data_O9N
#

_chem_comp.id                                   O9N
_chem_comp.name                                 "methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H18 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-24
_chem_comp.pdbx_modified_date                   2021-03-26
_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                       222.284
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O9N
_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       6Y4N
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
O9N  C26  C1   C  0  1  N  N  S  -4.408  22.086  13.216   0.264   0.091   0.005  C26  O9N   1  
O9N  C28  C2   C  0  1  Y  N  N  -6.884  22.565  13.595   2.650  -0.381   0.487  C28  O9N   2  
O9N  N5   N1   N  0  1  N  N  N  -4.295  23.534  13.213   0.517   1.526  -0.181  N5   O9N   3  
O9N  C27  C3   C  0  1  N  N  N  -5.858  21.707  12.887   1.248  -0.471   1.033  C27  O9N   4  
O9N  C29  C4   C  0  1  Y  N  N  -7.492  23.628  12.940   3.173  -1.427  -0.252  C29  O9N   5  
O9N  C30  C5   C  0  1  Y  N  N  -8.387  24.454  13.606   4.456  -1.342  -0.757  C30  O9N   6  
O9N  C31  C6   C  0  1  Y  N  N  -8.653  24.245  14.942   5.217  -0.211  -0.525  C31  O9N   7  
O9N  C32  C7   C  0  1  Y  N  N  -8.046  23.204  15.606   4.694   0.834   0.213  C32  O9N   8  
O9N  C33  C8   C  0  1  Y  N  N  -7.147  22.382  14.944   3.411   0.749   0.719  C33  O9N   9  
O9N  C34  C9   C  0  1  N  N  N  -3.420  21.484  12.205  -1.168  -0.113   0.506  C34  O9N  10  
O9N  C35  C10  C  0  1  N  N  S  -1.946  21.352  12.611  -2.154   0.335  -0.574  C35  O9N  11  
O9N  N6   N2   N  0  1  N  N  N  -1.250  22.618  12.813  -2.021   1.782  -0.789  N6   O9N  12  
O9N  C44  C11  C  0  1  N  N  N  -1.160  20.454  11.664  -3.560   0.021  -0.132  C44  O9N  13  
O9N  O8   O1   O  0  1  N  N  N  -0.733  19.363  11.961  -4.255   0.891   0.336  O8   O9N  14  
O9N  O9   O2   O  0  1  N  N  N  -0.974  21.036  10.479  -4.040  -1.226  -0.259  O9   O9N  15  
O9N  C45  C12  C  0  1  N  N  N  -0.340  20.246   9.442  -5.403  -1.457   0.188  C45  O9N  16  
O9N  H1   H1   H  0  1  N  N  N  -4.164  21.699  14.216   0.394  -0.427  -0.945  H1   O9N  17  
O9N  H2   H2   H  0  1  N  N  N  -4.940  23.921  13.872   0.402   2.029   0.687  H2   O9N  18  
O9N  H3   H3   H  0  1  N  N  N  -3.363  23.796  13.465   1.434   1.684  -0.572  H3   O9N  19  
O9N  H5   H5   H  0  1  N  N  N  -6.007  21.811  11.802   1.180   0.105   1.955  H5   O9N  20  
O9N  H6   H6   H  0  1  N  N  N  -6.019  20.659  13.181   1.004  -1.514   1.237  H6   O9N  21  
O9N  H7   H7   H  0  1  N  N  N  -7.266  23.814  11.900   2.578  -2.310  -0.433  H7   O9N  22  
O9N  H8   H8   H  0  1  N  N  N  -8.875  25.260  13.078   4.865  -2.159  -1.334  H8   O9N  23  
O9N  H9   H9   H  0  1  N  N  N  -9.336  24.897  15.466   6.221  -0.145  -0.919  H9   O9N  24  
O9N  H10  H10  H  0  1  N  N  N  -8.271  23.026  16.647   5.289   1.717   0.394  H10  O9N  25  
