data_Y1E
# 
_chem_comp.id                                    Y1E 
_chem_comp.name                                  "N-([1,1'-biphenyl]-4-yl)-N-[(1S)-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                     2022-12-21 
_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                     Y1E 
_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 
Y1E C10 C1  C 0 1 Y N N N N N -24.994 -4.898 19.092 5.544  -1.276 -1.952 C10 Y1E 1  
Y1E C13 C2  C 0 1 Y N N N N N -26.772 -3.749 20.868 6.314  -2.220 0.530  C13 Y1E 2  
Y1E C17 C3  C 0 1 Y N N N N N -21.405 -0.152 17.624 -0.036 -1.114 0.224  C17 Y1E 3  
Y1E C20 C4  C 0 1 Y N N N N N -22.212 -1.212 19.996 0.372  -2.314 2.630  C20 Y1E 4  
Y1E C21 C5  C 0 1 Y N N N N N -23.178 -0.929 19.046 0.751  -0.989 2.474  C21 Y1E 5  
Y1E C22 C6  C 0 1 Y N N N N N -24.595 1.697  15.296 -1.440 1.168  0.324  C22 Y1E 6  
Y1E C24 C7  C 0 1 Y N N N N N -24.556 1.515  12.921 -3.337 -0.091 1.079  C24 Y1E 7  
Y1E C26 C8  C 0 1 Y N N N N N -26.314 2.564  11.492 -5.101 -0.827 -0.520 C26 Y1E 8  
Y1E C28 C9  C 0 1 Y N N N N N -26.126 2.510  9.107  -6.779 -1.517 -2.093 C28 Y1E 9  
Y1E O01 O1  O 0 1 N N N N N N -23.097 1.931  18.562 0.911  3.725  0.635  O01 Y1E 10 
Y1E C02 C10 C 0 1 N N N N N N -23.604 2.303  17.559 -0.157 3.164  0.479  C02 Y1E 11 
Y1E N03 N1  N 0 1 N N N N N N -23.986 1.339  16.552 -0.238 1.824  0.602  N03 Y1E 12 
Y1E C04 C11 C 0 1 N N S N N N -23.758 -0.066 16.748 0.935  1.055  1.026  C04 Y1E 13 
Y1E C05 C12 C 0 1 N N N N N N -24.988 -0.972 16.764 1.996  1.127  -0.042 C05 Y1E 14 
Y1E N06 N2  N 0 1 N N N N N N -24.736 -2.350 17.154 3.171  0.490  0.131  N06 Y1E 15 
Y1E C07 C13 C 0 1 N N S N N N -25.746 -3.376 17.218 4.202  0.560  -0.907 C07 Y1E 16 
Y1E C08 C14 C 0 1 N N N N N N -25.299 -4.490 16.269 5.031  1.832  -0.716 C08 Y1E 17 
Y1E C09 C15 C 0 1 Y N N N N N -25.822 -3.876 18.664 5.100  -0.646 -0.804 C09 Y1E 18 
Y1E C11 C16 C 0 1 Y N N N N N -25.055 -5.348 20.406 6.368  -2.382 -1.858 C11 Y1E 19 
Y1E C12 C17 C 0 1 Y N N N N N -25.941 -4.774 21.295 6.753  -2.854 -0.617 C12 Y1E 20 
Y1E C14 C18 C 0 1 Y N N N N N -26.714 -3.298 19.556 5.480  -1.122 0.437  C14 Y1E 21 
Y1E O15 O2  O 0 1 N N N N N N -26.072 -0.583 16.460 1.793  1.759  -1.057 O15 Y1E 22 
Y1E C16 C19 C 0 1 Y N N N N N -22.753 -0.389 17.844 0.540  -0.383 1.245  C16 Y1E 23 
Y1E N18 N3  N 0 1 Y N N N N N -20.517 -0.432 18.548 -0.384 -2.373 0.408  N18 Y1E 24 
Y1E C19 C20 C 0 1 Y N N N N N -20.886 -0.945 19.698 -0.199 -2.981 1.563  C19 Y1E 25 
Y1E C23 C21 C 0 1 Y N N N N N -23.997 1.229  14.142 -2.150 0.557  1.351  C23 Y1E 26 
Y1E C25 C22 C 0 1 Y N N N N N -25.713 2.266  12.861 -3.825 -0.131 -0.226 C25 Y1E 27 
Y1E C27 C23 C 0 1 Y N N N N N -25.590 2.253  10.353 -5.590 -0.869 -1.825 C27 Y1E 28 
Y1E C29 C24 C 0 1 Y N N N N N -27.391 3.069  8.998  -7.484 -2.126 -1.070 C29 Y1E 29 
Y1E C30 C25 C 0 1 Y N N N N N -28.117 3.370  10.136 -7.000 -2.092 0.225  C30 Y1E 30 
Y1E C31 C26 C 0 1 Y N N N N N -27.581 3.115  11.387 -5.813 -1.447 0.505  C31 Y1E 31 
