data_A1LYT
# 
_chem_comp.id                                    A1LYT 
_chem_comp.name                                  "(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-[(2R)-1-oxidanylidenepropan-2-yl]cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-05 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        318.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYT 
_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        8YHG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_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 
A1LYT C11  C1  C 0 1 N N N N N N -1.205 3.115 38.434 -1.596 1.739  0.707  C11  A1LYT 1  
A1LYT C12  C2  C 0 1 N N N N N N -0.675 4.173 39.401 -0.391 1.357  0.287  C12  A1LYT 2  
A1LYT C13  C3  C 0 1 N N N N N N 1.334  5.654 39.226 0.234  -1.060 0.262  C13  A1LYT 3  
A1LYT C14  C4  C 0 1 N N R N N N 2.463  4.579 39.128 1.705  -0.957 -0.146 C14  A1LYT 4  
A1LYT C15  C5  C 0 1 N N S N N N 3.623  5.148 39.400 2.335  0.306  0.466  C15  A1LYT 5  
A1LYT C10  C6  C 0 1 N N N N N N -1.106 1.232 36.113 -4.637 2.164  0.017  C10  A1LYT 6  
A1LYT C01  C7  C 0 1 N N N N N N -0.967 6.516 38.496 -0.125 0.173  -1.895 C01  A1LYT 7  
A1LYT C02  C8  C 0 1 N N R N N N 0.014  5.264 38.586 -0.567 0.041  -0.436 C02  A1LYT 8  
A1LYT C03  C9  C 0 1 N N N N N N 0.164  4.612 37.165 -2.048 -0.257 -0.359 C03  A1LYT 9  
A1LYT C04  C10 C 0 1 N N N N N N 0.617  5.415 35.942 -2.714 -1.388 -0.893 C04  A1LYT 10 
A1LYT C07  C11 C 0 1 N N N N N N -0.947 3.604 37.079 -2.611 0.767  0.322  C07  A1LYT 11 
A1LYT C08  C12 C 0 1 N N N N N N -1.250 2.709 35.801 -4.079 0.884  0.641  C08  A1LYT 12 
A1LYT C09  C13 C 0 1 N N N N N N -2.650 3.037 35.240 -4.268 0.931  2.159  C09  A1LYT 13 
A1LYT C16  C14 C 0 1 N N R N N N 4.304  5.695 38.087 2.883  1.207  -0.642 C16  A1LYT 14 
A1LYT C17  C15 C 0 1 N N N N N N 5.306  6.802 38.461 1.890  2.338  -0.918 C17  A1LYT 15 
A1LYT C18  C16 C 0 1 N N N N N N 5.009  4.522 37.341 4.202  1.793  -0.207 C18  A1LYT 16 
A1LYT C20  C17 C 0 1 N N N N N N 4.579  3.944 40.001 3.485  -0.172 1.377  C20  A1LYT 17 
A1LYT C21  C18 C 0 1 N N N N N N 3.597  2.760 40.234 3.104  -1.630 1.736  C21  A1LYT 18 
A1LYT C22  C19 C 0 1 N N R N N N 2.391  3.408 40.333 2.494  -2.159 0.415  C22  A1LYT 19 
A1LYT C23  C20 C 0 1 N N N N N N 2.341  4.101 41.682 1.554  -3.334 0.692  C23  A1LYT 20 
A1LYT O05  O1  O 0 1 N N N N N N 0.973  6.631 36.046 -3.918 -1.505 -0.759 O05  A1LYT 21 
A1LYT O06  O2  O 0 1 N N N N N N 0.653  4.855 34.792 -2.014 -2.335 -1.552 O06  A1LYT 22 
A1LYT O19  O3  O 0 1 N N N N N N 4.593  4.137 36.274 5.201  1.575  -0.849 O19  A1LYT 23 
A1LYT H111 H1  H 0 0 N N N N N N -1.680 2.182 38.700 -1.794 2.644  1.262  H111 A1LYT 24 
A1LYT H121 H2  H 0 0 N N N N N N -0.771 4.152 40.476 0.538  1.889  0.434  H121 A1LYT 25 
A1LYT H132 H3  H 0 0 N N N N N N 1.693  6.570 38.735 -0.157 -2.034 -0.030 H132 A1LYT 26 
