data_YHJ
# 
_chem_comp.id                                    YHJ 
_chem_comp.name                                  "benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H31 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-08 
_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                        429.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YHJ 
_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        7LYH 
_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 
YHJ C10 C1  C 0 1 Y N N N N N -21.193 5.415  16.227 5.816  1.392  -1.051 C10 YHJ 1  
YHJ C13 C2  C 0 1 N N R N N N -21.009 -0.936 16.579 0.518  -3.226 0.353  C13 YHJ 2  
YHJ C15 C3  C 0 1 N N N N N N -19.252 -1.815 18.174 -0.023 -4.663 -1.587 C15 YHJ 3  
YHJ C17 C4  C 0 1 N N S N N N -20.219 -1.605 15.946 -0.760 -2.680 -0.357 C17 YHJ 4  
YHJ C21 C5  C 0 1 N N S N N N -17.732 -2.028 11.956 -3.262 0.487  1.633  C21 YHJ 5  
YHJ C22 C6  C 0 1 N N N N N N -16.641 -1.118 11.262 -4.486 1.204  1.060  C22 YHJ 6  
YHJ C24 C7  C 0 1 N N N N N N -18.410 0.299  9.917  -5.243 3.133  -0.387 C24 YHJ 7  
YHJ O01 O1  O 0 1 N N N N N N -18.218 1.837  14.235 0.925  1.264  -0.369 O01 YHJ 8  
YHJ C02 C8  C 0 1 N N N N N N -19.140 1.920  14.977 1.572  0.241  -0.263 C02 YHJ 9  
YHJ O03 O2  O 0 1 N N N N N N -19.635 3.138  15.541 2.909  0.302  -0.121 O03 YHJ 10 
YHJ C04 C9  C 0 1 N N N N N N -19.615 4.188  14.614 3.511  1.624  -0.103 C04 YHJ 11 
YHJ C05 C10 C 0 1 Y N N N N N -20.182 5.466  15.244 5.003  1.494  0.062  C05 YHJ 12 
YHJ C06 C11 C 0 1 Y N N N N N -19.716 6.681  14.789 5.559  1.477  1.328  C06 YHJ 13 
YHJ C07 C12 C 0 1 Y N N N N N -20.208 7.858  15.320 6.928  1.358  1.480  C07 YHJ 14 
YHJ C08 C13 C 0 1 Y N N N N N -21.194 7.811  16.282 7.741  1.256  0.366  C08 YHJ 15 
YHJ C09 C14 C 0 1 Y N N N N N -21.676 6.598  16.742 7.185  1.273  -0.899 C09 YHJ 16 
YHJ N11 N1  N 0 1 N N N N N N -19.806 0.694  15.346 0.951  -0.954 -0.287 N11 YHJ 17 
YHJ C12 C15 C 0 1 N N N N N N -21.021 0.549  15.875 1.610  -2.266 -0.169 C12 YHJ 18 
YHJ C14 C16 C 0 1 N N N N N N -20.394 -0.884 18.143 0.737  -4.622 -0.251 C14 YHJ 19 
YHJ C16 C17 C 0 1 N N N N N N -19.263 -2.486 17.037 -0.652 -3.271 -1.781 C16 YHJ 20 
YHJ C18 C18 C 0 1 N N S N N N -19.202 -0.601 15.241 -0.496 -1.164 -0.436 C18 YHJ 21 
YHJ C19 C19 C 0 1 N N N N N N -19.118 -0.974 13.827 -1.231 -0.459 0.675  C19 YHJ 22 
YHJ N20 N2  N 0 1 N N N N N N -17.888 -1.567 13.377 -2.547 -0.198 0.553  N20 YHJ 23 
YHJ C23 C20 C 0 1 N N S N N N -17.098 0.306  10.927 -4.030 2.312  0.109  C23 YHJ 24 
YHJ C25 C21 C 0 1 N N N N N N -18.340 1.436  9.233  -5.585 2.420  -1.714 C25 YHJ 25 
YHJ N26 N3  N 0 1 N N N N N N -16.819 1.785  9.182  -4.332 1.798  -2.158 N26 YHJ 26 
YHJ C27 C22 C 0 1 N N N N N N -16.125 0.966  10.288 -3.443 1.719  -1.153 C27 YHJ 27 
YHJ O28 O3  O 0 1 N N N N N N -14.967 0.996  10.551 -2.331 1.243  -1.244 O28 YHJ 28 
YHJ C29 C23 C 0 1 N N N N N N -17.310 -3.516 12.054 -3.712 -0.537 2.676  C29 YHJ 29 
YHJ O30 O4  O 0 1 N N N N N N -17.452 -4.078 10.810 -4.669 -1.423 2.092  O30 YHJ 30 
YHJ O31 O5  O 0 1 N N N N N N -20.034 -0.798 13.083 -0.637 -0.127 1.680  O31 YHJ 31 
YHJ H1  H1  H 0 1 N N N N N N -21.581 4.467  16.569 5.381  1.401  -2.040 H1  YHJ 32 
