data_A1CA2
# 
_chem_comp.id                                    A1CA2 
_chem_comp.name                                  N-acetyl-S-geranylgeranyl-L-cysteine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H41 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "N-acetyl-S-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-L-cysteine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-01 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        435.663 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CA2 
_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        9ODX 
_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 
A1CA2 C01  C1  C 0 1 N N N N N N 4.961  -16.648 1.506  6.903   3.615  -1.044 C01  A1CA2 1  
A1CA2 C02  C2  C 0 1 N N N N N N 5.423  -16.768 2.969  7.226   2.490  -0.095 C02  A1CA2 2  
A1CA2 CA   C3  C 0 1 N N R N Y N 6.752  -17.921 4.744  7.271   0.123  0.480  C04  A1CA2 3  
A1CA2 C    C4  C 0 1 N N N N Y Y 7.964  -17.125 5.180  8.710   -0.286 0.303  C05  A1CA2 4  
A1CA2 CB   C5  C 0 1 N N N N N N 6.935  -19.406 5.106  6.361   -1.071 0.184  C08  A1CA2 5  
A1CA2 C10  C6  C 0 1 N N N N N N 9.853  -19.842 4.696  3.721   -2.102 0.009  C10  A1CA2 6  
A1CA2 C11  C7  C 0 1 N N N N N N 9.803  -20.446 6.125  2.241   -1.853 0.143  C11  A1CA2 7  
A1CA2 C12  C8  C 0 1 N N N N N N 10.518 -19.918 7.140  1.465   -1.937 -0.909 C12  A1CA2 8  
A1CA2 C13  C9  C 0 1 N N N N N N 11.448 -18.702 6.989  2.064   -2.181 -2.270 C13  A1CA2 9  
A1CA2 C14  C10 C 0 1 N N N N N N 10.363 -20.602 8.520  -0.027  -1.791 -0.757 C14  A1CA2 10 
A1CA2 C15  C11 C 0 1 N N N N N N 9.446  -19.682 9.394  -0.428  -0.340 -1.031 C15  A1CA2 11 
A1CA2 C16  C12 C 0 1 N N N N N N 9.672  -20.246 10.814 -1.920  -0.194 -0.880 C16  A1CA2 12 
A1CA2 C17  C13 C 0 1 N N N N N N 8.607  -20.642 11.554 -2.411  0.626  0.016  C17  A1CA2 13 
A1CA2 C18  C14 C 0 1 N N N N N N 8.802  -21.246 12.983 -3.900  0.838  0.109  C18  A1CA2 14 
A1CA2 C19  C15 C 0 1 N N N N N N 7.892  -20.538 14.000 -4.483  -0.094 1.172  C19  A1CA2 15 
A1CA2 C20  C16 C 0 1 N N N N N N 8.615  -19.338 14.644 -5.972  0.119  1.265  C20  A1CA2 16 
A1CA2 C21  C17 C 0 1 N N N N N N 8.024  -18.141 14.645 -6.793  -0.862 0.980  C21  A1CA2 17 
A1CA2 C22  C18 C 0 1 N N N N N N 6.655  -17.927 14.019 -6.248  -2.201 0.556  C22  A1CA2 18 
A1CA2 C23  C19 C 0 1 N N N N N N 8.705  -16.922 15.319 -8.282  -0.650 1.078  C23  A1CA2 19 
A1CA2 C24  C20 C 0 1 N N N N N N 8.072  -16.863 16.742 -8.835  -0.275 -0.298 C24  A1CA2 20 
A1CA2 C25  C21 C 0 1 N N N N N N 8.141  -15.415 17.273 -10.324 -0.064 -0.200 C25  A1CA2 21 
A1CA2 C26  C22 C 0 1 N N N N N N 7.594  -15.044 18.434 -10.837 1.114  -0.458 C26  A1CA2 22 
A1CA2 C27  C23 C 0 1 N N N N N N 6.874  -16.030 19.361 -9.937  2.262  -0.835 C27  A1CA2 23 
A1CA2 C28  C24 C 0 1 N N N N N N 7.732  -13.569 18.839 -12.328 1.320  -0.378 C28  A1CA2 24 