A1LYT H131 H4  H 0 0 N N N N N N 1.149  5.857 40.291 0.148  -0.942 1.342  H131 A1LYT 27 
A1LYT H141 H5  H 0 0 N N N N N N 2.427  4.079 38.149 1.790  -0.929 -1.232 H141 A1LYT 28 
A1LYT H151 H6  H 0 0 N N N N N N 3.557  5.953 40.146 1.593  0.846  1.054  H151 A1LYT 29 
A1LYT H101 H7  H 0 0 N N N N N N -0.099 1.037 36.509 -4.108 3.026  0.423  H101 A1LYT 30 
A1LYT H103 H8  H 0 0 N N N N N N -1.857 0.941 36.862 -4.502 2.131  -1.064 H103 A1LYT 31 
A1LYT H102 H9  H 0 0 N N N N N N -1.258 0.647 35.194 -5.699 2.249  0.249  H102 A1LYT 32 
A1LYT H012 H10 H 0 0 N N N N N N -1.072 6.973 39.491 -0.436 -0.712 -2.451 H012 A1LYT 33 
A1LYT H013 H11 H 0 0 N N N N N N -0.553 7.256 37.795 -0.585 1.058  -2.335 H013 A1LYT 34 
A1LYT H011 H12 H 0 0 N N N N N N -1.953 6.184 38.139 0.960  0.268  -1.940 H011 A1LYT 35 
A1LYT H081 H13 H 0 0 N N N N N N -0.508 2.972 35.033 -4.609 0.021  0.236  H081 A1LYT 36 
A1LYT H093 H14 H 0 0 N N N N N N -2.717 4.114 35.026 -5.330 1.015  2.390  H093 A1LYT 37 
A1LYT H091 H15 H 0 0 N N N N N N -2.816 2.468 34.313 -3.871 0.019  2.603  H091 A1LYT 38 
A1LYT H092 H16 H 0 0 N N N N N N -3.415 2.762 35.981 -3.739 1.793  2.564  H092 A1LYT 39 
A1LYT H161 H17 H 0 0 N N N N N N 3.525  6.117 37.435 3.028  0.621  -1.549 H161 A1LYT 40 
A1LYT H173 H18 H 0 0 N N N N N N 4.779  7.613 38.985 0.950  1.916  -1.276 H173 A1LYT 41 
A1LYT H172 H19 H 0 0 N N N N N N 6.083  6.386 39.119 1.711  2.897  0.000  H172 A1LYT 42 
A1LYT H171 H20 H 0 0 N N N N N N 5.772  7.198 37.547 2.300  3.005  -1.676 H171 A1LYT 43 
A1LYT H181 H21 H 0 0 N N N N N N 5.875  4.050 37.781 4.253  2.408  0.679  H181 A1LYT 44 
A1LYT H202 H22 H 0 0 N N N N N N 5.360  3.667 39.277 4.433  -0.147 0.840  H202 A1LYT 45 
A1LYT H201 H23 H 0 0 N N N N N N 5.049  4.254 40.946 3.540  0.443  2.276  H201 A1LYT 46 
A1LYT H212 H24 H 0 0 N N N N N N 3.606  2.060 39.386 3.989  -2.204 2.010  H212 A1LYT 47 
A1LYT H211 H25 H 0 0 N N N N N N 3.837  2.217 41.160 2.368  -1.650 2.540  H211 A1LYT 48 
A1LYT H221 H26 H 0 0 N N N N N N 1.515  2.763 40.170 3.282  -2.455 -0.278 H221 A1LYT 49 
A1LYT H232 H27 H 0 0 N N N N N N 1.382  4.630 41.788 1.068  -3.637 -0.236 H232 A1LYT 50 
A1LYT H233 H28 H 0 0 N N N N N N 2.437  3.353 42.482 2.127  -4.171 1.092  H233 A1LYT 51 
A1LYT H231 H29 H 0 0 N N N N N N 3.168  4.823 41.754 0.798  -3.032 1.416  H231 A1LYT 52 
A1LYT H1   H30 H 0 1 N N N N N N 0.962  5.478 34.145 -2.554 -3.067 -1.880 H1   A1LYT 53 
# 
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 
A1LYT C02 C01  SING N N 1  
A1LYT O05 C04  DOUB N N 2  
A1LYT O06 C04  SING N N 3  
A1LYT C04 C03  SING N N 4  
A1LYT C07 C03  DOUB N N 5  
A1LYT C09 C08  SING N N 6  
A1LYT C10 C08  SING N N 7  
A1LYT C08 C07  SING N N 8  
A1LYT C11 C07  SING N N 9  
A1LYT C12 C11  DOUB N N 10 
A1LYT C03 C02  SING N N 11 
A1LYT C13 C02  SING N N 12 
A1LYT C14 C13  SING N N 13 
A1LYT C15 C14  SING N N 14 
A1LYT C17 C16  SING N N 15 
A1LYT C18 C16  SING N N 16 
A1LYT O19 C18  DOUB N N 17 
