data_ET5
#

_chem_comp.id                                   ET5
_chem_comp.name                                 "(3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H14 N4 O7 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-11
_chem_comp.pdbx_modified_date                   2019-05-17
_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                       334.306
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ET5
_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       6G9S
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
ET5  N1   N1   N  0  1  N  N  N   9.053  37.582  44.162  -2.702   0.734  -0.284  N1   ET5   1  
ET5  C1   C1   C  0  1  N  N  N   7.852  37.068  43.526  -1.408   1.342  -0.638  C1   ET5   2  
ET5  C2   C2   C  0  1  N  N  N   8.771  36.222  46.124  -4.105  -1.241   0.086  C2   ET5   3  
ET5  C3   C3   C  0  1  Y  N  N   3.801  39.781  46.761   2.226  -2.939   1.032  C3   ET5   4  
ET5  C7   C4   C  0  1  N  N  S   8.894  37.660  45.608  -2.934  -0.655  -0.705  C7   ET5   5  
ET5  C8   C5   C  0  1  N  N  N   7.612  38.399  45.931  -1.694  -1.464  -0.440  C8   ET5   6  
ET5  C9   C6   C  0  1  N  N  N   6.661  38.563  44.998  -0.538  -0.929  -0.112  C9   ET5   7  
ET5  C10  C7   C  0  1  N  N  R   6.923  38.275  43.553  -0.304   0.543   0.057  C10  ET5   8  
ET5  C11  C8   C  0  1  Y  N  N   5.316  39.075  45.367   0.601  -1.835   0.102  C11  ET5   9  
ET5  C12  C9   C  0  1  Y  N  N   4.198  39.386  44.610   1.196  -2.627  -0.831  C12  ET5  10  
ET5  C13  C10  C  0  1  N  N  N  10.148  37.976  43.503  -3.635   1.422   0.405  C13  ET5  11  
ET5  N3   N2   N  0  1  N  N  N   9.985  35.392  45.869  -5.371  -0.775  -0.496  N3   ET5  12  
ET5  N4   N3   N  0  1  N  N  N   7.558  39.444  42.887   0.996   0.899  -0.528  N4   ET5  13  
ET5  N5   N4   N  0  1  Y  N  N   3.274  39.814  45.506   2.188  -3.291  -0.222  N5   ET5  14  
ET5  O3   O1   O  0  1  N  N  N   6.689  40.479  42.748   2.068   0.769   0.459  O3   ET5  15  
ET5  O4   O2   O  0  1  N  N  N   6.949  41.757  44.900   3.514   2.639  -0.186  O4   ET5  16  
ET5  O5   O3   O  0  1  N  N  N   8.130  42.479  42.937   4.377   0.753   0.934  O5   ET5  17  
ET5  O6   O4   O  0  1  N  N  N   5.733  42.741  43.071   3.504   0.621  -1.404  O6   ET5  18  
ET5  O7   O5   O  0  1  Y  N  N   5.100  39.311  46.700   1.257  -2.043   1.266  O7   ET5  19  
ET5  O8   O6   O  0  1  N  N  N  10.979  38.786  43.905  -4.730   0.933   0.600  O8   ET5  20  
ET5  S1   S1   S  0  1  N  N  N   6.877  41.865  43.422   3.448   1.123  -0.076  S1   ET5  21  
ET5  H1   H1   H  0  1  N  N  N   7.429  36.228  44.096  -1.267   1.304  -1.719  H1   ET5  22  
ET5  H2   H2   H  0  1  N  N  N   8.055  36.746  42.494  -1.383   2.378  -0.300  H2   ET5  23  
ET5  H3   H3   H  0  1  N  N  N   8.594  36.255  47.209  -4.064  -2.329   0.043  H3   ET5  24  
ET5  H4   H4   H  0  1  N  N  N   7.913  35.746  45.627  -4.041  -0.916   1.125  H4   ET5  25  
ET5  H5   H5   H  0  1  N  N  N   3.285  40.076  47.663   2.924  -3.313   1.767  H5   ET5  26  
ET5  H6   H6   H  0  1  N  N  N   9.754  38.160  46.078  -3.164  -0.679  -1.770  H6   ET5  27  
