data_A1AF8
# 
_chem_comp.id                                    A1AF8 
_chem_comp.name                                  "7-{(4S)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H32 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-28 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        368.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AF8 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1AF8 C10 C1  C 0 1 N N N N N N ? ? ? -6.516 1.002  -0.771 C10 A1AF8 1  
A1AF8 C15 C2  C 0 1 N N N N N N ? ? ? 1.253  -0.092 -0.339 C15 A1AF8 2  
A1AF8 C17 C3  C 0 1 N N R N N N ? ? ? 3.332  1.257  -0.021 C17 A1AF8 3  
A1AF8 C20 C4  C 0 1 N N N N N N ? ? ? 5.409  2.601  0.330  C20 A1AF8 4  
A1AF8 C21 C5  C 0 1 N N N N N N ? ? ? 6.912  2.529  0.608  C21 A1AF8 5  
A1AF8 C22 C6  C 0 1 N N N N N N ? ? ? 7.602  1.755  -0.517 C22 A1AF8 6  
A1AF8 C24 C7  C 0 1 N N N N N N ? ? ? 5.525  0.411  -0.867 C24 A1AF8 7  
A1AF8 C02 C8  C 0 1 N N N N N N ? ? ? -0.370 -3.372 0.627  C02 A1AF8 8  
A1AF8 C04 C9  C 0 1 N N S N N N ? ? ? 0.104  -1.997 1.055  C04 A1AF8 9  
A1AF8 C05 C10 C 0 1 N N N N N N ? ? ? -1.069 -1.158 1.564  C05 A1AF8 10 
A1AF8 C06 C11 C 0 1 N N N N N N ? ? ? -2.121 -1.030 0.460  C06 A1AF8 11 
A1AF8 C07 C12 C 0 1 N N N N N N ? ? ? -3.239 -0.094 0.927  C07 A1AF8 12 
A1AF8 C08 C13 C 0 1 N N N N N N ? ? ? -4.346 -0.057 -0.128 C08 A1AF8 13 
A1AF8 C09 C14 C 0 1 N N N N N N ? ? ? -5.408 0.964  0.284  C09 A1AF8 14 
A1AF8 C11 C15 C 0 1 N N N N N N ? ? ? -7.562 2.008  -0.365 C11 A1AF8 15 
A1AF8 C16 C16 C 0 1 N N N N N N ? ? ? 2.733  -0.150 0.044  C16 A1AF8 16 
A1AF8 C19 C17 C 0 1 N N N N N N ? ? ? 4.835  1.185  0.258  C19 A1AF8 17 
A1AF8 C23 C18 C 0 1 N N N N N N ? ? ? 7.028  0.339  -0.589 C23 A1AF8 18 
A1AF8 C25 C19 C 0 1 N N N N N N ? ? ? 0.505  -2.352 -1.142 C25 A1AF8 19 
A1AF8 N03 N1  N 0 1 N N N N N N ? ? ? -0.078 -3.466 -0.686 N03 A1AF8 20 
A1AF8 N14 N2  N 0 1 N N N N N N ? ? ? 0.656  -1.421 -0.183 N14 A1AF8 21 
A1AF8 O01 O1  O 0 1 N N N N N N ? ? ? -0.898 -4.214 1.321  O01 A1AF8 22 
A1AF8 O12 O2  O 0 1 N N N N N N ? ? ? -8.635 2.212  -1.145 O12 A1AF8 23 
A1AF8 O13 O3  O 0 1 N N N N N N ? ? ? -7.435 2.630  0.663  O13 A1AF8 24 
A1AF8 O18 O4  O 0 1 N N N N N N ? ? ? 2.705  2.087  0.959  O18 A1AF8 25 
A1AF8 O26 O5  O 0 1 N N N N N N ? ? ? 0.859  -2.198 -2.295 O26 A1AF8 26 
A1AF8 H1  H1  H 0 1 N N N N N N ? ? ? -6.091 1.288  -1.733 H1  A1AF8 27 
A1AF8 H2  H2  H 0 1 N N N N N N ? ? ? -6.972 0.016  -0.854 H2  A1AF8 28 
A1AF8 H3  H3  H 0 1 N N N N N N ? ? ? 0.738  0.617  0.309  H3  A1AF8 29 
A1AF8 H4  H4  H 0 1 N N N N N N ? ? ? 1.159  0.229  -1.377 H4  A1AF8 30 
A1AF8 H5  H5  H 0 1 N N N N N N ? ? ? 3.166  1.677  -1.013 H5  A1AF8 31 
A1AF8 H6  H6  H 0 1 N N N N N N ? ? ? 4.917  3.152  1.131  H6  A1AF8 32 
