data_2YI
#

_chem_comp.id                                   2YI
_chem_comp.name                                 "methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H32 Br N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-23
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       558.464
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2YI
_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       7OR4
_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
2YI  O18  O1   O   0  1  N  N  N  -42.073  26.138  26.418  -5.893  -3.435   0.827  O18  2YI   1  
2YI  C1   C1   C   0  1  N  N  N  -36.837  29.007  22.908  -5.744   3.245   1.376  C1   2YI   2  
2YI  C2   C2   C   0  1  N  N  N  -37.963  30.014  22.566  -6.071   2.794  -0.049  C2   2YI   3  
2YI  C3   C3   C   0  1  N  N  N  -38.089  30.330  21.056  -5.487   3.775  -1.032  C3   2YI   4  
2YI  C5   C4   C   0  1  N  N  N  -39.296  29.519  23.043  -5.481   1.429  -0.291  C5   2YI   5  
2YI  C6   C5   C   0  1  N  N  N  -36.442  28.023  21.849  -6.336   2.249   2.375  C6   2YI   6  
2YI  C7   C6   C   0  1  N  N  N  -37.579  31.215  23.448  -7.589   2.733  -0.228  C7   2YI   7  
2YI  C8   C7   C   0  1  N  N  N  -37.441  30.919  24.956  -8.188   4.119   0.017  C8   2YI   8  
2YI  C11  C8   C   0  1  Y  N  N  -41.285  30.077  24.203  -3.613  -0.046  -0.303  C11  2YI   9  
2YI  C12  C9   C   0  1  Y  N  N  -42.067  31.141  24.636  -2.324  -0.218  -0.785  C12  2YI  10  
2YI  C17  C10  C   0  1  N  N  N  -43.072  27.151  26.027  -4.642  -3.605   0.359  C17  2YI  11  
2YI  C16  C11  C   0  1  Y  N  N  -41.615  28.773  24.658  -4.370  -1.148   0.070  C16  2YI  12  
2YI  C15  C12  C   0  1  Y  N  N  -42.707  28.540  25.510  -3.836  -2.433  -0.039  C15  2YI  13  
2YI  C14  C13  C   0  1  Y  N  N  -43.478  29.634  25.907  -2.540  -2.608  -0.523  C14  2YI  14  
2YI  C13  C14  C   0  1  Y  N  N  -43.155  30.929  25.478  -1.784  -1.500  -0.897  C13  2YI  15  
2YI  C20  C15  C   0  1  N  N  N  -42.429  24.805  26.819  -6.627  -4.631   1.199  C20  2YI  16  
2YI  C21  C16  C   0  1  N  N  N  -43.998  32.109  25.894  -0.409  -1.681  -1.410  C21  2YI  17  
2YI  N4   N1   N   0  1  N  N  N  -40.234  30.407  23.378  -4.150   1.241  -0.187  N4   2YI  18  
2YI  O9   O2   O   0  1  N  N  N  -38.768  29.723  20.207  -4.676   3.404  -1.846  O9   2YI  19  
2YI  O10  O3   O   0  1  N  N  N  -39.419  28.313  23.177  -6.204   0.498  -0.579  O10  2YI  20  
2YI  O19  O4   O   0  1  N  N  N  -44.249  26.860  26.172  -4.176  -4.723   0.264  O19  2YI  21  
2YI  O22  O5   O   0  1  N  N  N  -44.822  31.960  26.780  -0.179  -2.537  -2.242  O22  2YI  22  
2YI  N23  N2   N   0  1  N  N  N  -43.877  33.285  25.269   0.589  -0.897  -0.956  N23  2YI  23  
2YI  C24  C17  C   0  1  N  N  N  -44.339  33.502  23.906   0.317   0.206  -0.023  C24  2YI  24  
2YI  C25  C18  C   0  1  N  N  N  -45.578  34.344  24.146   1.263   0.073   1.176  C25  2YI  25  
2YI  N26  N3   N   0  1  N  N  N  -45.176  35.668  24.647   2.649  -0.007   0.696  N26  2YI  26  
2YI  C27  C19  C   0  1  N  N  N  -44.399  35.528  25.900   2.860  -1.207  -0.125  C27  2YI  27  
2YI  C28  C20  C   0  1  N  N  N  -43.295  34.475  25.861   1.980  -1.127  -1.377  C28  2YI  28  
2YI  C29  C21  C   0  1  N  N  N  -46.426  36.457  24.786   3.598   0.039   1.816  C29  2YI  29  
2YI  C30  C22  C   0  1  Y  N  N  -46.344  37.743  25.563   4.997   0.202   1.283  C30  2YI  30  
2YI  C31  C23  C   0  1  Y  N  N  -46.368  37.667  26.951   5.521   1.467   1.091  C31  2YI  31  
