data_Y0E
# 
_chem_comp.id                                    Y0E 
_chem_comp.name                                  "N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H27 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-19 
_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                        461.554 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y0E 
_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        8FIW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
Y0E C10 C1  C 0 1 Y N N N N N 17.169 -1.490 43.658 6.547  -0.308 -1.095 C10 Y0E 1  
Y0E C13 C2  C 0 1 Y N N N N N 15.919 -2.346 45.989 6.732  1.942  0.500  C13 Y0E 2  
Y0E C17 C3  C 0 1 Y N N N N N 12.482 -0.286 38.831 -0.293 1.320  -0.149 C17 Y0E 3  
Y0E C20 C4  C 0 1 Y N N N N N 12.915 -2.146 36.881 0.086  2.956  1.990  C20 Y0E 4  
Y0E C21 C5  C 0 1 Y N N N N N 13.986 -1.764 37.683 0.604  1.670  2.036  C21 Y0E 5  
Y0E C22 C6  C 0 1 Y N N N N N 15.444 1.345  41.312 -1.431 -1.040 0.446  C22 Y0E 6  
Y0E C24 C7  C 0 1 Y N N N N N 17.296 1.975  42.663 -3.429 0.080  1.158  C24 Y0E 7  
Y0E C26 C8  C 0 1 Y N N N N N 17.067 2.520  45.112 -5.337 0.411  -0.411 C26 Y0E 8  
Y0E C28 C9  C 0 1 Y N N N N N 17.064 2.574  47.521 -7.335 1.542  0.289  C28 Y0E 9  
Y0E O01 O1  O 0 1 N N N N N N 14.258 2.032  38.062 1.182  -3.247 1.124  O01 Y0E 10 
Y0E C02 C10 C 0 1 N N N N N N 14.651 2.142  39.159 0.085  -2.838 0.795  C02 Y0E 11 
Y0E N03 N1  N 0 1 N N N N N N 14.969 1.001  39.998 -0.146 -1.512 0.726  N03 Y0E 12 
Y0E C04 C11 C 0 1 N N R N N N 14.885 -0.385 39.593 0.950  -0.565 0.944  C04 Y0E 13 
Y0E C05 C12 C 0 1 N N N N N N 14.830 -1.343 40.776 1.967  -0.711 -0.159 C05 Y0E 14 
Y0E N06 N2  N 0 1 N N N N N N 15.948 -2.209 41.135 3.070  0.063  -0.166 N06 Y0E 15 
Y0E C07 C13 C 0 1 N N S N N N 15.787 -3.110 42.270 4.059  -0.079 -1.237 C07 Y0E 16 
Y0E C08 C14 C 0 1 N N N N N N 16.566 -4.391 42.025 3.634  0.768  -2.439 C08 Y0E 17 
Y0E C09 C15 C 0 1 Y N N N N N 16.201 -2.478 43.599 5.404  0.387  -0.744 C09 Y0E 18 
Y0E C11 C16 C 0 1 Y N N N N N 17.513 -0.930 44.879 7.781  0.119  -0.642 C11 Y0E 19 
Y0E C12 C17 C 0 1 Y N N N N N 16.893 -1.358 46.039 7.874  1.244  0.155  C12 Y0E 20 
Y0E C14 C18 C 0 1 Y N N N N N 15.572 -2.905 44.767 5.496  1.508  0.058  C14 Y0E 21 
Y0E O15 O2  O 0 1 N N N N N N 13.821 -1.383 41.415 1.793  -1.527 -1.039 O15 Y0E 22 
Y0E C16 C19 C 0 1 Y N N N N N 13.761 -0.803 38.656 0.407  0.841  0.942  C16 Y0E 23 
Y0E N18 N3  N 0 1 Y N N N N N 11.484 -0.661 38.055 -0.767 2.550  -0.159 N18 Y0E 24 
Y0E C19 C20 C 0 1 Y N N N N N 11.669 -1.564 37.102 -0.599 3.366  0.863  C19 Y0E 25 
Y0E C23 C21 C 0 1 Y N N N N N 16.788 1.608  41.436 -2.163 -0.391 1.434  C23 Y0E 26 
Y0E C25 C22 C 0 1 Y N N N N N 16.461 2.087  43.769 -3.975 -0.095 -0.112 C25 Y0E 27 
Y0E C27 C23 C 0 1 Y N N N N N 16.499 2.155  46.331 -6.071 1.068  0.575  C27 Y0E 28 
Y0E C29 C24 C 0 1 Y N N N N N 18.197 3.357  47.518 -7.874 1.366  -0.973 C29 Y0E 29 
Y0E C30 C25 C 0 1 Y N N N N N 18.761 3.722  46.315 -7.151 0.714  -1.955 C30 Y0E 30 
Y0E C31 C26 C 0 1 Y N N N N N 18.203 3.327  45.120 -5.885 0.236  -1.681 C31 Y0E 31 