O9N  H11  H11  H  0  1  N  N  N  -6.647  21.592  15.484   3.001   1.567   1.292  H11  O9N  26  
O9N  H12  H12  H  0  1  N  N  N  -3.453  22.114  11.304  -1.327  -1.168   0.728  H12  O9N  27  
O9N  H13  H13  H  0  1  N  N  N  -3.781  20.474  11.960  -1.325   0.477   1.409  H13  O9N  28  
O9N  H14  H14  H  0  1  N  N  N  -1.949  20.836  13.582  -1.939  -0.191  -1.504  H14  O9N  29  
O9N  H15  H15  H  0  1  N  N  N  -1.779  23.194  13.436  -2.616   2.092  -1.542  H15  O9N  30  
O9N  H16  H16  H  0  1  N  N  N  -0.347  22.443  13.206  -2.215   2.293   0.059  H16  O9N  31  
O9N  H18  H18  H  0  1  N  N  N  -0.251  20.847   8.525  -5.483  -1.219   1.248  H18  O9N  32  
O9N  H19  H19  H  0  1  N  N  N   0.661  19.938   9.777  -6.083  -0.822  -0.380  H19  O9N  33  
O9N  H20  H20  H  0  1  N  N  N  -0.949  19.353   9.237  -5.665  -2.503   0.030  H20  O9N  34  
#   #
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
O9N  C45  O9   SING  N  N   1  
O9N  O9   C44  SING  N  N   2  
O9N  C44  O8   DOUB  N  N   3  
O9N  C44  C35  SING  N  N   4  
O9N  C34  C35  SING  N  N   5  
O9N  C34  C26  SING  N  N   6  
O9N  C35  N6   SING  N  N   7  
O9N  C27  C26  SING  N  N   8  
O9N  C27  C28  SING  N  N   9  
O9N  C29  C28  DOUB  Y  N  10  
O9N  C29  C30  SING  Y  N  11  
O9N  N5   C26  SING  N  N  12  
O9N  C28  C33  SING  Y  N  13  
O9N  C30  C31  DOUB  Y  N  14  
O9N  C31  C32  SING  Y  N  15  
O9N  C33  C32  DOUB  Y  N  16  
O9N  C26  H1   SING  N  N  17  
O9N  N5   H2   SING  N  N  18  
O9N  N5   H3   SING  N  N  19  
O9N  C27  H5   SING  N  N  20  
O9N  C27  H6   SING  N  N  21  
O9N  C29  H7   SING  N  N  22  
O9N  C30  H8   SING  N  N  23  
O9N  C31  H9   SING  N  N  24  
O9N  C32  H10  SING  N  N  25  
O9N  C33  H11  SING  N  N  26  
O9N  C34  H12  SING  N  N  27  
O9N  C34  H13  SING  N  N  28  
O9N  C35  H14  SING  N  N  29  
O9N  N6   H15  SING  N  N  30  
O9N  N6   H16  SING  N  N  31  
O9N  C45  H18  SING  N  N  32  
O9N  C45  H19  SING  N  N  33  
O9N  C45  H20  SING  N  N  34  
#   #
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
O9N  InChI             InChI                 1.03   "InChI=1S/C12H18N2O2/c1-16-12(15)11(14)8-10(13)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8,13-14H2,1H3/t10-,11-/m0/s1"  
O9N  InChIKey          InChI                 1.03   GXDWYXRQHBMHOS-QWRGUYRKSA-N  
O9N  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)[C@@H](N)C[C@@H](N)Cc1ccccc1"  
O9N  SMILES            CACTVS                3.385  "COC(=O)[CH](N)C[CH](N)Cc1ccccc1"  
O9N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)[C@H](C[C@H](Cc1ccccc1)N)N"  
O9N  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)C(CC(Cc1ccccc1)N)N"  
#
_pdbx_chem_comp_identifier.comp_id          O9N
_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       "methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O9N  "Create component"  2020-02-24  PDBE  
O9N  "Initial release"   2021-03-31  RCSB  
##