2YI  C32  C24  C   0  1  Y  N  N  -46.310  38.829  27.712   6.805   1.617   0.602  C32  2YI  32  
2YI  C33  C25  C   0  1  Y  N  N  -46.242  40.077  27.098   7.566   0.502   0.305  C33  2YI  33  
2YI  C34  C26  C   0  1  Y  N  N  -46.221  40.171  25.699   7.043  -0.764   0.497  C34  2YI  34  
2YI  C35  C27  C   0  1  Y  N  N  -46.280  38.994  24.938   5.760  -0.913   0.991  C35  2YI  35  
2YI  BR1  BR1  BR  0  0  N  N  N  -46.167  41.588  28.254   9.323   0.707  -0.364  BR1  2YI  36  
2YI  H1   H1   H   0  1  N  N  N  -37.165  28.432  23.786  -4.662   3.289   1.505  H1   2YI  37  
2YI  H2   H2   H   0  1  N  N  N  -35.941  29.590  23.166  -6.170   4.233   1.552  H2   2YI  38  
2YI  H3   H3   H   0  1  N  N  N  -37.522  31.176  20.697  -5.794   4.810  -1.010  H3   2YI  39  
2YI  H4   H4   H   0  1  N  N  N  -35.638  27.377  22.230  -7.418   2.206   2.247  H4   2YI  40  
2YI  H5   H5   H   0  1  N  N  N  -37.312  27.406  21.580  -5.910   1.262   2.200  H5   2YI  41  
2YI  H6   H6   H   0  1  N  N  N  -36.087  28.564  20.960  -6.103   2.571   3.391  H6   2YI  42  
2YI  H7   H7   H   0  1  N  N  N  -36.614  31.603  23.090  -7.822   2.411  -1.244  H7   2YI  43  
2YI  H8   H8   H   0  1  N  N  N  -38.353  31.987  23.324  -8.011   2.023   0.483  H8   2YI  44  
2YI  H9   H9   H   0  1  N  N  N  -37.166  31.842  25.488  -7.955   4.441   1.033  H9   2YI  45  
2YI  H10  H10  H   0  1  N  N  N  -38.399  30.544  25.345  -7.766   4.829  -0.694  H10  2YI  46  
2YI  H11  H11  H   0  1  N  N  N  -36.660  30.160  25.111  -9.269   4.076  -0.111  H11  2YI  47  
2YI  H12  H12  H   0  1  N  N  N  -41.828  32.144  24.315  -1.738   0.642  -1.075  H12  2YI  48  
2YI  H13  H13  H   0  1  N  N  N  -41.009  27.937  24.340  -5.373  -1.010   0.445  H13  2YI  49  
2YI  H14  H14  H   0  1  N  N  N  -44.332  29.481  26.551  -2.124  -3.601  -0.608  H14  2YI  50  
2YI  H15  H15  H   0  1  N  N  N  -41.518  24.239  27.062  -6.726  -5.282   0.330  H15  2YI  51  
2YI  H16  H16  H   0  1  N  N  N  -43.079  24.850  27.705  -6.089  -5.157   1.987  H16  2YI  52  
2YI  H17  H17  H   0  1  N  N  N  -42.963  24.305  25.997  -7.618  -4.353   1.559  H17  2YI  53  
2YI  H18  H18  H   0  1  N  N  N  -40.172  31.338  23.020  -3.564   1.999  -0.032  H18  2YI  54  
2YI  H19  H19  H   0  1  N  N  N  -44.587  32.553  23.408   0.490   1.159  -0.522  H19  2YI  55  
2YI  H20  H20  H   0  1  N  N  N  -43.592  34.045  23.309  -0.717   0.150   0.319  H20  2YI  56  
2YI  H21  H21  H   0  1  N  N  N  -46.132  34.461  23.203   1.152   0.943   1.824  H21  2YI  57  
2YI  H22  H22  H   0  1  N  N  N  -46.220  33.849  24.889   1.018  -0.830   1.734  H22  2YI  58  
2YI  H24  H24  H   0  1  N  N  N  -43.935  36.500  26.124   3.908  -1.266  -0.420  H24  2YI  59  
2YI  H25  H25  H   0  1  N  N  N  -45.098  35.260  26.706   2.594  -2.093   0.451  H25  2YI  60  
2YI  H26  H26  H   0  1  N  N  N  -42.942  34.258  26.880   2.046  -2.065  -1.926  H26  2YI  61  
2YI  H27  H27  H   0  1  N  N  N  -42.453  34.830  25.249   2.311  -0.304  -2.010  H27  2YI  62  
2YI  H28  H28  H   0  1  N  N  N  -46.776  36.704  23.773   3.355   0.881   2.464  H28  2YI  63  
2YI  H29  H29  H   0  1  N  N  N  -47.168  35.816  25.284   3.532  -0.888   2.386  H29  2YI  64  
2YI  H30  H30  H   0  1  N  N  N  -46.432  36.705  27.438   4.926   2.338   1.322  H30  2YI  65  
2YI  H31  H31  H   0  1  N  N  N  -46.318  38.763  28.790   7.213   2.606   0.452  H31  2YI  66  
