data_YWJ
# 
_chem_comp.id                                    YWJ 
_chem_comp.name                                  "4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-04-01 
_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                        470.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YWJ 
_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        7MBI 
_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 
YWJ C10  C1  C 0 1 N N N N N N 9.335  21.484 48.465 -0.164 2.218  -3.009 C10  YWJ 1  
YWJ C13  C2  C 0 1 Y N N N N N 10.622 27.114 50.173 -3.276 -0.041 -0.126 C13  YWJ 2  
YWJ C15  C3  C 0 1 Y N N N N N 12.431 27.925 51.240 -5.433 -0.627 0.026  C15  YWJ 3  
YWJ C20  C4  C 0 1 Y N N N N N 13.693 30.412 51.014 -7.034 -1.199 2.223  C20  YWJ 4  
YWJ C21  C5  C 0 1 Y N N N N N 12.578 30.112 50.239 -5.714 -0.854 2.419  C21  YWJ 5  
YWJ C22  C6  C 0 1 Y N N N N N 11.943 28.854 50.356 -4.900 -0.565 1.328  C22  YWJ 6  
YWJ C26  C7  C 0 1 N N N N N N 4.279  26.164 48.983 5.105  0.205  0.539  C26  YWJ 7  
YWJ C28  C8  C 0 1 N N N N N N 5.178  27.890 50.525 4.735  -2.263 0.433  C28  YWJ 8  
YWJ C02  C9  C 0 1 N N N N N N 3.491  23.944 49.891 3.978  1.546  2.294  C02  YWJ 9  
YWJ C03  C10 C 0 1 N N S N N N 4.552  25.027 49.966 3.792  0.439  1.288  C03  YWJ 10 
YWJ C05  C11 C 0 1 N N N N N N 6.994  24.572 50.435 1.453  0.562  0.618  C05  YWJ 11 
YWJ C06  C12 C 0 1 N N S N N N 8.343  23.996 50.021 0.377  0.950  -0.363 C06  YWJ 12 
YWJ C07  C13 C 0 1 N N N N N N 8.516  22.581 50.548 0.415  2.462  -0.591 C07  YWJ 13 
YWJ C08  C14 C 0 1 N N N N N N 9.718  21.978 49.859 -0.593 2.840  -1.679 C08  YWJ 14 
YWJ C09  C15 C 0 1 N N N N N N 10.254 20.748 50.601 -0.644 4.362  -1.820 C09  YWJ 15 
YWJ C12  C16 C 0 1 N N N N N N 9.526  26.162 49.723 -1.963 0.340  -0.664 C12  YWJ 16 
YWJ C14  C17 C 0 1 Y N N N N N 11.591 26.806 51.114 -4.387 -0.298 -0.867 C14  YWJ 17 
YWJ C16  C18 C 0 1 Y N N N N N 13.576 28.223 52.038 -6.781 -0.981 -0.156 C16  YWJ 18 
YWJ C18  C19 C 0 1 N N N N N N 14.104 27.582 54.270 -8.685 -1.410 -1.512 C18  YWJ 19 
YWJ C19  C20 C 0 1 Y N N N N N 14.200 29.471 51.907 -7.567 -1.263 0.944  C19  YWJ 20 
YWJ C27  C21 C 0 1 N N S N N N 5.181  27.458 49.166 4.951  -0.996 -0.398 C27  YWJ 21 
YWJ C29  C22 C 0 1 N N N N N N 5.542  29.293 50.658 4.859  -3.478 -0.496 C29  YWJ 22 
YWJ C30  C23 C 0 1 N N N N N N 4.537  30.204 50.050 6.309  -3.587 -0.967 C30  YWJ 23 
YWJ C32  C24 C 0 1 N N N N N N 4.599  28.512 48.104 6.190  -1.138 -1.234 C32  YWJ 24 
YWJ C34  C25 C 0 1 N N N N N N 4.089  22.555 49.783 4.738  1.286  3.569  C34  YWJ 25 
YWJ N04  N1  N 0 1 N N N N N N 5.837  24.455 49.568 2.746  0.816  0.335  N04  YWJ 26 
YWJ N11  N2  N 0 1 N N N N N N 9.371  24.923 50.468 -0.933 0.570  0.173  N11  YWJ 27 
YWJ N23  N3  N 0 1 Y N N N N N 10.844 28.345 49.736 -3.578 -0.201 1.214  N23  YWJ 28 
YWJ N31  N4  N 0 1 N N N N N N 4.268  29.922 48.588 6.772  -2.309 -1.495 N31  YWJ 29 
YWJ O01  O1  O 0 1 N N N N N N 2.299  24.146 49.894 3.518  2.641  2.078  O01  YWJ 30 
YWJ O17  O2  O 0 1 N N N N N N 14.074 27.250 52.914 -7.308 -1.044 -1.406 O17  YWJ 31 
YWJ O24  O3  O 0 1 N N N N N N 8.832  26.435 48.770 -1.806 0.447  -1.866 O24  YWJ 32 
YWJ O25  O4  O 0 1 N N N N N N 6.904  25.108 51.482 1.156  0.022  1.662  O25  YWJ 33 
YWJ O33  O5  O 0 1 N N N N N N 4.399  28.198 46.979 6.689  -0.134 -1.697 O33  YWJ 34 
YWJ H103 H1  H 0 0 N N N N N N 10.218 21.048 47.975 0.823  2.592  -3.283 H103 YWJ 35 
YWJ H102 H2  H 0 0 N N N N N N 8.548  20.720 48.550 -0.127 1.134  -2.909 H102 YWJ 36 
