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        ?
##
