data_1TE
#

_chem_comp.id                                   1TE
_chem_comp.name                                 TEBIPENEM
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C16 H21 N3 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-05-09
_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                       383.486
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1TE
_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       4QB8
_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
1TE  OAU  OAU  O  0  1  N  N  N  -10.138   6.286  -3.376  -1.050  -3.585   0.413  OAU  1TE   1  
1TE  CAL  CAL  C  0  1  N  N  N  -10.325   7.263  -3.953  -1.766  -2.738  -0.343  CAL  1TE   2  
1TE  OAV  OAV  O  0  1  N  N  N  -10.960   7.305  -4.897  -2.211  -3.105  -1.405  OAV  1TE   3  
1TE  CAG  CAG  C  0  1  N  N  S   -9.801   8.467  -3.365  -2.015  -1.329   0.131  CAG  1TE   4  
1TE  NAA  NAA  N  0  1  N  N  N  -10.167   9.612  -4.098  -3.260  -0.800  -0.463  NAA  1TE   5  
1TE  CAE  CAE  C  0  1  N  N  N  -10.938  10.575  -4.573  -4.294  -0.522   0.345  CAE  1TE   6  
1TE  OAT  OAT  O  0  1  N  N  N  -12.165  10.462  -4.539  -5.070  -1.215   0.969  OAT  1TE   7  
1TE  CAD  CAD  C  0  1  N  N  S   -9.703  11.616  -4.621  -4.137   0.962   0.194  CAD  1TE   8  
1TE  CAJ  CAJ  C  0  1  N  N  R   -9.699  12.647  -5.473  -5.354   1.656  -0.421  CAJ  1TE   9  
1TE  CAK  CAK  C  0  1  N  N  N   -8.344  13.335  -5.735  -6.428   1.846   0.652  CAK  1TE  10  
1TE  OAW  OAW  O  0  1  N  N  N  -10.053  12.212  -6.765  -4.965   2.931  -0.936  OAW  1TE  11  
1TE  CAF  CAF  C  0  1  N  N  S   -8.878  10.635  -4.225  -3.054   0.606  -0.814  CAF  1TE  12  
1TE  CAI  CAI  C  0  1  N  N  R   -8.014   9.893  -3.533  -1.623   0.985  -0.381  CAI  1TE  13  
1TE  CAS  CAS  C  0  1  N  N  N   -8.199  10.507  -2.189  -1.626   1.606   1.017  CAS  1TE  14  
1TE  CAH  CAH  C  0  1  N  N  R   -8.423   8.430  -3.376  -0.895  -0.386  -0.372  CAH  1TE  15  
1TE  SAX  SAX  S  0  1  N  N  N   -8.093   7.490  -1.924   0.510  -0.368   0.776  SAX  1TE  16  
1TE  CAM  CAM  C  0  1  N  N  N   -6.523   8.210  -1.536   1.669   0.780  -0.015  CAM  1TE  17  
1TE  CAN  CAN  C  0  1  N  N  N   -5.571   7.834  -2.637   2.690   0.105  -0.942  CAN  1TE  18  
1TE  CAO  CAO  C  0  1  N  N  N   -5.721   7.373  -0.582   2.909   1.104   0.830  CAO  1TE  19  
1TE  NAB  NAB  N  0  1  N  N  N   -4.890   6.949  -1.670   3.557  -0.081   0.236  NAB  1TE  20  
1TE  CAP  CAP  C  0  1  Y  N  N   -3.835   6.148  -1.708   4.882   0.181  -0.076  CAP  1TE  21  
1TE  NAC  NAC  N  0  1  Y  N  N   -2.920   6.115  -2.667   5.312   0.547  -1.243  NAC  1TE  22  
1TE  CAR  CAR  C  0  1  Y  N  N   -1.963   5.225  -2.460   6.611   0.756  -1.362  CAR  1TE  23  
1TE  CAQ  CAQ  C  0  1  Y  N  N   -2.092   4.522  -1.325   7.310   0.556  -0.245  CAQ  1TE  24  
1TE  SAY  SAY  S  0  1  Y  N  N   -3.475   5.065  -0.562   6.186   0.075   1.024  SAY  1TE  25  
1TE  H1   H1   H  0  1  N  N  N  -10.586   5.570  -3.811  -0.917  -4.477   0.067  H1   1TE  26  
1TE  H2   H2   H  0  1  N  N  N  -10.169   8.555  -2.332  -2.073  -1.302   1.219  H2   1TE  27  
1TE  H3   H3   H  0  1  N  N  N   -9.879  12.136  -3.668  -3.763   1.461   1.088  H3   1TE  28  
1TE  H4   H4   H  0  1  N  N  N  -10.407  13.421  -5.142  -5.752   1.043  -1.229  H4   1TE  29  
1TE  H5   H5   H  0  1  N  N  N   -7.944  13.730  -4.790  -6.029   2.459   1.461  H5   1TE  30  
1TE  H6   H6   H  0  1  N  N  N   -7.637  12.604  -6.155  -7.295   2.341   0.215  H6   1TE  31  
1TE  H7   H7   H  0  1  N  N  N   -8.484  14.161  -6.447  -6.724   0.874   1.046  H7   1TE  32  
1TE  H8   H8   H  0  1  N  N  N  -10.890  11.763  -6.730  -4.600   3.530  -0.271  H8   1TE  33  
1TE  H9   H9   H  0  1  N  N  N   -8.571  10.302  -5.228  -3.292   0.862  -1.846  H9   1TE  34  
1TE  H10  H10  H  0  1  N  N  N   -6.972   9.976  -3.875  -1.167   1.661  -1.104  H10  1TE  35  
1TE  H11  H11  H  0  1  N  N  N   -7.543  10.005  -1.463  -2.031   0.889   1.732  H11  1TE  36  