YWJ H101 H3  H 0 0 N N N N N N 8.963  22.328 47.866 -0.882 2.487  -3.784 H101 YWJ 37 
YWJ H201 H4  H 0 0 N N N N N N 14.167 31.378 50.923 -7.660 -1.422 3.074  H201 YWJ 38 
YWJ H211 H5  H 0 0 N N N N N N 12.195 30.844 49.544 -5.312 -0.808 3.420  H211 YWJ 39 
YWJ H261 H6  H 0 0 N N N N N N 3.227  26.465 49.097 5.353  1.091  -0.045 H261 YWJ 40 
YWJ H262 H7  H 0 0 N N N N N N 4.442  25.779 47.966 5.903  0.007  1.255  H262 YWJ 41 
YWJ H282 H8  H 0 0 N N N N N N 4.170  27.745 50.940 5.490  -2.322 1.217  H282 YWJ 42 
YWJ H281 H9  H 0 0 N N N N N N 5.899  27.282 51.091 3.741  -2.244 0.881  H281 YWJ 43 
YWJ H031 H10 H 0 0 N N N N N N 4.606  25.426 50.989 3.501  -0.476 1.805  H031 YWJ 44 
YWJ H061 H11 H 0 0 N N N N N N 8.365  23.950 48.922 0.545  0.435  -1.309 H061 YWJ 45 
YWJ H071 H12 H 0 0 N N N N N N 7.618  21.986 50.325 0.160  2.976  0.336  H071 YWJ 46 
YWJ H072 H13 H 0 0 N N N N N N 8.680  22.604 51.636 1.416  2.757  -0.906 H072 YWJ 47 
YWJ H081 H14 H 0 0 N N N N N N 10.515 22.731 49.776 -1.579 2.466  -1.405 H081 YWJ 48 
YWJ H092 H15 H 0 0 N N N N N N 10.551 21.035 51.621 -1.362 4.631  -2.594 H092 YWJ 49 
YWJ H091 H16 H 0 0 N N N N N N 9.469  19.979 50.650 -0.950 4.805  -0.872 H091 YWJ 50 
YWJ H093 H17 H 0 0 N N N N N N 11.127 20.348 50.064 0.343  4.735  -2.093 H093 YWJ 51 
YWJ H141 H18 H 0 0 N N N N N N 11.684 25.875 51.653 -4.458 -0.258 -1.943 H141 YWJ 52 
YWJ H182 H19 H 0 0 N N N N N N 14.513 26.739 54.846 -8.978 -1.423 -2.562 H182 YWJ 53 
YWJ H183 H20 H 0 0 N N N N N N 14.739 28.468 54.416 -8.832 -2.401 -1.082 H183 YWJ 54 
YWJ H181 H21 H 0 0 N N N N N N 13.083 27.801 54.616 -9.296 -0.686 -0.973 H181 YWJ 55 
YWJ H191 H22 H 0 0 N N N N N N 15.074 29.703 52.498 -8.603 -1.535 0.807  H191 YWJ 56 
YWJ H271 H23 H 0 0 N N N N N N 6.205  27.202 48.855 4.092  -0.839 -1.049 H271 YWJ 57 
YWJ H291 H24 H 0 0 N N N N N N 6.510  29.454 50.161 4.581  -4.382 0.046  H291 YWJ 58 
YWJ H292 H25 H 0 0 N N N N N N 5.634  29.533 51.727 4.201  -3.349 -1.355 H292 YWJ 59 
YWJ H301 H26 H 0 0 N N N N N N 4.903  31.237 50.143 6.940  -3.880 -0.128 H301 YWJ 60 
YWJ H302 H27 H 0 0 N N N N N N 3.592  30.099 50.604 6.378  -4.343 -1.750 H302 YWJ 61 
YWJ H341 H28 H 0 0 N N N N N N 3.281  21.812 49.712 4.769  2.197  4.166  H341 YWJ 62 
YWJ H343 H29 H 0 0 N N N N N N 4.720  22.497 48.884 4.241  0.498  4.134  H343 YWJ 63 
YWJ H1   H30 H 0 1 N N N N N N 4.700  22.349 50.674 5.755  0.975  3.329  H1   YWJ 64 
YWJ H041 H31 H 0 0 N N N N N N 5.919  23.980 48.692 2.984  1.248  -0.501 H041 YWJ 65 
YWJ H111 H32 H 0 0 N N N N N N 9.949  24.716 51.257 -1.058 0.484  1.131  H111 YWJ 66 
YWJ H2   H33 H 0 1 N N N N N N 10.290 28.825 49.056 -2.960 -0.078 1.951  H2   YWJ 67 
YWJ H3   H34 H 0 1 N N N N N N 3.895  30.618 47.975 7.552  -2.312 -2.072 H3   YWJ 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 
YWJ O33 C32  DOUB N N 1  
YWJ C32 N31  SING N N 2  
YWJ C32 C27  SING N N 3  
YWJ C10 C08  SING N N 4  
YWJ N31 C30  SING N N 5  
YWJ O24 C12  DOUB N N 6  
YWJ C26 C27  SING N N 7  
YWJ C26 C03  SING N N 8  
YWJ C27 C28  SING N N 9  
YWJ N04 C03  SING N N 10 
YWJ N04 C05  SING N N 11 
YWJ C12 C13  SING N N 12 
YWJ C12 N11  SING N N 13 
YWJ N23 C13  SING Y N 14 
YWJ N23 C22  SING Y N 15 
YWJ C34 C02  SING N N 16 
YWJ C08 C07  SING N N 17 
YWJ C08 C09  SING N N 18 
YWJ C02 O01  DOUB N N 19 
YWJ C02 C03  SING N N 20 
YWJ C06 C05  SING N N 21 
YWJ C06 N11  SING N N 22 
YWJ C06 C07  SING N N 23 
YWJ C30 C29  SING N N 24 
YWJ C13 C14  DOUB Y N 25 
YWJ C21 C22  DOUB Y N 26 
YWJ C21 C20  SING Y N 27 
YWJ C22 C15  SING Y N 28 
YWJ C05 O25  DOUB N N 29 
YWJ C28 C29  SING N N 30 
YWJ C20 C19  DOUB Y N 31 