Y0E C32 C27 C 0 1 Y N N N N N 15.100 1.837  43.629 -3.240 -0.747 -1.101 C32 Y0E 32 
Y0E C33 C28 C 0 1 Y N N N N N 14.594 1.469  42.399 -1.975 -1.217 -0.821 C33 Y0E 33 
Y0E C34 C29 C 0 1 N N N N N N 14.776 3.553  39.698 -0.989 -3.789 0.474  C34 Y0E 34 
Y0E C35 C30 C 0 1 N N N N N N 13.677 4.278  39.723 -0.790 -5.095 0.631  C35 Y0E 35 
Y0E H1  H1  H 0 1 N N N N N N 17.656 -1.156 42.754 6.475  -1.187 -1.718 H1  Y0E 36 
Y0E H2  H2  H 0 1 N N N N N N 15.434 -2.678 46.895 6.804  2.822  1.124  H2  Y0E 37 
Y0E H3  H3  H 0 1 N N N N N N 12.303 0.435  39.615 -0.450 0.680  -1.005 H3  Y0E 38 
Y0E H4  H4  H 0 1 N N N N N N 13.048 -2.881 36.101 0.220  3.629  2.824  H4  Y0E 39 
Y0E H5  H5  H 0 1 N N N N N N 14.964 -2.203 37.551 1.144  1.322  2.904  H5  Y0E 40 
Y0E H6  H6  H 0 1 N N N N N N 18.352 2.177  42.767 -3.996 0.585  1.926  H6  Y0E 41 
Y0E H7  H7  H 0 1 N N N N N N 16.614 2.285  48.459 -7.905 2.052  1.052  H7  Y0E 42 
Y0E H8  H8  H 0 1 N N N N N N 15.820 -0.617 39.062 1.423  -0.771 1.904  H8  Y0E 43 
Y0E H9  H9  H 0 1 N N N N N N 16.802 -2.185 40.616 3.209  0.715  0.539  H9  Y0E 44 
Y0E H10 H10 H 0 1 N N N N N N 14.723 -3.379 42.350 4.123  -1.126 -1.535 H10 Y0E 45 
Y0E H11 H11 H 0 1 N N N N N N 16.441 -5.067 42.884 4.370  0.662  -3.236 H11 Y0E 46 
Y0E H12 H12 H 0 1 N N N N N N 16.189 -4.881 41.115 2.661  0.431  -2.795 H12 Y0E 47 
Y0E H13 H13 H 0 1 N N N N N N 17.632 -4.153 41.898 3.570  1.814  -2.141 H13 Y0E 48 
Y0E H14 H14 H 0 1 N N N N N N 18.267 -0.158 44.924 8.674  -0.426 -0.912 H14 Y0E 49 
Y0E H15 H15 H 0 1 N N N N N N 17.168 -0.922 46.988 8.839  1.584  0.500  H15 Y0E 50 
Y0E H16 H16 H 0 1 N N N N N N 14.813 -3.672 44.721 4.603  2.051  0.332  H16 Y0E 51 
Y0E H17 H17 H 0 1 N N N N N N 10.834 -1.855 36.482 -1.006 4.366  0.820  H17 Y0E 52 
Y0E H18 H18 H 0 1 N N N N N N 17.440 1.528  40.579 -1.739 -0.255 2.418  H18 Y0E 53 
Y0E H19 H19 H 0 1 N N N N N N 15.611 1.540  46.346 -5.651 1.206  1.560  H19 Y0E 54 
Y0E H20 H20 H 0 1 N N N N N N 18.639 3.681  48.449 -8.864 1.738  -1.192 H20 Y0E 55 
Y0E H21 H21 H 0 1 N N N N N N 19.655 4.328  46.309 -7.576 0.580  -2.938 H21 Y0E 56 
Y0E H22 H22 H 0 1 N N N N N N 18.646 3.643  44.187 -5.321 -0.272 -2.448 H22 Y0E 57 
Y0E H23 H23 H 0 1 N N N N N N 14.442 1.931  44.480 -3.662 -0.885 -2.086 H23 Y0E 58 
Y0E H24 H24 H 0 1 N N N N N N 13.537 1.278  42.284 -1.405 -1.722 -1.587 H24 Y0E 59 
Y0E H25 H25 H 0 1 N N N N N N 15.721 3.945  40.045 -1.940 -3.428 0.109  H25 Y0E 60 
Y0E H26 H26 H 0 1 N N N N N N 13.707 5.291  40.097 -1.579 -5.794 0.395  H26 Y0E 61 
Y0E H27 H27 H 0 1 N N N N N N 12.746 3.860  39.370 0.160  -5.457 0.995  H27 Y0E 62 
# 
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 
Y0E C20 C19 DOUB Y N 1  
Y0E C20 C21 SING Y N 2  
Y0E C19 N18 SING Y N 3  
Y0E C21 C16 DOUB Y N 4  
Y0E N18 C17 DOUB Y N 5  
Y0E O01 C02 DOUB N N 6  
Y0E C16 C17 SING Y N 7  
Y0E C16 C04 SING N N 8  
Y0E C02 C34 SING N N 9  
Y0E C02 N03 SING N N 10 
Y0E C04 N03 SING N N 11 
Y0E C04 C05 SING N N 12 
Y0E C34 C35 DOUB N N 13 
Y0E N03 C22 SING N N 14 
Y0E C05 N06 SING N N 15 
Y0E C05 O15 DOUB N N 16 
Y0E N06 C07 SING N N 17 
Y0E C22 C23 DOUB Y N 18 
