data_0MU # _chem_comp.id 0MU _chem_comp.name "(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H23 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CEPHALOSPORIN C, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 417.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PWD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 0MU S1 S1 S 0 1 N N N 17.953 -13.276 41.289 -2.681 -2.900 0.451 S1 0MU 1 0MU C2 C2 C 0 1 N N N 18.473 -12.144 42.625 -4.208 -2.024 -0.019 C2 0MU 2 0MU C3 C3 C 0 1 N N S 19.244 -10.909 42.138 -4.077 -0.572 0.447 C3 0MU 3 0MU "C3'" "C3'" C 0 1 N N N 20.186 -10.406 42.980 -5.213 0.251 -0.162 "C3'" 0MU 4 0MU C4 C4 C 0 1 N N N 18.820 -10.203 40.903 -2.773 0.023 0.040 C4 0MU 5 0MU "C4'" "C4'" C 0 1 N N N 19.421 -8.968 40.282 -2.734 1.505 0.058 "C4'" 0MU 6 0MU O4A O4A O 0 1 N N N 18.681 -8.084 39.877 -2.502 2.093 1.095 O4A 0MU 7 0MU O4B O4B O 0 1 N N N 20.743 -8.861 40.094 -2.956 2.199 -1.074 O4B 0MU 8 0MU N5 N5 N 0 1 N N N 18.276 -10.917 39.998 -1.711 -0.522 -0.314 N5 0MU 9 0MU C6 C6 C 0 1 N N R 17.303 -11.994 40.232 -1.434 -1.945 -0.465 C6 0MU 10 0MU C7 C7 C 0 1 N N R 16.916 -12.537 38.844 -0.043 -2.256 0.090 C7 0MU 11 0MU C8 C8 C 0 1 N N N 16.541 -11.368 37.962 0.293 -3.701 -0.176 C8 0MU 12 0MU O9 O9 O 0 1 N N N 17.208 -10.795 37.219 1.260 -3.983 -0.843 O9 0MU 13 0MU N10 N10 N 0 1 N N N 18.004 -13.203 38.151 0.947 -1.396 -0.563 N10 0MU 14 0MU C11 C11 C 0 1 N N N 18.077 -14.567 38.174 2.106 -1.107 0.061 C11 0MU 15 0MU O12 O12 O 0 1 N N N 17.176 -15.275 38.520 2.330 -1.559 1.164 O12 0MU 16 0MU C13 C13 C 0 1 N N N 19.291 -15.151 37.464 3.125 -0.223 -0.612 C13 0MU 17 0MU C14 C14 C 0 1 N N N 20.074 -16.064 38.409 4.339 -0.056 0.304 C14 0MU 18 0MU C15 C15 C 0 1 N N N 19.279 -16.769 39.546 5.373 0.842 -0.379 C15 0MU 19 0MU C16 C16 C 0 1 N N R 20.070 -16.871 40.875 6.587 1.009 0.537 C16 0MU 20 0MU N17 N17 N 0 1 N N N 19.572 -17.928 41.799 7.253 -0.289 0.709 N17 0MU 21 0MU C18 C18 C 0 1 N N N 21.493 -17.349 40.503 7.550 1.990 -0.080 C18 0MU 22 0MU O19 O19 O 0 1 N N N 22.353 -16.401 40.113 8.523 1.589 -0.675 O19 0MU 23 0MU O20 O20 O 0 1 N N N 21.826 -18.473 40.558 7.328 3.309 0.030 O20 0MU 24 0MU H1 H1 H 0 1 N N N 17.573 -11.801 43.157 -4.333 -2.055 -1.101 H1 0MU 25 0MU H3 H3 H 0 1 N N N 19.931 -9.866 43.904 -5.082 0.308 -1.242 H3 0MU 26 0MU H4 H4 H 0 1 N N N 21.192 -10.841 43.075 -6.168 -0.224 0.063 H4 0MU 27 0MU H6 H6 H 0 1 N N N 20.934 -8.050 39.637 -2.920 3.163 -1.013 H6 0MU 28 0MU H9 H9 H 0 1 N N N 16.407 -11.598 40.732 -1.474 -2.214 -1.520 H9 0MU 29 0MU H10 H10 H 0 1 N N N 16.055 -13.213 38.947 -0.030 -2.072 1.165 H10 0MU 30 0MU H11 H11 H 0 1 N N N 15.519 -11.028 38.039 -0.331 -4.483 0.230 H11 0MU 31 0MU H12 H12 H 0 1 N N N 18.693 -12.669 37.662 0.768 -1.034 -1.446 H12 0MU 32 0MU H13 H13 H 0 1 N N N 18.956 -15.733 36.593 3.438 -0.679 -1.551 H13 0MU 33 0MU H14 H14 H 0 1 N N N 19.944 -14.331 37.129 2.683 0.753 -0.811 H14 0MU 34 0MU H15 H15 H 0 1 N N N 20.541 -16.850 37.797 4.026 0.400 1.243 H15 0MU 35 0MU H16 H16 H 0 1 N N N 20.857 -15.454 38.883 4.781 -1.032 0.503 H16 0MU 36 0MU H17 H17 H 0 1 N N N 18.356 -16.200 39.732 5.686 0.386 -1.318 H17 0MU 37 0MU H18 H18 H 0 1 N N N 19.022 -17.786 39.214 4.931 1.818 -0.578 H18 0MU 38 0MU H19 H19 H 0 