YWJ C14 C15  SING Y N 32 
YWJ C15 C16  DOUB Y N 33 
YWJ C19 C16  SING Y N 34 
YWJ C16 O17  SING N N 35 
YWJ O17 C18  SING N N 36 
YWJ C10 H103 SING N N 37 
YWJ C10 H102 SING N N 38 
YWJ C10 H101 SING N N 39 
YWJ C20 H201 SING N N 40 
YWJ C21 H211 SING N N 41 
YWJ C26 H261 SING N N 42 
YWJ C26 H262 SING N N 43 
YWJ C28 H282 SING N N 44 
YWJ C28 H281 SING N N 45 
YWJ C03 H031 SING N N 46 
YWJ C06 H061 SING N N 47 
YWJ C07 H071 SING N N 48 
YWJ C07 H072 SING N N 49 
YWJ C08 H081 SING N N 50 
YWJ C09 H092 SING N N 51 
YWJ C09 H091 SING N N 52 
YWJ C09 H093 SING N N 53 
YWJ C14 H141 SING N N 54 
YWJ C18 H182 SING N N 55 
YWJ C18 H183 SING N N 56 
YWJ C18 H181 SING N N 57 
YWJ C19 H191 SING N N 58 
YWJ C27 H271 SING N N 59 
YWJ C29 H291 SING N N 60 
YWJ C29 H292 SING N N 61 
YWJ C30 H301 SING N N 62 
YWJ C30 H302 SING N N 63 
YWJ C34 H341 SING N N 64 
YWJ C34 H343 SING N N 65 
YWJ C34 H1   SING N N 66 
YWJ N04 H041 SING N N 67 
YWJ N11 H111 SING N N 68 
YWJ N23 H2   SING N N 69 
YWJ N31 H3   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 
YWJ SMILES           ACDLabs              12.01 "COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O"                                                                                                                                                         
YWJ InChI            InChI                1.03  "InChI=1S/C25H34N4O5/c1-14(2)11-20(24(32)28-19(15(3)30)12-16-7-6-10-26-23(16)31)29-25(33)21-13-17-18(27-21)8-5-9-22(17)34-4/h5,8-9,13-14,16,19-20,27H,6-7,10-12H2,1-4H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19-,20-/m0/s1" 
YWJ InChIKey         InChI                1.03  HDPZWFCIPQRUTJ-VDGAXYAQSA-N                                                                                                                                                                                             
YWJ SMILES_CANONICAL CACTVS               3.385 "COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(C)=O"                                                                                                                                          
YWJ SMILES           CACTVS               3.385 "COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCCNC3=O)C(C)=O"                                                                                                                                                
YWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C)NC(=O)c2cc3c([nH]2)cccc3OC"                                                                                                                                          
YWJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCCNC1=O)C(=O)C)NC(=O)c2cc3c([nH]2)cccc3OC"                                                                                                                                                         
# 
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 
YWJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide"                                              
YWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methoxy-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-3-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]pentan-2-yl]-1~{H}-indole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YWJ "Create component" 2021-04-01 RCSB 
YWJ "Initial release"  2021-07-21 RCSB 
YWJ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            YWJ 
_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               C34 
_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      ? 
# 
