data_HY9
#

_chem_comp.id                                   HY9
_chem_comp.name                                 "2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H30 N4 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-22
_chem_comp.pdbx_modified_date                   2022-02-18
_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                       386.443
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HY9
_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       7E63
_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
HY9  C3   C1   C  0  1  N  N  N  28.466  11.626  -18.128  -0.033  -3.033  -0.332  C3   HY9   1  
HY9  C4   C2   C  0  1  N  N  N  29.974  10.523  -21.339  -2.228  -1.106   0.081  C4   HY9   2  
HY9  C5   C3   C  0  1  N  N  R  32.423  11.609  -21.646  -4.393  -0.133  -0.467  C5   HY9   3  
HY9  C6   C4   C  0  1  N  N  N  26.392  11.338  -20.864   1.313  -0.020   1.046  C6   HY9   4  
HY9  C7   C5   C  0  1  N  N  N  24.561  12.456  -19.665   3.565   0.868   1.069  C7   HY9   5  
HY9  C8   C6   C  0  1  N  N  N  25.452  10.548  -18.756   1.710   2.289   0.434  C8   HY9   6  
HY9  C9   C7   C  0  1  N  N  N  24.575   9.321  -18.631   2.481   3.144  -0.539  C9   HY9   7  
HY9  C10  C8   C  0  1  N  N  N  28.443  13.026  -17.524   0.563  -4.417  -0.344  C10  HY9   8  
HY9  O3   O1   O  0  1  N  N  N  29.878   9.994  -22.427  -2.457  -1.992  -0.715  O3   HY9   9  
HY9  N2   N1   N  0  1  N  N  N  31.168  11.291  -20.931  -3.133  -0.127   0.279  N2   HY9  10  
HY9  C11  C9   C  0  1  N  N  N  32.195  12.243  -22.991  -4.184   0.537  -1.827  C11  HY9  11  
HY9  C12  C10  C  0  1  N  N  N  33.312  10.397  -21.745  -5.440   0.623   0.309  C12  HY9  12  
HY9  C27  C11  C  0  1  N  N  N  24.524  15.056  -20.261   5.626  -0.535   1.399  C27  HY9  13  
HY9  C23  C12  C  0  1  N  N  N  24.378  13.494  -20.824   4.298  -0.401   0.631  C23  HY9  14  
HY9  C24  C13  C  0  1  N  N  N  23.183  13.422  -21.353   4.661  -0.313  -0.865  C24  HY9  15  
HY9  C25  C14  C  0  1  N  N  N  22.806  14.904  -21.843   6.051  -0.991  -0.960  C25  HY9  16  
HY9  C26  C15  C  0  1  N  N  N  23.767  15.841  -21.055   6.750  -0.523   0.342  C26  HY9  17  
HY9  O2   O2   O  0  1  N  N  N  28.244  10.649  -17.418  -0.232  -2.450  -1.377  O2   HY9  18  
HY9  N1   N2   N  0  1  N  N  N  28.754  11.561  -19.531  -0.351  -2.446   0.838  N1   HY9  19  
HY9  C1   C16  C  0  1  N  N  N  27.430  10.170  -20.988   0.044  -0.119   0.196  C1   HY9  20  
HY9  C2   C17  C  0  1  N  N  S  28.816  10.396  -20.325  -0.931  -1.100   0.849  C2   HY9  21  
HY9  N4   N3   N  0  1  N  N  N  34.720  10.520  -22.024  -6.687   0.749  -0.187  N4   HY9  22  
HY9  O4   O3   O  0  1  N  N  N  24.835   8.387  -17.817   2.234   4.461  -0.617  O4   HY9  23  
HY9  N5   N4   N  0  1  N  N  N  25.162  11.158  -20.032   2.249   0.923   0.418  N5   HY9  24  
HY9  O5   O4   O  0  1  N  N  N  23.580   9.285  -19.406   3.320   2.644  -1.250  O5   HY9  25  
HY9  O8   O5   O  0  1  N  N  N  32.829   9.291  -21.574  -5.161   1.118   1.381  O8   HY9  26  
