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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 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 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 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 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 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 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 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 N 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 N 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 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 N 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 N 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 N 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 N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 N 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 N 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 N 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 N 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 N 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 N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
2YI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            2YI 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C3 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