1 N N N 20.111 -15.891 41.374 6.261 1.382 1.508 H19 0MU 39 0MU H20 H20 H 0 1 N N N 20.128 -17.934 42.630 6.649 -0.946 1.180 H20 0MU 40 0MU H21 H21 H 0 1 N N N 18.619 -17.740 42.037 7.564 -0.656 -0.178 H21 0MU 41 0MU H23 H23 H 0 1 N N N 22.736 -18.548 40.294 7.973 3.899 -0.383 H23 0MU 42 0MU O3 O3 O 0 1 N N N ? ? ? -5.195 1.590 0.399 O3 0MU 43 0MU C12 C12 C 0 1 N N N ? ? ? -6.135 2.445 -0.034 C12 0MU 44 0MU O1 O1 O 0 1 N N N ? ? ? -6.946 2.087 -0.854 O1 0MU 45 0MU C1 C1 C 0 1 N N N ? ? ? -6.179 3.852 0.504 C1 0MU 46 0MU H2 H2 H 0 1 N N N ? ? ? -5.562 4.499 -0.120 H2 0MU 47 0MU H8 H8 H 0 1 N N N ? ? ? -7.208 4.213 0.496 H8 0MU 48 0MU H22 H22 H 0 1 N N N ? ? ? -5.798 3.863 1.526 H22 0MU 49 0MU H24 H24 H 0 1 N N N 19.119 -12.702 43.319 -5.065 -2.492 0.465 H24 0MU 50 0MU H25 H25 H 0 1 N N N 19.978 -11.522 41.595 -4.157 -0.539 1.534 H25 0MU 51 # # 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 0MU O9 C8 DOUB N N 1 0MU C13 C11 SING N N 2 0MU C13 C14 SING N N 3 0MU C8 C7 SING N N 4 0MU N10 C11 SING N N 5 0MU N10 C7 SING N N 6 0MU C11 O12 DOUB N N 7 0MU C14 C15 SING N N 8 0MU C7 C6 SING N N 9 0MU C15 C16 SING N N 10 0MU O4A "C4'" DOUB N N 11 0MU N5 C6 SING N N 12 0MU N5 C4 DOUB N N 13 0MU O4B "C4'" SING N N 14 0MU O19 C18 DOUB N N 15 0MU C6 S1 SING N N 16 0MU "C4'" C4 SING N N 17 0MU C18 O20 SING N N 18 0MU C18 C16 SING N N 19 0MU C16 N17 SING N N 20 0MU C4 C3 SING N N 21 0MU S1 C2 SING N N 22 0MU C3 C2 SING N N 23 0MU C3 "C3'" SING N N 24 0MU C2 H1 SING N N 25 0MU "C3'" H3 SING N N 26 0MU "C3'" H4 SING N N 27 0MU O4B H6 SING N N 28 0MU C6 H9 SING N N 29 0MU C7 H10 SING N N 30 0MU C8 H11 SING N N 31 0MU N10 H12 SING N N 32 0MU C13 H13 SING N N 33 0MU C13 H14 SING N N 34 0MU C14 H15 SING N N 35 0MU C14 H16 SING N N 36 0MU C15 H17 SING N N 37 0MU C15 H18 SING N N 38 0MU C16 H19 SING N N 39 0MU N17 H20 SING N N 40 0MU N17 H21 SING N N 41 0MU O20 H23 SING N N 42 0MU O3 "C3'" SING N N 43 0MU O3 C12 SING N N 44 0MU C12 O1 DOUB N N 45 0MU C12 C1 SING N N 46 0MU C1 H2 SING N N 47 0MU C1 H8 SING N N 48 0MU C1 H22 SING N N 49 0MU C2 H24 SING N N 50 0MU C3 H25 SING N N 51 # # 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 0MU InChI InChI 1.03 "InChI=1S/C16H23N3O8S/c1-8(21)27-6-9-7-28-14(19-13(9)16(25)26)11(5-20)18-12(22)4-2-3-10(17)15(23)24/h5,9-11,14H,2-4,6-7,17H2,1H3,(H,18,22)(H,23,24)(H,25,26)/t9-,10+,11+,14+/m0/s1" 0MU InChIKey InChI 1.03 KPDUYBJZYVMEKK-ICUOPCATSA-N 0MU SMILES_CANONICAL CACTVS 3.370 "CC(=O)OC[C@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C=O" 0MU SMILES CACTVS 3.370 "CC(=O)OC[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C=O" 0MU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)OCC1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)CCC[C@H](C(=O)O)N" 0MU SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)OCC1CSC(N=C1C(=O)O)C(C=O)NC(=O)CCCC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 0MU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0MU "Create component" 2012-03-05 RCSB 0MU "Modify linking type" 2012-03-05 RCSB 0MU "Initial release" 2017-07-12 RCSB 0MU "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0MU _pdbx_chem_comp_synonyms.name "CEPHALOSPORIN C, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##