MDP "Modify synonyms" 2020-07-17 RCSB MDP "Modify linking type" 2020-07-17 RCSB MDP "Modify leaving atom flag" 2020-07-17 RCSB ##