YHJ H2  H2  H 0 1 N N N N N N -22.040 -1.318 16.622 0.437  -3.230 1.440  H2  YHJ 33 
YHJ H3  H3  H 0 1 N N N N N N -18.311 -1.254 18.271 0.668  -4.877 -2.402 H3  YHJ 34 
YHJ H4  H4  H 0 1 N N N N N N -19.354 -2.509 19.022 -0.803 -5.424 -1.549 H4  YHJ 35 
YHJ H5  H5  H 0 1 N N N N N N -20.640 -2.299 15.204 -1.686 -2.931 0.159  H5  YHJ 36 
YHJ H7  H7  H 0 1 N N N N N N -18.685 -1.942 11.413 -2.600 1.216  2.101  H7  YHJ 37 
YHJ H8  H8  H 0 1 N N N N N N -15.776 -1.048 11.938 -5.103 0.489  0.515  H8  YHJ 38 
YHJ H9  H9  H 0 1 N N N N N N -16.336 -1.607 10.325 -5.066 1.639  1.874  H9  YHJ 39 
YHJ H10 H10 H 0 1 N N N N N N -18.365 -0.563 9.235  -6.073 3.066  0.317  H10 YHJ 40 
YHJ H11 H11 H 0 1 N N N N N N -19.342 0.258  10.499 -4.966 4.172  -0.563 H11 YHJ 41 
YHJ H12 H12 H 0 1 N N N N N N -18.578 4.370  14.295 3.293  2.135  -1.041 H12 YHJ 42 
YHJ H13 H13 H 0 1 N N N N N N -20.225 3.913  13.741 3.102  2.198  0.728  H13 YHJ 43 
YHJ H14 H14 H 0 1 N N N N N N -18.964 6.713  14.015 4.924  1.556  2.198  H14 YHJ 44 
YHJ H15 H15 H 0 1 N N N N N N -19.822 8.809  14.983 7.363  1.345  2.468  H15 YHJ 45 
YHJ H16 H16 H 0 1 N N N N N N -21.595 8.731  16.681 8.810  1.163  0.485  H16 YHJ 46 
YHJ H17 H17 H 0 1 N N N N N N -22.436 6.579  17.510 7.820  1.193  -1.769 H17 YHJ 47 
YHJ H18 H18 H 0 1 N N N N N N -21.791 0.598  15.091 2.435  -2.211 0.542  H18 YHJ 48 
YHJ H19 H19 H 0 1 N N N N N N -21.211 1.330  16.626 1.970  -2.597 -1.142 H19 YHJ 49 
YHJ H20 H20 H 0 1 N N N N N N -20.060 0.135  18.386 1.800  -4.789 -0.424 H20 YHJ 50 
YHJ H21 H21 H 0 1 N N N N N N -21.162 -1.200 18.864 0.344  -5.383 0.422  H21 YHJ 51 
YHJ H22 H22 H 0 1 N N N N N N -18.239 -2.584 16.647 -0.009 -2.648 -2.402 H22 YHJ 52 
YHJ H23 H23 H 0 1 N N N N N N -19.693 -3.486 17.193 -1.641 -3.362 -2.229 H23 YHJ 53 
YHJ H25 H25 H 0 1 N N N N N N -18.221 -0.648 15.737 -0.827 -0.781 -1.401 H25 YHJ 54 
YHJ H26 H26 H 0 1 N N N N N N -17.128 -1.674 14.018 -3.022 -0.463 -0.251 H26 YHJ 55 
YHJ H27 H27 H 0 1 N N N N N N -17.397 0.814  11.856 -3.306 2.961  0.601  H27 YHJ 56 
YHJ H28 H28 H 0 1 N N N N N N -18.740 1.301  8.217  -6.346 1.658  -1.548 H28 YHJ 57 
YHJ H29 H29 H 0 1 N N N N N N -18.902 2.231  9.746  -5.929 3.143  -2.453 H29 YHJ 58 
YHJ H30 H30 H 0 1 N N N N N N -16.377 2.421  8.550  -4.166 1.483  -3.060 H30 YHJ 59 
YHJ H31 H31 H 0 1 N N N N N N -16.261 -3.586 12.378 -2.850 -1.109 3.020  H31 YHJ 60 
YHJ H32 H32 H 0 1 N N N N N N -17.953 -4.040 12.776 -4.165 -0.019 3.522  H32 YHJ 61 
YHJ H33 H33 H 0 1 N N N N N N -17.199 -4.993 10.845 -4.999 -2.101 2.698  H33 YHJ 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 
YHJ C10 C05 DOUB Y N 1  
YHJ C10 C09 SING Y N 2  
YHJ C13 C17 SING N N 3  
YHJ C13 C12 SING N N 4  
YHJ C13 C14 SING N N 5  
YHJ C15 C14 SING N N 6  
YHJ C15 C16 SING N N 7  
YHJ C17 C18 SING N N 8  
YHJ C21 C22 SING N N 9  
YHJ C21 N20 SING N N 10 
YHJ C21 C29 SING N N 11 
YHJ C22 C23 SING N N 12 
YHJ C24 C23 SING N N 13 
YHJ C24 C25 SING N N 14 
YHJ O01 C02 DOUB N N 15 
YHJ C02 O03 SING N N 16 
YHJ C02 N11 SING N N 17 
YHJ O03 C04 SING N N 18 
YHJ C04 C05 SING N N 19 
YHJ C05 C06 SING Y N 20 
YHJ C06 C07 DOUB Y N 21 
YHJ C07 C08 SING Y N 22 
YHJ C08 C09 DOUB Y N 23 
YHJ N11 C12 SING N N 24 
YHJ N11 C18 SING N N 25 
YHJ C18 C19 SING N N 26 
