data_E9O
#

_chem_comp.id                                   E9O
_chem_comp.name                                 "(2~{S},3~{S},4~{R},5~{R})-2-nonyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H29 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-25
_chem_comp.pdbx_modified_date                   2021-01-22
_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                       287.395
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E9O
_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       6LDC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
E9O  C2   C1   C  0  1  N  N  N  -1.164  -13.554  -54.307    3.108   2.298   0.228  C2   E9O   1  
E9O  C3   C2   C  0  1  N  N  R  -2.616  -13.074  -54.315    4.362   1.577  -0.272  C3   E9O   2  
E9O  O3   O1   O  0  1  N  N  N  -3.252  -13.545  -55.515    5.524   2.209   0.270  O3   E9O   3  
E9O  N    N1   N  0  1  N  N  N  -0.554  -13.417  -52.987    1.914   1.637  -0.313  N    E9O   4  
E9O  C7   C3   C  0  1  N  N  S  -1.332  -13.815  -51.824    1.825   0.244   0.145  C7   E9O   5  
E9O  C5   C4   C  0  1  N  N  S  -2.654  -13.058  -51.828    3.040  -0.538  -0.357  C5   E9O   6  
E9O  C6   C5   C  0  1  N  N  N  -3.455  -13.318  -50.573    2.960  -1.961   0.131  C6   E9O   7  
E9O  O62  O2   O  0  1  N  N  N  -3.394  -14.492  -49.937    3.925  -2.836  -0.189  O62  E9O   8  
E9O  C4   C6   C  0  1  N  N  R  -3.381  -13.543  -53.074    4.318   0.115   0.178  C4   E9O   9  
E9O  O4   O3   O  0  1  N  N  N  -4.708  -13.023  -53.057    5.458  -0.577  -0.333  O4   E9O  10  
E9O  O61  O4   O  0  1  N  N  N  -4.184  -12.452  -50.106    2.026  -2.314   0.811  O61  E9O  11  
E9O  C8   C7   C  0  1  N  N  N  -0.520  -13.601  -50.561    0.547  -0.392  -0.404  C8   E9O  12  
E9O  C9   C8   C  0  1  N  N  N   0.517  -14.708  -50.482   -0.672   0.310   0.197  C9   E9O  13  
E9O  C10  C9   C  0  1  N  N  N   1.325  -14.531  -49.217   -1.951  -0.326  -0.352  C10  E9O  14  
E9O  C1   C10  C  0  1  N  N  N   2.306  -15.677  -49.026   -3.169   0.376   0.249  C1   E9O  15  
E9O  C11  C11  C  0  1  N  N  N   3.271  -15.283  -47.922   -4.448  -0.260  -0.300  C11  E9O  16  
E9O  C12  C12  C  0  1  N  N  N   3.382  -16.369  -46.862   -5.666   0.442   0.301  C12  E9O  17  
E9O  C13  C13  C  0  1  N  N  N   4.258  -15.862  -45.722   -6.945  -0.194  -0.248  C13  E9O  18  
E9O  C14  C14  C  0  1  N  N  N   4.788  -17.019  -44.888   -8.163   0.508   0.354  C14  E9O  19  
E9O  C15  C15  C  0  1  N  N  N   5.560  -16.505  -43.697   -9.442  -0.128  -0.196  C15  E9O  20  
E9O  H1   H1   H  0  1  N  N  N  -1.138  -14.613  -54.603    3.080   2.266   1.317  H1   E9O  21  
E9O  H2   H2   H  0  1  N  N  N  -0.588  -12.957  -55.029    3.130   3.336  -0.104  H2   E9O  22  
E9O  H3   H3   H  0  1  N  N  N  -2.611  -11.974  -54.316    4.398   1.622  -1.361  H3   E9O  23  
E9O  H4   H4   H  0  1  N  N  N  -4.156  -13.252  -55.531    5.615   3.141   0.027  H4   E9O  24  
E9O  H5   H5   H  0  1  N  N  N   0.281  -13.968  -52.988    1.078   2.150  -0.075  H5   E9O  25  
E9O  H7   H7   H  0  1  N  N  N  -1.559  -14.889  -51.902    1.803   0.221   1.235  H7   E9O  26  
E9O  H8   H8   H  0  1  N  N  N  -2.455  -11.980  -51.919    3.055  -0.527  -1.447  H8   E9O  27  
E9O  H9   H9   H  0  1  N  N  N  -3.961  -14.470  -49.175    3.830  -3.738   0.147  H9   E9O  28  
E9O  H10  H10  H  0  1  N  N  N  -3.404  -14.643  -53.067    4.323   0.069   1.268  H10  E9O  29  
E9O  H11  H11  H  0  1  N  N  N  -5.159  -13.329  -52.279    6.305  -0.214  -0.038  H11  E9O  30  
E9O  H12  H12  H  0  1  N  N  N  -0.020  -12.622  -50.599    0.527  -0.289  -1.489  H12  E9O  31  
E9O  H13  H13  H  0  1  N  N  N  -1.179  -13.642  -49.681    0.524  -1.449  -0.139  H13  E9O  32  
E9O  H14  H14  H  0  1  N  N  N   0.013  -15.686  -50.465   -0.652   0.208   1.282  H14  E9O  33  
E9O  H15  H15  H  0  1  N  N  N   1.183  -14.654  -51.356   -0.650   1.367  -0.068  H15  E9O  34  
E9O  H16  H16  H  0  1  N  N  N   1.885  -13.586  -49.278   -1.970  -0.223  -1.437  H16  E9O  35  