HY9  O9   O6   O  0  1  N  N  N  35.475   9.374  -22.094  -7.671   1.459   0.542  O9   HY9  27  
HY9  H1   H1   H  0  1  N  N  N  32.963  12.348  -21.035  -4.723  -1.161  -0.616  H1   HY9  28  
HY9  H2   H2   H  0  1  N  N  N  26.933  12.201  -20.449   1.055   0.335   2.044  H2   HY9  29  
HY9  H3   H3   H  0  1  N  N  N  26.054  11.573  -21.884   1.780  -1.002   1.118  H3   HY9  30  
HY9  H4   H4   H  0  1  N  N  N  25.204  12.918  -18.901   3.436   0.859   2.151  H4   HY9  31  
HY9  H5   H5   H  0  1  N  N  N  23.568  12.255  -19.236   4.149   1.742   0.781  H5   HY9  32  
HY9  H6   H6   H  0  1  N  N  N  26.512  10.259  -18.710   1.805   2.706   1.437  H6   HY9  33  
HY9  H7   H7   H  0  1  N  N  N  25.229  11.254  -17.942   0.659   2.269   0.146  H7   HY9  34  
HY9  H8   H8   H  0  1  N  N  N  28.212  12.959  -16.451   0.748  -4.725  -1.373  H8   HY9  35  
HY9  H9   H9   H  0  1  N  N  N  29.427  13.499  -17.659   1.504  -4.411   0.208  H9   HY9  36  
HY9  H10  H10  H  0  1  N  N  N  27.674  13.630  -18.027  -0.129  -5.115   0.126  H10  HY9  37  
HY9  H11  H11  H  0  1  N  N  N  31.119  11.663  -20.004  -2.950   0.581   0.916  H11  HY9  38  
HY9  H12  H12  H  0  1  N  N  N  31.543  13.122  -22.877  -3.426  -0.010  -2.388  H12  HY9  39  
HY9  H13  H13  H  0  1  N  N  N  33.160  12.555  -23.417  -5.121   0.533  -2.382  H13  HY9  40  
HY9  H14  H14  H  0  1  N  N  N  31.715  11.516  -23.663  -3.854   1.565  -1.678  H14  HY9  41  
HY9  H15  H15  H  0  1  N  N  N  25.575  15.376  -20.307   5.747   0.305   2.082  H15  HY9  42  
HY9  H16  H16  H  0  1  N  N  N  24.168  15.116  -19.222   5.644  -1.473   1.953  H16  HY9  43  
HY9  H17  H17  H  0  1  N  N  N  25.175  13.335  -21.565   3.672  -1.275   0.814  H17  HY9  44  
HY9  H18  H18  H  0  1  N  N  N  22.457  13.074  -20.604   3.931  -0.854  -1.467  H18  HY9  45  
HY9  H19  H19  H  0  1  N  N  N  23.188  12.730  -22.208   4.720   0.728  -1.183  H19  HY9  46  
HY9  H20  H20  H  0  1  N  N  N  22.967  15.006  -22.926   5.951  -2.076  -0.975  H20  HY9  47  
HY9  H21  H21  H  0  1  N  N  N  21.757  15.136  -21.605   6.594  -0.639  -1.837  H21  HY9  48  
HY9  H22  H22  H  0  1  N  N  N  24.407  16.399  -21.754   7.148   0.484   0.221  H22  HY9  49  
HY9  H23  H23  H  0  1  N  N  N  23.187  16.548  -20.444   7.543  -1.217   0.620  H23  HY9  50  
HY9  H24  H24  H  0  1  N  N  N  28.929  12.430  -19.994  -0.196  -2.914   1.674  H24  HY9  51  
HY9  H25  H25  H  0  1  N  N  N  26.983   9.276  -20.529  -0.423   0.863   0.124  H25  HY9  52  
HY9  H26  H26  H  0  1  N  N  N  27.599   9.986  -22.059   0.302  -0.473  -0.802  H26  HY9  53  
HY9  H27  H27  H  0  1  N  N  N  29.025   9.526  -19.685  -1.120  -0.794   1.878  H27  HY9  54  
HY9  H28  H28  H  0  1  N  N  N  35.138  11.418  -22.163  -6.910   0.354  -1.044  H28  HY9  55  
HY9  H29  H29  H  0  1  N  N  N  24.180   7.703  -17.899   2.753   4.968  -1.256  H29  HY9  56  
HY9  H31  H31  H  0  1  N  N  N  34.921   8.619  -21.936  -8.533   1.497   0.106  H31  HY9  57  