1TE  H12  H12  H  0  1  N  N  N   -7.944  11.576  -2.236  -0.606   1.866   1.301  H12  1TE  37  
1TE  H13  H13  H  0  1  N  N  N   -9.247  10.394  -1.876  -2.243   2.504   1.015  H13  1TE  38  
1TE  H14  H14  H  0  1  N  N  N   -8.038   7.848  -4.226  -0.573  -0.665  -1.375  H14  1TE  39  
1TE  H15  H15  H  0  1  N  N  N   -6.603   9.282  -1.301   1.182   1.655  -0.445  H15  1TE  40  
1TE  H16  H16  H  0  1  N  N  N   -4.954   8.664  -3.011   2.333  -0.832  -1.371  H16  1TE  41  
1TE  H17  H17  H  0  1  N  N  N   -6.037   7.312  -3.486   3.110   0.778  -1.689  H17  1TE  42  
1TE  H18  H18  H  0  1  N  N  N   -6.290   6.561  -0.107   3.389   2.043   0.556  H18  1TE  43  
1TE  H19  H19  H  0  1  N  N  N   -5.192   7.951   0.190   2.739   1.015   1.903  H19  1TE  44  
1TE  H20  H20  H  0  1  N  N  N   -1.145   5.077  -3.149   7.070   1.062  -2.291  H20  1TE  45  
1TE  H21  H21  H  0  1  N  N  N   -1.426   3.749  -0.971   8.378   0.672  -0.135  H21  1TE  46  
#   #
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
1TE  OAW  CAJ  SING  N  N   1  
1TE  CAK  CAJ  SING  N  N   2  
1TE  CAJ  CAD  SING  N  N   3  
1TE  OAV  CAL  DOUB  N  N   4  
1TE  CAD  CAE  SING  N  N   5  
1TE  CAD  CAF  SING  N  N   6  
1TE  CAE  OAT  DOUB  N  N   7  
1TE  CAE  NAA  SING  N  N   8  
1TE  CAF  NAA  SING  N  N   9  
1TE  CAF  CAI  SING  N  N  10  
1TE  NAA  CAG  SING  N  N  11  
1TE  CAL  OAU  SING  N  N  12  
1TE  CAL  CAG  SING  N  N  13  
1TE  CAI  CAH  SING  N  N  14  
1TE  CAI  CAS  SING  N  N  15  
1TE  CAH  CAG  SING  N  N  16  
1TE  CAH  SAX  SING  N  N  17  
1TE  NAC  CAR  SING  Y  N  18  
1TE  NAC  CAP  DOUB  Y  N  19  
1TE  CAN  NAB  SING  N  N  20  
1TE  CAN  CAM  SING  N  N  21  
1TE  CAR  CAQ  DOUB  Y  N  22  
1TE  SAX  CAM  SING  N  N  23  
1TE  CAP  NAB  SING  N  N  24  
1TE  CAP  SAY  SING  Y  N  25  
1TE  NAB  CAO  SING  N  N  26  
1TE  CAM  CAO  SING  N  N  27  
1TE  CAQ  SAY  SING  Y  N  28  
1TE  OAU  H1   SING  N  N  29  
1TE  CAG  H2   SING  N  N  30  
1TE  CAD  H3   SING  N  N  31  
1TE  CAJ  H4   SING  N  N  32  
1TE  CAK  H5   SING  N  N  33  
1TE  CAK  H6   SING  N  N  34  
1TE  CAK  H7   SING  N  N  35  
1TE  OAW  H8   SING  N  N  36  
1TE  CAF  H9   SING  N  N  37  
1TE  CAI  H10  SING  N  N  38  
1TE  CAS  H11  SING  N  N  39  
1TE  CAS  H12  SING  N  N  40  
1TE  CAS  H13  SING  N  N  41  
1TE  CAH  H14  SING  N  N  42  
1TE  CAM  H15  SING  N  N  43  
1TE  CAN  H16  SING  N  N  44  
1TE  CAN  H17  SING  N  N  45  
1TE  CAO  H18  SING  N  N  46  
1TE  CAO  H19  SING  N  N  47  
1TE  CAR  H20  SING  N  N  48  
1TE  CAQ  H21  SING  N  N  49  
#   #
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
1TE  SMILES            ACDLabs               12.01  "O=C(O)C4N1C(=O)C(C(O)C)C1C(C)C4SC3CN(c2nccs2)C3"  
1TE  InChI             InChI                 1.03   "InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h3-4,7-13,20H,5-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-,12-,13-/m1/s1"  
1TE  InChIKey          InChI                 1.03   YKLAKHLDAXNBOF-IOJHDDLYSA-N  
1TE  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)[C@@H](SC3CN(C3)c4sccn4)[C@@H](N2C1=O)C(O)=O"  
1TE  SMILES            CACTVS                3.385  "C[CH](O)[CH]1[CH]2[CH](C)[CH](SC3CN(C3)c4sccn4)[CH](N2C1=O)C(O)=O"  
1TE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C[C@@H]1[C@@H]2[C@H](C(=O)N2[C@H]([C@@H]1SC3CN(C3)c4nccs4)C(=O)O)[C@@H](C)O"  
1TE  SMILES            "OpenEye OEToolkits"  1.7.6  "CC1C2C(C(=O)N2C(C1SC3CN(C3)c4nccs4)C(=O)O)C(C)O"  
#   #
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
1TE  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"  
1TE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2S,3R,4R,5S,6S)-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]heptane-2-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
1TE  "Create component"  2014-05-09  RCSB  
1TE  "Initial release"   2014-08-20  RCSB  
1TE  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     1TE
_pdbx_chem_comp_synonyms.name        "(2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