Y0E C22 C33 SING Y N 19 
Y0E C23 C24 SING Y N 20 
Y0E C08 C07 SING N N 21 
Y0E C07 C09 SING N N 22 
Y0E C33 C32 DOUB Y N 23 
Y0E C24 C25 DOUB Y N 24 
Y0E C09 C10 DOUB Y N 25 
Y0E C09 C14 SING Y N 26 
Y0E C32 C25 SING Y N 27 
Y0E C10 C11 SING Y N 28 
Y0E C25 C26 SING N N 29 
Y0E C14 C13 DOUB Y N 30 
Y0E C11 C12 DOUB Y N 31 
Y0E C26 C31 DOUB Y N 32 
Y0E C26 C27 SING Y N 33 
Y0E C31 C30 SING Y N 34 
Y0E C13 C12 SING Y N 35 
Y0E C30 C29 DOUB Y N 36 
Y0E C27 C28 DOUB Y N 37 
Y0E C29 C28 SING Y N 38 
Y0E C10 H1  SING N N 39 
Y0E C13 H2  SING N N 40 
Y0E C17 H3  SING N N 41 
Y0E C20 H4  SING N N 42 
Y0E C21 H5  SING N N 43 
Y0E C24 H6  SING N N 44 
Y0E C28 H7  SING N N 45 
Y0E C04 H8  SING N N 46 
Y0E N06 H9  SING N N 47 
Y0E C07 H10 SING N N 48 
Y0E C08 H11 SING N N 49 
Y0E C08 H12 SING N N 50 
Y0E C08 H13 SING N N 51 
Y0E C11 H14 SING N N 52 
Y0E C12 H15 SING N N 53 
Y0E C14 H16 SING N N 54 
Y0E C19 H17 SING N N 55 
Y0E C23 H18 SING N N 56 
Y0E C27 H19 SING N N 57 
Y0E C29 H20 SING N N 58 
Y0E C30 H21 SING N N 59 
Y0E C31 H22 SING N N 60 
Y0E C32 H23 SING N N 61 
Y0E C33 H24 SING N N 62 
Y0E C34 H25 SING N N 63 
Y0E C35 H26 SING N N 64 
Y0E C35 H27 SING N N 65 
# 
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 
Y0E SMILES           ACDLabs              12.01 "CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1"                                                                                                                  
Y0E InChI            InChI                1.06  "InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29+/m0/s1" 
Y0E InChIKey         InChI                1.06  HCNIOVAEECJZKZ-PZGXJGMVSA-N                                                                                                                                                   
Y0E SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)[C@H](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4"                                                                                                          
Y0E SMILES           CACTVS               3.385 "C[CH](NC(=O)[CH](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4"                                                                                                            
Y0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C"                                                                                                        
Y0E SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C"                                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
Y0E "SYSTEMATIC NAME" ACDLabs              12.01 "N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide"                
Y0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]-1-pyridin-3-yl-ethyl]-~{N}-(4-phenylphenyl)prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y0E "Create component" 2022-12-19 RCSB 
Y0E "Initial release"  2023-08-09 RCSB 
Y0E "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            Y0E 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C35 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