YHJ C19 N20 SING N N 27 
YHJ C19 O31 DOUB N N 28 
YHJ C23 C27 SING N N 29 
YHJ C25 N26 SING N N 30 
YHJ N26 C27 SING N N 31 
YHJ C27 O28 DOUB N N 32 
YHJ C29 O30 SING N N 33 
YHJ C10 H1  SING N N 34 
YHJ C13 H2  SING N N 35 
YHJ C15 H3  SING N N 36 
YHJ C15 H4  SING N N 37 
YHJ C17 H5  SING N N 38 
YHJ C21 H7  SING N N 39 
YHJ C22 H8  SING N N 40 
YHJ C22 H9  SING N N 41 
YHJ C24 H10 SING N N 42 
YHJ C24 H11 SING N N 43 
YHJ C04 H12 SING N N 44 
YHJ C04 H13 SING N N 45 
YHJ C06 H14 SING N N 46 
YHJ C07 H15 SING N N 47 
YHJ C08 H16 SING N N 48 
YHJ C09 H17 SING N N 49 
YHJ C12 H18 SING N N 50 
YHJ C12 H19 SING N N 51 
YHJ C14 H20 SING N N 52 
YHJ C14 H21 SING N N 53 
YHJ C16 H22 SING N N 54 
YHJ C16 H23 SING N N 55 
YHJ C18 H25 SING N N 56 
YHJ N20 H26 SING N N 57 
YHJ C23 H27 SING N N 58 
YHJ C25 H28 SING N N 59 
YHJ C25 H29 SING N N 60 
YHJ N26 H30 SING N N 61 
YHJ C29 H31 SING N N 62 
YHJ C29 H32 SING N N 63 
YHJ O30 H33 SING N N 64 
YHJ C17 C16 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 
YHJ SMILES           ACDLabs              12.01 "O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)OCc1ccccc1"                                                                                                                                               
YHJ InChI            InChI                1.03  "InChI=1S/C23H31N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,16-20,27H,4,7-14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1" 
YHJ InChIKey         InChI                1.03  BQHAUUUZCGWWEE-HVTWWXFQSA-N                                                                                                                                                                      
YHJ SMILES_CANONICAL CACTVS               3.385 "OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)OCc4ccccc4"                                                                                                                         
YHJ SMILES           CACTVS               3.385 "OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC[CH]3CN2C(=O)OCc4ccccc4"                                                                                                                                
YHJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2C[C@@H]3CCCC3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO"                                                                                                                          
YHJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)CO"                                                                                                                                             
# 
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 
YHJ "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate"                                                       
YHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) (3~{S},6~{a}~{R})-3-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YHJ "Create component" 2021-03-08 RCSB 
YHJ "Initial release"  2021-03-17 RCSB 
YHJ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            YHJ 
_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               C29 
_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      ? 
# 