A1AF8 H7  H7  H 0 1 N N N N N N ? ? ? 5.239  3.111  -0.619 H7  A1AF8 33 
A1AF8 H8  H8  H 0 1 N N N N N N ? ? ? 7.320  3.538  0.660  H8  A1AF8 34 
A1AF8 H9  H9  H 0 1 N N N N N N ? ? ? 7.081  2.019  1.557  H9  A1AF8 35 
A1AF8 H10 H10 H 0 1 N N N N N N ? ? ? 7.432  2.265  -1.465 H10 A1AF8 36 
A1AF8 H11 H11 H 0 1 N N N N N N ? ? ? 8.673  1.704  -0.319 H11 A1AF8 37 
A1AF8 H12 H12 H 0 1 N N N N N N ? ? ? 5.117  -0.598 -0.919 H12 A1AF8 38 
A1AF8 H13 H13 H 0 1 N N N N N N ? ? ? 5.356  0.921  -1.816 H13 A1AF8 39 
A1AF8 H14 H14 H 0 1 N N N N N N ? ? ? 0.876  -2.079 1.820  H14 A1AF8 40 
A1AF8 H15 H15 H 0 1 N N N N N N ? ? ? -1.512 -1.642 2.434  H15 A1AF8 41 
A1AF8 H16 H16 H 0 1 N N N N N N ? ? ? -0.712 -0.166 1.842  H16 A1AF8 42 
A1AF8 H17 H17 H 0 1 N N N N N N ? ? ? -1.658 -0.622 -0.438 H17 A1AF8 43 
A1AF8 H18 H18 H 0 1 N N N N N N ? ? ? -2.538 -2.013 0.240  H18 A1AF8 44 
A1AF8 H19 H19 H 0 1 N N N N N N ? ? ? -3.647 -0.458 1.870  H19 A1AF8 45 
A1AF8 H20 H20 H 0 1 N N N N N N ? ? ? -2.837 0.909  1.069  H20 A1AF8 46 
A1AF8 H21 H21 H 0 1 N N N N N N ? ? ? -3.921 0.229  -1.090 H21 A1AF8 47 
A1AF8 H22 H22 H 0 1 N N N N N N ? ? ? -4.802 -1.043 -0.211 H22 A1AF8 48 
A1AF8 H23 H23 H 0 1 N N N N N N ? ? ? -4.952 1.951  0.367  H23 A1AF8 49 
A1AF8 H24 H24 H 0 1 N N N N N N ? ? ? -5.833 0.678  1.246  H24 A1AF8 50 
A1AF8 H25 H25 H 0 1 N N N N N N ? ? ? 2.832  -0.540 1.057  H25 A1AF8 51 
A1AF8 H26 H26 H 0 1 N N N N N N ? ? ? 3.263  -0.802 -0.650 H26 A1AF8 52 
A1AF8 H27 H27 H 0 1 N N N N N N ? ? ? 5.005  0.675  1.206  H27 A1AF8 53 
A1AF8 H28 H28 H 0 1 N N N N N N ? ? ? 7.520  -0.212 -1.390 H28 A1AF8 54 
A1AF8 H29 H29 H 0 1 N N N N N N ? ? ? 7.198  -0.170 0.360  H29 A1AF8 55 
A1AF8 H30 H30 H 0 1 N N N N N N ? ? ? -0.268 -4.245 -1.232 H30 A1AF8 56 
A1AF8 H31 H31 H 0 1 N N N N N N ? ? ? -9.280 2.867  -0.843 H31 A1AF8 57 
A1AF8 H32 H32 H 0 1 N N N N N N ? ? ? 2.813  1.773  1.868  H32 A1AF8 58 
# 
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 
A1AF8 O18 C17 SING N N 1  
A1AF8 C20 C21 SING N N 2  
A1AF8 C20 C19 SING N N 3  
A1AF8 C21 C22 SING N N 4  
A1AF8 O26 C25 DOUB N N 5  
A1AF8 C19 C17 SING N N 6  
A1AF8 C19 C24 SING N N 7  
A1AF8 C17 C16 SING N N 8  
A1AF8 C16 C15 SING N N 9  
A1AF8 C25 N14 SING N N 10 
A1AF8 C25 N03 SING N N 11 
A1AF8 C22 C23 SING N N 12 
A1AF8 C15 N14 SING N N 13 
A1AF8 C24 C23 SING N N 14 
A1AF8 N14 C04 SING N N 15 
A1AF8 N03 C02 SING N N 16 
A1AF8 C04 C02 SING N N 17 
A1AF8 C04 C05 SING N N 18 
A1AF8 C02 O01 DOUB N N 19 
A1AF8 C05 C06 SING N N 20 
A1AF8 C06 C07 SING N N 21 
A1AF8 C07 C08 SING N N 22 
A1AF8 C09 C08 SING N N 23 
A1AF8 C09 C10 SING N N 24 
A1AF8 O13 C11 DOUB N N 25 
A1AF8 C10 C11 SING N N 26 
A1AF8 C11 O12 SING N N 27 
A1AF8 C10 H1  SING N N 28 