E9O  H17  H17  H  0  1  N  N  N   0.641  -14.497  -48.356   -1.973  -1.383  -0.087  H17  E9O  36  
E9O  H18  H18  H  0  1  N  N  N   1.763  -16.590  -48.740   -3.149   0.273   1.334  H18  E9O  37  
E9O  H19  H19  H  0  1  N  N  N   2.859  -15.856  -49.960   -3.147   1.433  -0.016  H19  E9O  38  
E9O  H20  H20  H  0  1  N  N  N   4.265  -15.110  -48.361   -4.468  -0.157  -1.385  H20  E9O  39  
E9O  H21  H21  H  0  1  N  N  N   2.913  -14.357  -47.448   -4.470  -1.317  -0.035  H21  E9O  40  
E9O  H22  H22  H  0  1  N  N  N   2.381  -16.613  -46.477   -5.647   0.340   1.386  H22  E9O  41  
E9O  H23  H23  H  0  1  N  N  N   3.835  -17.270  -47.303   -5.644   1.499   0.036  H23  E9O  42  
E9O  H24  H24  H  0  1  N  N  N   5.107  -15.302  -46.142   -6.965  -0.091  -1.333  H24  E9O  43  
E9O  H25  H25  H  0  1  N  N  N   3.663  -15.197  -45.079   -6.967  -1.251   0.018  H25  E9O  44  
E9O  H26  H26  H  0  1  N  N  N   3.942  -17.628  -44.535   -8.144   0.405   1.439  H26  E9O  45  
E9O  H27  H27  H  0  1  N  N  N   5.452  -17.638  -45.509   -8.141   1.565   0.088  H27  E9O  46  
E9O  H28  H28  H  0  1  N  N  N   5.934  -17.355  -43.108  -10.310   0.372   0.233  H28  E9O  47  
E9O  H29  H29  H  0  1  N  N  N   6.409  -15.898  -44.045   -9.462  -0.025  -1.281  H29  E9O  48  
E9O  H30  H30  H  0  1  N  N  N   4.899  -15.887  -43.071   -9.464  -1.185   0.070  H30  E9O  49  
#   #
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
E9O  O3   C3   SING  N  N   1  
E9O  C3   C2   SING  N  N   2  
E9O  C3   C4   SING  N  N   3  
E9O  C2   N    SING  N  N   4  
E9O  C4   O4   SING  N  N   5  
E9O  C4   C5   SING  N  N   6  
E9O  N    C7   SING  N  N   7  
E9O  C5   C7   SING  N  N   8  
E9O  C5   C6   SING  N  N   9  
E9O  C7   C8   SING  N  N  10  
E9O  C6   O61  DOUB  N  N  11  
E9O  C6   O62  SING  N  N  12  
E9O  C8   C9   SING  N  N  13  
E9O  C9   C10  SING  N  N  14  
E9O  C10  C1   SING  N  N  15  
E9O  C1   C11  SING  N  N  16  
E9O  C11  C12  SING  N  N  17  
E9O  C12  C13  SING  N  N  18  
E9O  C13  C14  SING  N  N  19  
E9O  C14  C15  SING  N  N  20  
E9O  C2   H1   SING  N  N  21  
E9O  C2   H2   SING  N  N  22  
E9O  C3   H3   SING  N  N  23  
E9O  O3   H4   SING  N  N  24  
E9O  N    H5   SING  N  N  25  
E9O  C7   H7   SING  N  N  26  
E9O  C5   H8   SING  N  N  27  
E9O  O62  H9   SING  N  N  28  
E9O  C4   H10  SING  N  N  29  
E9O  O4   H11  SING  N  N  30  
E9O  C8   H12  SING  N  N  31  
E9O  C8   H13  SING  N  N  32  
E9O  C9   H14  SING  N  N  33  
E9O  C9   H15  SING  N  N  34  
E9O  C10  H16  SING  N  N  35  
E9O  C10  H17  SING  N  N  36  
E9O  C1   H18  SING  N  N  37  
E9O  C1   H19  SING  N  N  38  
E9O  C11  H20  SING  N  N  39  
E9O  C11  H21  SING  N  N  40  
E9O  C12  H22  SING  N  N  41  
E9O  C12  H23  SING  N  N  42  
E9O  C13  H24  SING  N  N  43  
E9O  C13  H25  SING  N  N  44  
E9O  C14  H26  SING  N  N  45  
E9O  C14  H27  SING  N  N  46  
E9O  C15  H28  SING  N  N  47  
E9O  C15  H29  SING  N  N  48  
E9O  C15  H30  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
E9O  InChI             InChI                 1.03   "InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-9-11-13(15(19)20)14(18)12(17)10-16-11/h11-14,16-18H,2-10H2,1H3,(H,19,20)/t11-,12+,13-,14-/m0/s1"  
E9O  InChIKey          InChI                 1.03   PFGVLKMJAGVUAN-CRWXNKLISA-N  
E9O  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O"  
E9O  SMILES            CACTVS                3.385  "CCCCCCCCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O"  
E9O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCCC[C@H]1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O"  
E9O  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCC1C(C(C(CN1)O)O)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          E9O
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S},3~{S},4~{R},5~{R})-2-nonyl-4,5-bis(oxidanyl)piperidine-3-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
E9O  "Create component"  2019-11-25  PDBJ  
E9O  "Initial release"   2021-01-27  RCSB  
##