#   #
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
HY9  C11  C5   SING  N  N   1  
HY9  O3   C4   DOUB  N  N   2  
HY9  O9   N4   SING  N  N   3  
HY9  N4   C12  SING  N  N   4  
HY9  C25  C24  SING  N  N   5  
HY9  C25  C26  SING  N  N   6  
HY9  C12  C5   SING  N  N   7  
HY9  C12  O8   DOUB  N  N   8  
HY9  C5   N2   SING  N  N   9  
HY9  C24  C23  SING  N  N  10  
HY9  C4   N2   SING  N  N  11  
HY9  C4   C2   SING  N  N  12  
HY9  C26  C27  SING  N  N  13  
HY9  C1   C6   SING  N  N  14  
HY9  C1   C2   SING  N  N  15  
HY9  C6   N5   SING  N  N  16  
HY9  C23  C27  SING  N  N  17  
HY9  C23  C7   SING  N  N  18  
HY9  C2   N1   SING  N  N  19  
HY9  N5   C7   SING  N  N  20  
HY9  N5   C8   SING  N  N  21  
HY9  N1   C3   SING  N  N  22  
HY9  O5   C9   DOUB  N  N  23  
HY9  C8   C9   SING  N  N  24  
HY9  C9   O4   SING  N  N  25  
HY9  C3   C10  SING  N  N  26  
HY9  C3   O2   DOUB  N  N  27  
HY9  C5   H1   SING  N  N  28  
HY9  C6   H2   SING  N  N  29  
HY9  C6   H3   SING  N  N  30  
HY9  C7   H4   SING  N  N  31  
HY9  C7   H5   SING  N  N  32  
HY9  C8   H6   SING  N  N  33  
HY9  C8   H7   SING  N  N  34  
HY9  C10  H8   SING  N  N  35  
HY9  C10  H9   SING  N  N  36  
HY9  C10  H10  SING  N  N  37  
HY9  N2   H11  SING  N  N  38  
HY9  C11  H12  SING  N  N  39  
HY9  C11  H13  SING  N  N  40  
HY9  C11  H14  SING  N  N  41  
HY9  C27  H15  SING  N  N  42  
HY9  C27  H16  SING  N  N  43  
HY9  C23  H17  SING  N  N  44  
HY9  C24  H18  SING  N  N  45  
HY9  C24  H19  SING  N  N  46  
HY9  C25  H20  SING  N  N  47  
HY9  C25  H21  SING  N  N  48  
HY9  C26  H22  SING  N  N  49  
HY9  C26  H23  SING  N  N  50  
HY9  N1   H24  SING  N  N  51  
HY9  C1   H25  SING  N  N  52  
HY9  C1   H26  SING  N  N  53  
HY9  C2   H27  SING  N  N  54  
HY9  N4   H28  SING  N  N  55  
HY9  O4   H29  SING  N  N  56  
HY9  O9   H31  SING  N  N  57  
#   #
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
HY9  InChI             InChI                 1.03   "InChI=1S/C17H30N4O6/c1-11(16(25)20-27)18-17(26)14(19-12(2)22)7-8-21(10-15(23)24)9-13-5-3-4-6-13/h11,13-14,27H,3-10H2,1-2H3,(H,18,26)(H,19,22)(H,20,25)(H,23,24)/t11-,14+/m1/s1"  
HY9  InChIKey          InChI                 1.03   CZUXSTKXXAXBTE-RISCZKNCSA-N  
HY9  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](NC(=O)[C@H](CCN(CC1CCCC1)CC(O)=O)NC(C)=O)C(=O)NO"  
HY9  SMILES            CACTVS                3.385  "C[CH](NC(=O)[CH](CCN(CC1CCCC1)CC(O)=O)NC(C)=O)C(=O)NO"  
HY9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](C(=O)NO)NC(=O)[C@H](CCN(CC1CCCC1)CC(=O)O)NC(=O)C"  
HY9  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)NO)NC(=O)C(CCN(CC1CCCC1)CC(=O)O)NC(=O)C"  
#
_pdbx_chem_comp_identifier.comp_id          HY9
_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-[[(3~{S})-3-acetamido-4-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic 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
HY9  "Create component"  2021-02-22  PDBJ  
HY9  "Initial release"   2022-02-23  RCSB  
##