A1AF8 C10 H2  SING N N 29 
A1AF8 C15 H3  SING N N 30 
A1AF8 C15 H4  SING N N 31 
A1AF8 C17 H5  SING N N 32 
A1AF8 C20 H6  SING N N 33 
A1AF8 C20 H7  SING N N 34 
A1AF8 C21 H8  SING N N 35 
A1AF8 C21 H9  SING N N 36 
A1AF8 C22 H10 SING N N 37 
A1AF8 C22 H11 SING N N 38 
A1AF8 C24 H12 SING N N 39 
A1AF8 C24 H13 SING N N 40 
A1AF8 C04 H14 SING N N 41 
A1AF8 C05 H15 SING N N 42 
A1AF8 C05 H16 SING N N 43 
A1AF8 C06 H17 SING N N 44 
A1AF8 C06 H18 SING N N 45 
A1AF8 C07 H19 SING N N 46 
A1AF8 C07 H20 SING N N 47 
A1AF8 C08 H21 SING N N 48 
A1AF8 C08 H22 SING N N 49 
A1AF8 C09 H23 SING N N 50 
A1AF8 C09 H24 SING N N 51 
A1AF8 C16 H25 SING N N 52 
A1AF8 C16 H26 SING N N 53 
A1AF8 C19 H27 SING N N 54 
A1AF8 C23 H28 SING N N 55 
A1AF8 C23 H29 SING N N 56 
A1AF8 N03 H30 SING N N 57 
A1AF8 O12 H31 SING N N 58 
A1AF8 O18 H32 SING N N 59 
# 
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 
A1AF8 SMILES           ACDLabs              12.01 "OC(CCN1C(=O)NC(=O)C1CCCCCCC(=O)O)C1CCCCC1"                                                                                                              
A1AF8 InChI            InChI                1.06  "InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m0/s1" 
A1AF8 InChIKey         InChI                1.06  ZIDQIOZJEJFMOH-JKSUJKDBSA-N                                                                                                                              
A1AF8 SMILES_CANONICAL CACTVS               3.385 "O[C@H](CCN1[C@@H](CCCCCCC(O)=O)C(=O)NC1=O)C2CCCCC2"                                                                                                     
A1AF8 SMILES           CACTVS               3.385 "O[CH](CCN1[CH](CCCCCCC(O)=O)C(=O)NC1=O)C2CCCCC2"                                                                                                        
A1AF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)[C@@H](CCN2[C@H](C(=O)NC2=O)CCCCCCC(=O)O)O"                                                                                                   
A1AF8 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O"                                                                                                            
# 
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 
A1AF8 "SYSTEMATIC NAME" ACDLabs              12.01 "7-{(4S)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic acid"                      
A1AF8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[(4~{S})-3-[(3~{R})-3-cyclohexyl-3-oxidanyl-propyl]-2,5-bis(oxidanylidene)imidazolidin-4-yl]heptanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AF8 "Create component"   2024-02-28 RCSB 
A1AF8 "Modify coordinates" 2025-05-19 RCSB 
A1AF8 "Initial release"    2025-05-28 RCSB 
# 