ET5  H7   H7   H  0  1  N  N  N   7.461  38.798  46.923  -1.756  -2.539  -0.524  H7   ET5  28  
ET5  H8   H8   H  0  1  N  N  N   5.980  38.022  43.047  -0.297   0.786   1.120  H8   ET5  29  
ET5  H9   H9   H  0  1  N  N  N   4.086  39.305  43.539   0.917  -2.707  -1.871  H9   ET5  30  
ET5  H11  H11  H  0  1  N  N  N   9.840  34.470  46.228  -5.426  -1.008  -1.476  H11  ET5  31  
ET5  H12  H12  H  0  1  N  N  N  10.155  35.343  44.885  -6.160  -1.148   0.010  H12  ET5  32  
ET5  H14  H14  H  0  1  N  N  N   7.878  39.166  41.981   0.974   1.829  -0.918  H14  ET5  33  
ET5  H13  H13  H  0  1  N  N  N   7.780  42.105  45.203   4.357   2.973  -0.520  H13  ET5  34  
ET5  OXT  OXT  O  0  1  N  Y  N       ?       ?       ?  -3.352   2.651   0.877  OXT  ET5  35  
ET5  H10  H10  H  0  1  N  N  N       ?       ?       ?  -2.445   2.966   0.766  H10  ET5  36  
#   #
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
ET5  O3   N4   SING  N  N   1  
ET5  O3   S1   SING  N  N   2  
ET5  N4   C10  SING  N  N   3  
ET5  O5   S1   DOUB  N  N   4  
ET5  O6   S1   DOUB  N  N   5  
ET5  S1   O4   SING  N  N   6  
ET5  C13  O8   DOUB  N  N   7  
ET5  C13  N1   SING  N  N   8  
ET5  C1   C10  SING  N  N   9  
ET5  C1   N1   SING  N  N  10  
ET5  C10  C9   SING  N  N  11  
ET5  N1   C7   SING  N  N  12  
ET5  C12  C11  DOUB  Y  N  13  
ET5  C12  N5   SING  Y  N  14  
ET5  C9   C11  SING  N  N  15  
ET5  C9   C8   DOUB  N  N  16  
ET5  C11  O7   SING  Y  N  17  
ET5  N5   C3   DOUB  Y  N  18  
ET5  C7   C8   SING  N  N  19  
ET5  C7   C2   SING  N  N  20  
ET5  N3   C2   SING  N  N  21  
ET5  O7   C3   SING  Y  N  22  
ET5  C1   H1   SING  N  N  23  
ET5  C1   H2   SING  N  N  24  
ET5  C2   H3   SING  N  N  25  
ET5  C2   H4   SING  N  N  26  
ET5  C3   H5   SING  N  N  27  
ET5  C7   H6   SING  N  N  28  
ET5  C8   H7   SING  N  N  29  
ET5  C10  H8   SING  N  N  30  
ET5  C12  H9   SING  N  N  31  
ET5  N3   H11  SING  N  N  32  
ET5  N3   H12  SING  N  N  33  
ET5  N4   H14  SING  N  N  34  
ET5  O4   H13  SING  N  N  35  
ET5  C13  OXT  SING  N  N  36  
ET5  OXT  H10  SING  N  N  37  
#   #
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
ET5  InChI             InChI                 1.03   "InChI=1S/C10H14N4O7S/c11-2-6-1-7(9-3-12-5-20-9)8(4-14(6)10(15)16)13-21-22(17,18)19/h1,3,5-6,8,13H,2,4,11H2,(H,15,16)(H,17,18,19)/t6-,8-/m0/s1"  
ET5  InChIKey          InChI                 1.03   ABKLGTMGWHFUKR-XPUUQOCRSA-N  
ET5  SMILES_CANONICAL  CACTVS                3.385  "NC[C@@H]1C=C([C@H](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2"  
ET5  SMILES            CACTVS                3.385  "NC[CH]1C=C([CH](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2"  
ET5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1c(ocn1)C2=C[C@H](N(C[C@@H]2NOS(=O)(=O)O)C(=O)O)CN"  
ET5  SMILES            "OpenEye OEToolkits"  2.0.6  "c1c(ocn1)C2=CC(N(CC2NOS(=O)(=O)O)C(=O)O)CN"  
#
_pdbx_chem_comp_identifier.comp_id          ET5
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-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
ET5  "Create component"  2018-04-11  EBI   
ET5  "Initial release"   2019-05-22  RCSB  
##