Y1E C32 C27 C 0 1 Y N N N N N -26.320 2.725  14.021 -3.114 0.488  -1.253 C32 Y1E 32 
Y1E C33 C28 C 0 1 Y N N N N N -25.763 2.436  15.253 -1.928 1.134  -0.977 C33 Y1E 33 
Y1E C34 C29 C 0 1 N N N N N N -23.823 3.791  17.321 -1.360 3.947  0.158  C34 Y1E 34 
Y1E C35 C30 C 0 1 N N N N N N -22.875 4.477  16.708 -1.261 5.254  -0.068 C35 Y1E 35 
Y1E H1  H1  H 0 1 N N N N N N -24.296 -5.349 18.402 5.243  -0.907 -2.921 H1  Y1E 36 
Y1E H2  H2  H 0 1 N N N N N N -27.468 -3.299 21.560 6.615  -2.589 1.499  H2  Y1E 37 
Y1E H3  H3  H 0 1 N N N N N N -21.083 0.267  16.682 -0.208 -0.648 -0.735 H3  Y1E 38 
Y1E H4  H4  H 0 1 N N N N N N -22.487 -1.633 20.952 0.522  -2.818 3.574  H4  Y1E 39 
Y1E H5  H5  H 0 1 N N N N N N -24.224 -1.122 19.235 1.199  -0.442 3.291  H5  Y1E 40 
Y1E H6  H6  H 0 1 N N N N N N -24.094 1.155  12.014 -3.888 -0.566 1.877  H6  Y1E 41 
Y1E H7  H7  H 0 1 N N N N N N -25.561 2.276  8.217  -7.159 -1.550 -3.103 H7  Y1E 42 
Y1E H8  H8  H 0 1 N N N N N N -23.234 -0.377 15.832 1.325  1.470  1.955  H8  Y1E 43 
Y1E H9  H9  H 0 1 N N N N N N -23.799 -2.603 17.394 3.333  -0.016 0.943  H9  Y1E 44 
Y1E H10 H10 H 0 1 N N N N N N -26.727 -2.988 16.905 3.729  0.578  -1.888 H10 Y1E 45 
Y1E H11 H11 H 0 1 N N N N N N -26.041 -5.302 16.281 5.799  1.884  -1.488 H11 Y1E 46 
Y1E H12 H12 H 0 1 N N N N N N -25.212 -4.089 15.248 4.382  2.704  -0.790 H12 Y1E 47 
Y1E H13 H13 H 0 1 N N N N N N -24.323 -4.879 16.595 5.504  1.813  0.266  H13 Y1E 48 
Y1E H14 H14 H 0 1 N N N N N N -24.408 -6.149 20.732 6.711  -2.878 -2.755 H14 Y1E 49 
Y1E H15 H15 H 0 1 N N N N N N -25.987 -5.121 22.317 7.405  -3.712 -0.544 H15 Y1E 50 
Y1E H16 H16 H 0 1 N N N N N N -27.362 -2.498 19.230 5.133  -0.629 1.333  H16 Y1E 51 
Y1E H17 H17 H 0 1 N N N N N N -20.130 -1.167 20.437 -0.496 -4.014 1.676  H17 Y1E 52 
Y1E H18 H18 H 0 1 N N N N N N -23.093 0.640  14.200 -1.772 0.588  2.362  H18 Y1E 53 
Y1E H19 H19 H 0 1 N N N N N N -24.609 1.811  10.439 -5.041 -0.394 -2.624 H19 Y1E 54 
Y1E H20 H20 H 0 1 N N N N N N -27.810 3.269  8.023  -8.413 -2.632 -1.285 H20 Y1E 55 
Y1E H21 H21 H 0 1 N N N N N N -29.102 3.804  10.049 -7.555 -2.569 1.020  H21 Y1E 56 
Y1E H22 H22 H 0 1 N N N N N N -28.148 3.345  12.277 -5.436 -1.422 1.517  H22 Y1E 57 
Y1E H23 H23 H 0 1 N N N N N N -27.227 3.308  13.962 -3.492 0.461  -2.264 H23 Y1E 58 
Y1E H24 H24 H 0 1 N N N N N N -26.231 2.780  16.163 -1.377 1.614  -1.772 H24 Y1E 59 
Y1E H25 H25 H 0 1 N N N N N N -24.732 4.274  17.646 -2.322 3.460  0.105  H25 Y1E 60 
Y1E H26 H26 H 0 1 N N N N N N -23.005 5.534  16.527 -2.144 5.829  -0.305 H26 Y1E 61 
Y1E H27 H27 H 0 1 N N N N N N -21.970 3.981  16.388 -0.298 5.740  -0.016 H27 Y1E 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 
Y1E C29 C28 DOUB Y N 1  
Y1E C29 C30 SING Y N 2  
Y1E C28 C27 SING Y N 3  
Y1E C30 C31 DOUB Y N 4  
Y1E C27 C26 DOUB Y N 5  
Y1E C31 C26 SING Y N 6  
Y1E C26 C25 SING N N 7  
Y1E C25 C24 DOUB Y N 8  
Y1E C25 C32 SING Y N 9  
Y1E C24 C23 SING Y N 10 
Y1E C32 C33 DOUB Y N 11 
Y1E C23 C22 DOUB Y N 12 
Y1E C33 C22 SING Y N 13 
Y1E C22 N03 SING N N 14 