A1LYT C16 C15  SING N N 18 
A1LYT C20 C15  SING N N 19 
A1LYT C21 C20  SING N N 20 
A1LYT C22 C21  SING N N 21 
A1LYT C23 C22  SING N N 22 
A1LYT C02 C12  SING N N 23 
A1LYT C14 C22  SING N N 24 
A1LYT C11 H111 SING N N 25 
A1LYT C12 H121 SING N N 26 
A1LYT C13 H132 SING N N 27 
A1LYT C13 H131 SING N N 28 
A1LYT C14 H141 SING N N 29 
A1LYT C15 H151 SING N N 30 
A1LYT C10 H101 SING N N 31 
A1LYT C10 H103 SING N N 32 
A1LYT C10 H102 SING N N 33 
A1LYT C01 H012 SING N N 34 
A1LYT C01 H013 SING N N 35 
A1LYT C01 H011 SING N N 36 
A1LYT C08 H081 SING N N 37 
A1LYT C09 H093 SING N N 38 
A1LYT C09 H091 SING N N 39 
A1LYT C09 H092 SING N N 40 
A1LYT C16 H161 SING N N 41 
A1LYT C17 H173 SING N N 42 
A1LYT C17 H172 SING N N 43 
A1LYT C17 H171 SING N N 44 
A1LYT C18 H181 SING N N 45 
A1LYT C20 H202 SING N N 46 
A1LYT C20 H201 SING N N 47 
A1LYT C21 H212 SING N N 48 
A1LYT C21 H211 SING N N 49 
A1LYT C22 H221 SING N N 50 
A1LYT C23 H232 SING N N 51 
A1LYT C23 H233 SING N N 52 
A1LYT C23 H231 SING N N 53 
A1LYT O06 H1   SING N N 54 
# 
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 
A1LYT InChI            InChI                1.06  "InChI=1S/C20H30O3/c1-12(2)15-8-9-20(5,18(15)19(22)23)10-17-13(3)6-7-16(17)14(4)11-21/h8-9,11-14,16-17H,6-7,10H2,1-5H3,(H,22,23)/t13-,14+,16-,17-,20+/m1/s1" 
A1LYT InChIKey         InChI                1.06  VQPPHPCZHCLABH-AENLNBOZSA-N                                                                                                                                  
A1LYT SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=C(C(O)=O)[C@](C)(C[C@@H]2[C@H](C)CC[C@@H]2[C@@H](C)C=O)C=C1"                                                                                        
A1LYT SMILES           CACTVS               3.385 "CC(C)C1=C(C(O)=O)[C](C)(C[CH]2[CH](C)CC[CH]2[CH](C)C=O)C=C1"                                                                                                
A1LYT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC[C@H]([C@@H]1C[C@@]2(C=CC(=C2C(=O)O)C(C)C)C)[C@@H](C)C=O"                                                                                         
A1LYT SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC(C1CC2(C=CC(=C2C(=O)O)C(C)C)C)C(C)C=O"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1LYT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(5~{R})-5-methyl-5-[[(1~{R},2~{R},5~{R})-2-methyl-5-[(2~{R})-1-oxidanylidenepropan-2-yl]cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic 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 
A1LYT "Create component" 2024-03-05 PDBJ 
A1LYT "Modify PCM"       2024-09-27 PDBE 
A1LYT "Initial release"  2025-10-22 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1LYT 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_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               C18 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