A1CA2 C29  C25 C 0 1 N N N N N N 7.101  -20.591 11.192 -1.486  1.355  0.956  C29  A1CA2 25 
A1CA2 N    N1  N 0 1 N N N Y Y N 6.369  -17.815 3.337  6.956   1.216  -0.443 N03  A1CA2 26 
A1CA2 OXT  O1  O 0 1 N N N N Y Y 8.321  -17.226 6.370  9.223   -1.277 1.049  O06  A1CA2 27 
A1CA2 O    O2  O 0 1 N N N N Y Y 8.556  -16.284 4.469  9.403   0.278  -0.510 O07  A1CA2 28 
A1CA2 O30  O3  O 0 1 N N N N N N 5.042  -16.007 3.784  7.729   2.731  0.982  O30  A1CA2 29 
A1CA2 SG   S1  S 0 1 N N N N N N 8.194  -20.136 3.963  4.628   -0.580 0.397  S09  A1CA2 30 
A1CA2 H013 H1  H 0 0 N N N N N N 4.276  -15.793 1.406  5.833   3.620  -1.251 H013 A1CA2 31 
A1CA2 H011 H2  H 0 0 N N N N N N 5.836  -16.495 0.857  7.189   4.565  -0.593 H011 A1CA2 32 
A1CA2 H012 H3  H 0 0 N N N N N N 4.441  -17.571 1.209  7.452   3.474  -1.975 H012 A1CA2 33 
A1CA2 HA   H4  H 0 0 N N N N Y N 5.903  -17.558 5.342  7.111   0.456  1.506  H041 A1CA2 34 
A1CA2 HB2  H5  H 0 0 N N N N N N 7.282  -19.495 6.146  6.521   -1.404 -0.841 H081 A1CA2 35 
A1CA2 HB3  H6  H 0 0 N N N N N N 5.978  -19.937 4.992  6.595   -1.885 0.871  H082 A1CA2 36 
A1CA2 H101 H7  H 0 0 N N N N N N 10.629 -20.341 4.097  4.021   -2.890 0.700  H101 A1CA2 37 
A1CA2 H102 H8  H 0 0 N N N N N N 10.064 -18.763 4.744  3.947   -2.409 -1.012 H102 A1CA2 38 
A1CA2 H111 H9  H 0 0 N N N N N N 9.181  -21.309 6.311  1.820   -1.604 1.106  H111 A1CA2 39 
A1CA2 H132 H10 H 0 0 N N N N N N 11.912 -18.472 7.959  2.223   -3.250 -2.411 H132 A1CA2 40 
A1CA2 H133 H11 H 0 0 N N N N N N 12.233 -18.930 6.253  1.385   -1.810 -3.037 H133 A1CA2 41 
A1CA2 H131 H12 H 0 0 N N N N N N 10.865 -17.835 6.647  3.018   -1.658 -2.345 H131 A1CA2 42 
A1CA2 H142 H13 H 0 0 N N N N N N 9.898  -21.592 8.400  -0.531  -2.447 -1.468 H142 A1CA2 43 
A1CA2 H141 H14 H 0 0 N N N N N N 11.348 -20.715 8.997  -0.318  -2.063 0.257  H141 A1CA2 44 
A1CA2 H152 H15 H 0 0 N N N N N N 9.759  -18.630 9.329  0.075   0.316  -0.321 H152 A1CA2 45 
A1CA2 H151 H16 H 0 0 N N N N N N 8.391  -19.770 9.094  -0.137  -0.068 -2.046 H151 A1CA2 46 
A1CA2 H161 H17 H 0 0 N N N N N N 10.672 -20.324 11.215 -2.586  -0.764 -1.511 H161 A1CA2 47 
A1CA2 H182 H18 H 0 0 N N N N N N 9.851  -21.120 13.288 -4.102  1.874  0.382  H182 A1CA2 48 
A1CA2 H181 H19 H 0 0 N N N N N N 8.553  -22.317 12.960 -4.358  0.621  -0.856 H181 A1CA2 49 
A1CA2 H192 H20 H 0 0 N N N N N N 6.988  -20.180 13.486 -4.280  -1.129 0.899  H192 A1CA2 50 
A1CA2 H191 H21 H 0 0 N N N N N N 7.608  -21.252 14.787 -4.025  0.124  2.137  H191 A1CA2 51 
A1CA2 H201 H22 H 0 0 N N N N N N 9.590  -19.465 15.090 -6.363  1.080  1.565  H201 A1CA2 52 
A1CA2 H223 H23 H 0 0 N N N N N N 6.360  -16.873 14.132 -5.993  -2.786 1.439  H223 A1CA2 53 
A1CA2 H221 H24 H 0 0 N N N N N N 6.697  -18.184 12.950 -7.001  -2.732 -0.026 H221 A1CA2 54 
A1CA2 H222 H25 H 0 0 N N N N N N 5.917  -18.570 14.522 -5.356  -2.054 -0.053 H222 A1CA2 55 