2YI  H32  H32  H   0  1  N  N  N  -46.160  41.135  25.215   7.637  -1.635   0.265  H32  2YI  67  
2YI  H33  H33  H   0  1  N  N  N  -46.276  39.054  23.860   5.353  -1.901   1.145  H33  2YI  68  
#   #
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
2YI  O9   C3   DOUB  N  N   1  
2YI  C3   C2   SING  N  N   2  
2YI  C6   C1   SING  N  N   3  
2YI  C2   C1   SING  N  N   4  
2YI  C2   C5   SING  N  N   5  
2YI  C2   C7   SING  N  N   6  
2YI  C5   O10  DOUB  N  N   7  
2YI  C5   N4   SING  N  N   8  
2YI  N4   C11  SING  N  N   9  
2YI  C7   C8   SING  N  N  10  
2YI  C24  C25  SING  N  N  11  
2YI  C24  N23  SING  N  N  12  
2YI  C25  N26  SING  N  N  13  
2YI  C11  C12  DOUB  Y  N  14  
2YI  C11  C16  SING  Y  N  15  
2YI  C12  C13  SING  Y  N  16  
2YI  N26  C29  SING  N  N  17  
2YI  N26  C27  SING  N  N  18  
2YI  C16  C15  DOUB  Y  N  19  
2YI  C29  C30  SING  N  N  20  
2YI  C35  C30  DOUB  Y  N  21  
2YI  C35  C34  SING  Y  N  22  
2YI  N23  C28  SING  N  N  23  
2YI  N23  C21  SING  N  N  24  
2YI  C13  C21  SING  N  N  25  
2YI  C13  C14  DOUB  Y  N  26  
2YI  C15  C14  SING  Y  N  27  
2YI  C15  C17  SING  N  N  28  
2YI  C30  C31  SING  Y  N  29  
2YI  C34  C33  DOUB  Y  N  30  
2YI  C28  C27  SING  N  N  31  
2YI  C21  O22  DOUB  N  N  32  
2YI  C17  O19  DOUB  N  N  33  
2YI  C17  O18  SING  N  N  34  
2YI  O18  C20  SING  N  N  35  
2YI  C31  C32  DOUB  Y  N  36  
2YI  C33  C32  SING  Y  N  37  
2YI  C33  BR1  SING  N  N  38  
2YI  C1   H1   SING  N  N  39  
2YI  C1   H2   SING  N  N  40  
2YI  C3   H3   SING  N  N  41  
2YI  C6   H4   SING  N  N  42  
2YI  C6   H5   SING  N  N  43  
2YI  C6   H6   SING  N  N  44  
2YI  C7   H7   SING  N  N  45  
2YI  C7   H8   SING  N  N  46  
2YI  C8   H9   SING  N  N  47  
2YI  C8   H10  SING  N  N  48  
2YI  C8   H11  SING  N  N  49  
2YI  C12  H12  SING  N  N  50  
2YI  C16  H13  SING  N  N  51  
2YI  C14  H14  SING  N  N  52  
2YI  C20  H15  SING  N  N  53  
2YI  C20  H16  SING  N  N  54  
2YI  C20  H17  SING  N  N  55  
2YI  N4   H18  SING  N  N  56  
2YI  C24  H19  SING  N  N  57  
2YI  C24  H20  SING  N  N  58  
2YI  C25  H21  SING  N  N  59  
2YI  C25  H22  SING  N  N  60  
2YI  C27  H24  SING  N  N  61  
2YI  C27  H25  SING  N  N  62  
2YI  C28  H26  SING  N  N  63  
2YI  C28  H27  SING  N  N  64  
2YI  C29  H28  SING  N  N  65  
2YI  C29  H29  SING  N  N  66  
2YI  C31  H30  SING  N  N  67  
2YI  C32  H31  SING  N  N  68  
2YI  C34  H32  SING  N  N  69  
2YI  C35  H33  SING  N  N  70  
#   #
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
2YI  InChI             InChI                 1.03   "InChI=1S/C27H32BrN3O5/c1-4-27(5-2,18-32)26(35)29-23-15-20(14-21(16-23)25(34)36-3)24(33)31-12-10-30(11-13-31)17-19-6-8-22(28)9-7-19/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H,29,35)"  
2YI  InChIKey          InChI                 1.03   DFOATAYHEDCOCM-UHFFFAOYSA-N  
2YI  SMILES_CANONICAL  CACTVS                3.385  "CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3)C(=O)OC"  
2YI  SMILES            CACTVS                3.385  "CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3)C(=O)OC"  
2YI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br"  
2YI  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br"  
#
_pdbx_chem_comp_identifier.comp_id          2YI
_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 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2YI  "Create component"  2021-06-23  PDBE  
2YI  "Initial release"   2021-07-07  RCSB  
##
