data_A1H5T
# 
_chem_comp.id                                    A1H5T 
_chem_comp.name                                  "(~{Z},3~{R})-3-oxidanyldodec-5-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-07 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        214.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5T 
_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        8S8N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H5T O    O1  O 0 1 N N N N N N -4.354 -0.310 -0.422 -5.016 0.184  -0.766 O    A1H5T 1  
A1H5T CA   C1  C 0 1 N N N N N N -6.696 -0.199 0.166  -3.130 0.945  0.425  CA   A1H5T 2  
A1H5T C    C2  C 0 1 N N N N N N -5.504 -0.247 -0.850 -4.513 1.097  -0.155 C    A1H5T 3  
A1H5T CB   C3  C 0 1 N N R N N N -6.685 0.935  1.176  -2.591 -0.450 0.098  CB   A1H5T 4  
A1H5T CG2  C4  C 0 1 N N N N N N -6.776 2.285  0.440  -1.143 -0.562 0.577  CG2  A1H5T 5  
A1H5T OG1  O2  O 0 1 N N N N N N -7.815 0.865  2.018  -3.389 -1.435 0.759  OG1  A1H5T 6  
A1H5T CD   C5  C 0 1 N N N N N N -8.092 2.658  -0.163 -0.573 -1.889 0.148  CD   A1H5T 7  
A1H5T CE   C6  C 0 1 N N N N N N -8.238 3.626  -1.163 0.560  -1.934 -0.508 CE   A1H5T 8  
A1H5T CH   C7  C 0 1 N N N N N N -6.624 4.175  -3.143 2.805  -0.929 -0.192 CH   A1H5T 9  
A1H5T CI   C8  C 0 1 N N N N N N -4.471 4.250  -4.711 5.062  0.094  0.122  CI   A1H5T 10 
A1H5T CK   C9  C 0 1 N N N N N N -3.222 5.047  -5.243 5.893  1.367  -0.058 CK   A1H5T 11 
A1H5T CL   C10 C 0 1 N N N N N N -2.428 4.358  -6.443 7.320  1.118  0.436  CL   A1H5T 12 
A1H5T CF   C11 C 0 1 N N N N N N -7.125 4.578  -1.718 1.379  -0.681 -0.686 CF   A1H5T 13 
A1H5T CT   C12 C 0 1 N N N N N N -5.337 4.958  -3.631 3.636  0.343  -0.372 CT   A1H5T 14 
A1H5T O1   O3  O 0 1 N Y N N N N -5.811 -0.380 -2.159 -5.186 2.247  0.008  O1   A1H5T 15 
A1H5T HA1  H1  H 0 1 N N N N N N -7.627 -0.119 -0.415 -2.471 1.699  -0.006 HA1  A1H5T 16 
A1H5T HA2  H2  H 0 1 N N N N N N -6.694 -1.145 0.727  -3.173 1.074  1.506  HA2  A1H5T 17 
A1H5T HB   H3  H 0 1 N N N N N N -5.753 0.901  1.759  -2.632 -0.612 -0.979 HB   A1H5T 18 
A1H5T HG22 H4  H 0 0 N N N N N N -6.035 2.267  -0.373 -0.553 0.245  0.142  HG22 A1H5T 19 
A1H5T HG21 H5  H 0 0 N N N N N N -6.510 3.072  1.161  -1.112 -0.488 1.664  HG21 A1H5T 20 
A1H5T HG1  H6  H 0 1 N N N N N N -7.791 1.581  2.642  -3.399 -1.351 1.722  HG1  A1H5T 21 
A1H5T HD   H7  H 0 1 N N N N N N -8.978 2.153  0.192  -1.099 -2.803 0.381  HD   A1H5T 22 
A1H5T HE   H8  H 0 1 N N N N N N -9.221 3.727  -1.598 0.908  -2.869 -0.922 HE   A1H5T 23 
A1H5T HH2  H9  H 0 1 N N N N N N -7.436 4.367  -3.860 2.782  -1.202 0.863  HH2  A1H5T 24 
A1H5T HH1  H10 H 0 1 N N N N N N -6.390 3.100  -3.134 3.253  -1.740 -0.766 HH1  A1H5T 25 
A1H5T HI2  H11 H 0 1 N N N N N N -5.121 4.034  -5.572 5.510  -0.716 -0.452 HI2  A1H5T 26 
A1H5T HI1  H12 H 0 1 N N N N N N -4.106 3.306  -4.281 5.039  -0.178 1.177  HI1  A1H5T 27 
A1H5T HK2  H13 H 0 1 N N N N N N -2.522 5.179  -4.405 5.916  1.639  -1.113 HK2  A1H5T 28 
A1H5T HK1  H14 H 0 1 N N N N N N -3.570 6.032  -5.588 5.445  2.178  0.517  HK1  A1H5T 29 
A1H5T HL2  H15 H 0 1 N N N N N N -1.580 4.995  -6.735 7.297  0.846  1.491  HL2  A1H5T 30 