Y1E C08 C07 SING N N 15 
Y1E O15 C05 DOUB N N 16 
Y1E N03 C04 SING N N 17 
Y1E N03 C02 SING N N 18 
Y1E C35 C34 DOUB N N 19 
Y1E C04 C05 SING N N 20 
Y1E C04 C16 SING N N 21 
Y1E C05 N06 SING N N 22 
Y1E N06 C07 SING N N 23 
Y1E C07 C09 SING N N 24 
Y1E C34 C02 SING N N 25 
Y1E C02 O01 DOUB N N 26 
Y1E C17 C16 DOUB Y N 27 
Y1E C17 N18 SING Y N 28 
Y1E C16 C21 SING Y N 29 
Y1E N18 C19 DOUB Y N 30 
Y1E C09 C10 DOUB Y N 31 
Y1E C09 C14 SING Y N 32 
Y1E C21 C20 DOUB Y N 33 
Y1E C10 C11 SING Y N 34 
Y1E C14 C13 DOUB Y N 35 
Y1E C19 C20 SING Y N 36 
Y1E C11 C12 DOUB Y N 37 
Y1E C13 C12 SING Y N 38 
Y1E C10 H1  SING N N 39 
Y1E C13 H2  SING N N 40 
Y1E C17 H3  SING N N 41 
Y1E C20 H4  SING N N 42 
Y1E C21 H5  SING N N 43 
Y1E C24 H6  SING N N 44 
Y1E C28 H7  SING N N 45 
Y1E C04 H8  SING N N 46 
Y1E N06 H9  SING N N 47 
Y1E C07 H10 SING N N 48 
Y1E C08 H11 SING N N 49 
Y1E C08 H12 SING N N 50 
Y1E C08 H13 SING N N 51 
Y1E C11 H14 SING N N 52 
Y1E C12 H15 SING N N 53 
Y1E C14 H16 SING N N 54 
Y1E C19 H17 SING N N 55 
Y1E C23 H18 SING N N 56 
Y1E C27 H19 SING N N 57 
Y1E C29 H20 SING N N 58 
Y1E C30 H21 SING N N 59 
Y1E C31 H22 SING N N 60 
Y1E C32 H23 SING N N 61 
Y1E C33 H24 SING N N 62 
Y1E C34 H25 SING N N 63 
Y1E C35 H26 SING N N 64 
Y1E 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 
Y1E SMILES           ACDLabs              12.01 "CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1"                                                                                                                  
Y1E 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" 
Y1E InChIKey         InChI                1.06  HCNIOVAEECJZKZ-ZTOMLWHTSA-N                                                                                                                                                   
Y1E SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)[C@@H](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4"                                                                                                         
Y1E SMILES           CACTVS               3.385 "C[CH](NC(=O)[CH](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4"                                                                                                            
Y1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)NC(=O)[C@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C"                                                                                                         
Y1E 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 
Y1E "SYSTEMATIC NAME" ACDLabs              12.01 "N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide"                
Y1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-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 
Y1E "Create component" 2022-12-21 RCSB 
Y1E "Initial release"  2023-08-09 RCSB 
Y1E "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            Y1E 
_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      ? 
# 