A1CA2 H231 H26 H 0 0 N N N N N N 9.793  -17.070 15.383 -8.757  -1.569 1.423  H231 A1CA2 56 
A1CA2 H232 H27 H 0 0 N N N N N N 8.493  -15.999 14.760 -8.489  0.153  1.785  H232 A1CA2 57 
A1CA2 H242 H28 H 0 0 N N N N N N 7.022  -17.185 16.690 -8.360  0.644  -0.642 H242 A1CA2 58 
A1CA2 H241 H29 H 0 0 N N N N N N 8.627  -17.529 17.419 -8.628  -1.078 -1.005 H241 A1CA2 59 
A1CA2 H251 H30 H 0 0 N N N N N N 8.653  -14.671 16.681 -10.968 -0.883 0.083  H251 A1CA2 60 
A1CA2 H272 H31 H 0 0 N N N N N N 6.509  -15.497 20.252 -9.804  2.280  -1.917 H272 A1CA2 61 
A1CA2 H271 H32 H 0 0 N N N N N N 6.023  -16.479 18.828 -10.387 3.199  -0.509 H271 A1CA2 62 
A1CA2 H273 H33 H 0 0 N N N N N N 7.573  -16.822 19.668 -8.967  2.137  -0.353 H273 A1CA2 63 
A1CA2 H281 H34 H 0 0 N N N N N N 7.239  -13.407 19.809 -12.598 1.626  0.632  H281 A1CA2 64 
A1CA2 H283 H35 H 0 0 N N N N N N 8.798  -13.310 18.922 -12.626 2.095  -1.084 H283 A1CA2 65 
A1CA2 H282 H36 H 0 0 N N N N N N 7.258  -12.934 18.076 -12.837 0.389  -0.625 H282 A1CA2 66 
A1CA2 H291 H37 H 0 0 N N N N N N 6.509  -20.995 12.027 -1.113  2.258  0.472  H291 A1CA2 67 
A1CA2 H292 H38 H 0 0 N N N N N N 6.805  -19.549 11.003 -2.028  1.627  1.862  H292 A1CA2 68 
A1CA2 H293 H39 H 0 0 N N N N N N 6.920  -21.193 10.289 -0.647  0.709  1.215  H293 A1CA2 69 
A1CA2 H    H40 H 0 0 N N N Y Y N 6.743  -18.439 2.651  6.554   1.024  -1.304 H031 A1CA2 70 
A1CA2 HXT  H41 H 0 1 N N N N Y Y 9.023  -16.610 6.544  10.151  -1.503 0.900  H1   A1CA2 71 
# 
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 
A1CA2 C02 C01  SING N N 1  
A1CA2 OXT C    SING N N 2  
A1CA2 O   C    DOUB N N 3  
A1CA2 C   CA   SING N N 4  
A1CA2 CB  CA   SING N N 5  
A1CA2 SG  CB   SING N N 6  
A1CA2 C10 SG   SING N N 7  
A1CA2 C11 C10  SING N N 8  
A1CA2 C12 C11  DOUB N Z 9  
A1CA2 C13 C12  SING N N 10 
A1CA2 C14 C12  SING N N 11 
A1CA2 C15 C14  SING N N 12 
A1CA2 C16 C15  SING N N 13 
A1CA2 C17 C16  DOUB N Z 14 
A1CA2 C19 C18  SING N N 15 
A1CA2 C20 C19  SING N N 16 
A1CA2 C21 C20  DOUB N Z 17 
A1CA2 C22 C21  SING N N 18 
A1CA2 C23 C21  SING N N 19 
A1CA2 C24 C23  SING N N 20 
A1CA2 C25 C24  SING N N 21 
A1CA2 C26 C25  DOUB N N 22 
A1CA2 C27 C26  SING N N 23 
A1CA2 C28 C26  SING N N 24 
A1CA2 C18 C17  SING N N 25 
A1CA2 C29 C17  SING N N 26 
A1CA2 CA  N    SING N N 27 
A1CA2 N   C02  SING N N 28 
A1CA2 O30 C02  DOUB N N 29 
A1CA2 C01 H013 SING N N 30 
A1CA2 C01 H011 SING N N 31 
A1CA2 C01 H012 SING N N 32 
A1CA2 CA  HA   SING N N 33 
A1CA2 CB  HB2  SING N N 34 
A1CA2 CB  HB3  SING N N 35 
A1CA2 C10 H101 SING N N 36 
A1CA2 C10 H102 SING N N 37 
A1CA2 C11 H111 SING N N 38 
A1CA2 C13 H132 SING N N 39 
A1CA2 C13 H133 SING N N 40 
A1CA2 C13 H131 SING N N 41 
A1CA2 C14 H142 SING N N 42 
A1CA2 C14 H141 SING N N 43 
A1CA2 C15 H152 SING N N 44 
A1CA2 C15 H151 SING N N 45 