A1H5T HL3  H16 H 0 1 N N N N N N -2.054 3.376  -6.119 7.767  0.308  -0.139 HL3  A1H5T 31 
A1H5T HL1  H17 H 0 1 N N N N N N -3.103 4.228  -7.302 7.911  2.025  0.308  HL1  A1H5T 32 
A1H5T HF2  H18 H 0 1 N N N N N N -6.269 4.555  -1.027 1.402  -0.409 -1.741 HF2  A1H5T 33 
A1H5T HF1  H19 H 0 1 N N N N N N -7.531 5.599  -1.766 0.931  0.130  -0.111 HF1  A1H5T 34 
A1H5T HT2  H20 H 0 1 N N N N N N -4.699 5.135  -2.753 3.659  0.615  -1.427 HT2  A1H5T 35 
A1H5T HT1  H21 H 0 1 N N N N N N -5.668 5.922  -4.045 3.188  1.153  0.203  HT1  A1H5T 36 
A1H5T H1   H22 H 0 1 N N N N N N -5.016 -0.523 -2.658 -6.069 2.298  -0.381 H1   A1H5T 37 
# 
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 
A1H5T CL  CK   SING N N 1  
A1H5T CK  CI   SING N N 2  
A1H5T CI  CT   SING N N 3  
A1H5T CT  CH   SING N N 4  
A1H5T CH  CF   SING N N 5  
A1H5T CF  CE   SING N N 6  
A1H5T CE  CD   DOUB N Z 7  
A1H5T C   O    DOUB N N 8  
A1H5T C   CA   SING N N 9  
A1H5T CD  CG2  SING N N 10 
A1H5T CA  CB   SING N N 11 
A1H5T CG2 CB   SING N N 12 
A1H5T CB  OG1  SING N N 13 
A1H5T C   O1   SING N N 14 
A1H5T CA  HA1  SING N N 15 
A1H5T CA  HA2  SING N N 16 
A1H5T CB  HB   SING N N 17 
A1H5T CG2 HG22 SING N N 18 
A1H5T CG2 HG21 SING N N 19 
A1H5T OG1 HG1  SING N N 20 
A1H5T CD  HD   SING N N 21 
A1H5T CE  HE   SING N N 22 
A1H5T CH  HH2  SING N N 23 
A1H5T CH  HH1  SING N N 24 
A1H5T CI  HI2  SING N N 25 
A1H5T CI  HI1  SING N N 26 
A1H5T CK  HK2  SING N N 27 
A1H5T CK  HK1  SING N N 28 
A1H5T CL  HL2  SING N N 29 
A1H5T CL  HL3  SING N N 30 
A1H5T CL  HL1  SING N N 31 
A1H5T CF  HF2  SING N N 32 
A1H5T CF  HF1  SING N N 33 
A1H5T CT  HT2  SING N N 34 
A1H5T CT  HT1  SING N N 35 
A1H5T O1  H1   SING N N 36 
# 
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 
A1H5T InChI            InChI                1.06  "InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h7-8,11,13H,2-6,9-10H2,1H3,(H,14,15)/b8-7-/t11-/m1/s1" 
A1H5T InChIKey         InChI                1.06  GZUALOWLHSCENG-SKVAFPRGSA-N                                                                                    
A1H5T SMILES_CANONICAL CACTVS               3.385 "CCCCCC\C=C/C[C@@H](O)CC(O)=O"                                                                                 
A1H5T SMILES           CACTVS               3.385 "CCCCCCC=CC[CH](O)CC(O)=O"                                                                                     
A1H5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC/C=C\C[C@H](CC(=O)O)O"                                                                                  
A1H5T SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCC=CCC(CC(=O)O)O"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H5T 
_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        "(~{Z},3~{R})-3-oxidanyldodec-5-enoic 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 
A1H5T "Create component" 2024-03-07 PDBE 
A1H5T "Modify PCM"       2024-09-27 PDBE 
A1H5T "Initial release"  2025-02-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H5T 
_pdbx_chem_comp_pcm.modified_residue_id                DLE 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   N 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
