data_A1IRB
# 
_chem_comp.id                                    A1IRB 
_chem_comp.name                                  "cis-5-dodecenoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(~{E})-dodec-5-enoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        198.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRB 
_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        9GZ5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IRB C1  C1  C 0 1 N N N N N N -16.252 -0.930 -21.255 -5.032 -0.919 -0.002 C1  A1IRB 1  
A1IRB C2  C2  C 0 1 N N N N N N -15.221 -0.697 -22.353 -4.261 0.306  -0.420 C2  A1IRB 2  
A1IRB C3  C3  C 0 1 N N N N N N -13.892 -0.082 -21.884 -2.874 0.280  0.224  C3  A1IRB 3  
A1IRB C4  C4  C 0 1 N N N N N N -13.149 0.880  -22.752 -2.091 1.524  -0.201 C4  A1IRB 4  
A1IRB C5  C5  C 0 1 N N N N N N -13.042 0.877  -24.038 -0.724 1.498  0.433  C5  A1IRB 5  
A1IRB C6  C6  C 0 1 N N N N N N -12.429 2.048  -24.745 0.347  1.591  -0.315 C6  A1IRB 6  
A1IRB C7  C7  C 0 1 N N N N N N -12.638 1.969  -26.214 1.714  1.566  0.319  C7  A1IRB 7  
A1IRB O1  O1  O 0 1 N N N N N N -15.894 -1.422 -20.173 -6.284 -1.109 -0.448 O1  A1IRB 8  
A1IRB C8  C8  C 0 1 N N N N N N -12.094 3.158  -26.988 2.552  0.457  -0.321 C8  A1IRB 9  
A1IRB C9  C9  C 0 1 N N N N N N -12.481 3.154  -28.453 3.940  0.430  0.323  C9  A1IRB 10 
A1IRB C10 C10 C 0 1 N N N N N N -11.416 3.687  -29.363 4.778  -0.678 -0.316 C10 A1IRB 11 
A1IRB C11 C11 C 0 1 N N N N N N -11.514 5.116  -29.838 6.166  -0.705 0.327  C11 A1IRB 12 
A1IRB C12 C12 C 0 1 N N N N N N -11.075 6.092  -28.784 7.003  -1.814 -0.312 C12 A1IRB 13 
A1IRB O2  O2  O 0 1 N N N N N N -17.444 -0.678 -21.485 -4.523 -1.733 0.732  O2  A1IRB 14 
A1IRB H1  H1  H 0 1 N N N N N N -15.665 -0.020 -23.098 -4.158 0.318  -1.505 H1  A1IRB 15 
A1IRB H2  H2  H 0 1 N N N N N N -15.000 -1.666 -22.823 -4.795 1.200  -0.096 H2  A1IRB 16 
A1IRB H3  H3  H 0 1 N N N N N N -13.209 -0.922 -21.689 -2.977 0.269  1.309  H3  A1IRB 17 
A1IRB H4  H4  H 0 1 N N N N N N -14.104 0.444  -20.942 -2.340 -0.613 -0.100 H4  A1IRB 18 
A1IRB H5  H5  H 0 1 N N N N N N -12.112 0.838  -22.387 -1.988 1.535  -1.286 H5  A1IRB 19 
A1IRB H6  H6  H 0 1 N N N N N N -13.395 0.029  -24.606 -0.627 1.403  1.505  H6  A1IRB 20 
A1IRB H7  H7  H 0 1 N N N N N N -11.901 2.849  -24.249 0.251  1.687  -1.387 H7  A1IRB 21 
A1IRB H9  H9  H 0 1 N N N N N N -13.719 1.899  -26.405 2.204  2.527  0.164  H9  A1IRB 22 
A1IRB H10 H10 H 0 1 N N N N N N -12.141 1.060  -26.584 1.615  1.376  1.388  H10 A1IRB 23 
A1IRB H11 H11 H 0 1 N N N N N N -16.653 -1.550 -19.616 -6.739 -1.910 -0.152 H11 A1IRB 24 
A1IRB H12 H12 H 0 1 N N N N N N -10.996 3.146  -26.918 2.062  -0.504 -0.166 H12 A1IRB 25 
A1IRB H13 H13 H 0 1 N N N N N N -12.481 4.079  -26.528 2.651  0.646  -1.389 H13 A1IRB 26 
A1IRB H14 H14 H 0 1 N N N N N N -13.382 3.773  -28.575 4.430  1.391  0.169  H14 A1IRB 27 
A1IRB H15 H15 H 0 1 N N N N N N -12.704 2.118  -28.750 3.841  0.241  1.392  H15 A1IRB 28 