A1CA2 C16 H161 SING N N 46 
A1CA2 C18 H182 SING N N 47 
A1CA2 C18 H181 SING N N 48 
A1CA2 C19 H192 SING N N 49 
A1CA2 C19 H191 SING N N 50 
A1CA2 C20 H201 SING N N 51 
A1CA2 C22 H223 SING N N 52 
A1CA2 C22 H221 SING N N 53 
A1CA2 C22 H222 SING N N 54 
A1CA2 C23 H231 SING N N 55 
A1CA2 C23 H232 SING N N 56 
A1CA2 C24 H242 SING N N 57 
A1CA2 C24 H241 SING N N 58 
A1CA2 C25 H251 SING N N 59 
A1CA2 C27 H272 SING N N 60 
A1CA2 C27 H271 SING N N 61 
A1CA2 C27 H273 SING N N 62 
A1CA2 C28 H281 SING N N 63 
A1CA2 C28 H283 SING N N 64 
A1CA2 C28 H282 SING N N 65 
A1CA2 C29 H291 SING N N 66 
A1CA2 C29 H292 SING N N 67 
A1CA2 C29 H293 SING N N 68 
A1CA2 N   H    SING N N 69 
A1CA2 OXT HXT  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 
A1CA2 SMILES           ACDLabs              14.52   "O=C(C)NC(CSC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C(=O)O"                                                                                                                      
A1CA2 InChI            InChI                1.06    "InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/t24-/m0/s1" 
A1CA2 InChIKey         InChI                1.06    PKFBJSDMCRJYDC-DEOSSOPVSA-N                                                                                                                                                       
A1CA2 SMILES_CANONICAL CACTVS               3.385   "CC(C)=CCCC(/C)=C\CC\C(C)=C/CCC(/C)=C\CSC[C@H](NC(C)=O)C(O)=O"                                                                                                                    
A1CA2 SMILES           CACTVS               3.385   "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCSC[CH](NC(C)=O)C(O)=O"                                                                                                                           
A1CA2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)NC(=O)C)/C)/C)/C)C"                                                                                                                
A1CA2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CCCC(=CCCC(=CCCC(=CCSCC(C(=O)O)NC(=O)C)C)C)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 
A1CA2 "SYSTEMATIC NAME" ACDLabs              14.52   "N-acetyl-S-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-L-cysteine"                              
A1CA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-acetamido-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-propanoic 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 
A1CA2 "Create component" 2025-05-01 RCSB 
A1CA2 "Initial release"  2025-09-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1CA2 
_pdbx_chem_comp_synonyms.name         "N-acetyl-S-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-L-cysteine" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "systematic name" 
# 