A1IRB H16 H16 H 0 1 N N N N N N -11.407 3.049  -30.259 4.287  -1.640 -0.162 H16 A1IRB 29 
A1IRB H17 H17 H 0 1 N N N N N N -10.458 3.588  -28.832 4.877  -0.489 -1.385 H17 A1IRB 30 
A1IRB H18 H18 H 0 1 N N N N N N -10.875 5.240  -30.725 6.656  0.256  0.173  H18 A1IRB 31 
A1IRB H19 H19 H 0 1 N N N N N N -12.559 5.330  -30.107 6.067  -0.895 1.396  H19 A1IRB 32 
A1IRB H20 H20 H 0 1 N N N N N N -11.163 7.117  -29.173 6.513  -2.775 -0.158 H20 A1IRB 33 
A1IRB H21 H21 H 0 1 N N N N N N -11.712 5.982  -27.894 7.102  -1.624 -1.381 H21 A1IRB 34 
A1IRB H22 H22 H 0 1 N N N N N N -10.028 5.892  -28.512 7.992  -1.832 0.147  H22 A1IRB 35 
A1IRB H23 H23 H 0 1 N N N N N N -13.583 1.862  -22.512 -2.625 2.417  0.123  H23 A1IRB 36 
# 
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 
A1IRB C11 C10 SING N N 1  
A1IRB C11 C12 SING N N 2  
A1IRB C10 C9  SING N N 3  
A1IRB C9  C8  SING N N 4  
A1IRB C8  C7  SING N N 5  
A1IRB C7  C6  SING N N 6  
A1IRB C6  C5  DOUB N E 7  
A1IRB C5  C4  SING N N 8  
A1IRB C4  C3  SING N N 9  
A1IRB C2  C3  SING N N 10 
A1IRB C2  C1  SING N N 11 
A1IRB O2  C1  DOUB N N 12 
A1IRB C1  O1  SING N N 13 
A1IRB C2  H1  SING N N 14 
A1IRB C2  H2  SING N N 15 
A1IRB C3  H3  SING N N 16 
A1IRB C3  H4  SING N N 17 
A1IRB C4  H5  SING N N 18 
A1IRB C5  H6  SING N N 19 
A1IRB C6  H7  SING N N 20 
A1IRB C7  H9  SING N N 21 
A1IRB C7  H10 SING N N 22 
A1IRB O1  H11 SING N N 23 
A1IRB C8  H12 SING N N 24 
A1IRB C8  H13 SING N N 25 
A1IRB C9  H14 SING N N 26 
A1IRB C9  H15 SING N N 27 
A1IRB C10 H16 SING N N 28 
A1IRB C10 H17 SING N N 29 
A1IRB C11 H18 SING N N 30 
A1IRB C11 H19 SING N N 31 
A1IRB C12 H20 SING N N 32 
A1IRB C12 H21 SING N N 33 
A1IRB C12 H22 SING N N 34 
A1IRB C4  H23 SING N N 35 
# 
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 
A1IRB InChI            InChI                1.06  "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7+" 
A1IRB InChIKey         InChI                1.06  IJBFSOLHRKELLR-BQYQJAHWSA-N                                                                
A1IRB SMILES_CANONICAL CACTVS               3.385 "CCCCCC\C=C\CCCC(O)=O"                                                                     
A1IRB SMILES           CACTVS               3.385 "CCCCCCC=CCCCC(O)=O"                                                                       
A1IRB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC/C=C/CCCC(=O)O"                                                                     
A1IRB SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCC=CCCCC(=O)O"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IRB 
_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        "(~{E})-dodec-5-enoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IRB 
_pdbx_chem_comp_synonyms.name         "(~{E})-dodec-5-enoic acid" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IRB "Create component" 2024-10-04 PDBE 
A1IRB "Initial release"  2025-10-15 RCSB 
# 
