data_MH9
# 
_chem_comp.id                                    MH9 
_chem_comp.name                                  "(2E,4E)-DODECA-2,4-DIENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C12 H20 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-28 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        196.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MH9 
_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        3BDM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
MH9 C    C    C 0 1 N N N N N N 58.489 -134.199 35.023 -5.533 0.398  -0.113 C    MH9 1  
MH9 O    O    O 0 1 N N N N N N 58.168 -135.222 35.678 -5.668 0.676  1.064  O    MH9 2  
MH9 C1   C1   C 0 1 N N N N N N 57.389 -133.445 34.385 -4.276 -0.044 -0.597 C1   MH9 3  
MH9 C2   C2   C 0 1 N N N N N N 56.066 -133.794 34.468 -3.226 -0.157 0.249  C2   MH9 4  
MH9 C3   C3   C 0 1 N N N N N N 55.074 -132.973 33.751 -1.929 -0.614 -0.250 C3   MH9 5  
MH9 C4   C4   C 0 1 N N N N N N 53.727 -133.166 33.692 -0.894 -0.725 0.585  C4   MH9 6  
MH9 C5   C5   C 0 1 N N N N N N 52.914 -132.206 32.840 0.442  -1.196 0.070  C5   MH9 7  
MH9 C6   C6   C 0 1 N N N N N N 51.509 -132.670 32.477 1.517  -0.167 0.428  C6   MH9 8  
MH9 C7   C7   C 0 1 N N N N N N 50.428 -131.779 33.158 2.873  -0.645 -0.094 C7   MH9 9  
MH9 C8   C8   C 0 1 N N N N N N 48.949 -132.151 32.861 3.948  0.384  0.263  C8   MH9 10 
MH9 C9   C9   C 0 1 N N N N N N 48.074 -131.119 33.661 5.305  -0.094 -0.259 C9   MH9 11 
MH9 C10  C10  C 0 1 N N N N N N 46.524 -131.353 33.429 6.379  0.935  0.099  C10  MH9 12 
MH9 C11  C11  C 0 1 N N N N N N 45.730 -130.247 34.273 7.736  0.458  -0.424 C11  MH9 13 
MH9 OXT  OXT  O 0 1 N Y N N N N 59.811 -133.812 34.884 -6.581 0.506  -0.956 OXT  MH9 14 
MH9 H1   H1   H 0 1 N N N N N N 57.644 -132.563 33.817 -4.156 -0.291 -1.642 H1   MH9 15 
MH9 H2   H2   H 0 1 N N N N N N 55.757 -134.652 35.046 -3.346 0.089  1.294  H2   MH9 16 
MH9 H3   H3   H 0 1 N N N N N N 55.459 -132.121 33.211 -1.809 -0.860 -1.295 H3   MH9 17 
MH9 H4   H4   H 0 1 N N N N N N 53.254 -133.973 34.232 -1.014 -0.479 1.629  H4   MH9 18 
MH9 H51  H51  H 0 1 N N N N N N 52.815 -131.267 33.405 0.690  -2.154 0.526  H51  MH9 19 
MH9 H52  H52  H 0 1 N N N N N N 53.464 -132.054 31.900 0.394  -1.310 -1.013 H52  MH9 20 
MH9 H61  H61  H 0 1 N N N N N N 51.385 -132.610 31.386 1.268  0.791  -0.028 H61  MH9 21 
MH9 H62  H62  H 0 1 N N N N N N 51.379 -133.709 32.814 1.564  -0.053 1.511  H62  MH9 22 
MH9 H71  H71  H 0 1 N N N N N N 50.574 -131.860 34.245 3.121  -1.603 0.361  H71  MH9 23 
MH9 H72  H72  H 0 1 N N N N N N 50.584 -130.749 32.806 2.826  -0.759 -1.178 H72  MH9 24 
MH9 H81  H81  H 0 1 N N N N N N 48.741 -132.083 31.783 3.700  1.342  -0.192 H81  MH9 25 
MH9 H82  H82  H 0 1 N N N N N N 48.734 -133.179 33.189 3.995  0.498  1.346  H82  MH9 26 
MH9 H91  H91  H 0 1 N N N N N N 48.290 -131.231 34.734 5.553  -1.052 0.197  H91  MH9 27 
MH9 H92  H92  H 0 1 N N N N N N 48.331 -130.104 33.324 5.257  -0.208 -1.342 H92  MH9 28 
MH9 H101 H101 H 0 0 N N N N N N 46.284 -131.255 32.360 6.131  1.893  -0.357 H101 MH9 29 
MH9 H102 H102 H 0 0 N N N N N N 46.240 -132.361 33.767 6.427  1.049  1.182  H102 MH9 30 
MH9 H111 H111 H 0 0 N N N N N N 44.648 -130.384 34.132 7.984  -0.501 0.032  H111 MH9 31 
MH9 H112 H112 H 0 0 N N N N N N 45.977 -130.353 35.340 7.688  0.343  -1.507 H112 MH9 32 
MH9 H113 H113 H 0 0 N N N N N N 46.021 -129.244 33.927 8.502  1.190  -0.169 H113 MH9 33 
MH9 HXT  HXT  H 0 1 N N N N N N 60.371 -134.425 35.345 -7.395 0.811  -0.534 HXT  MH9 34 
# 
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 
MH9 C   O    DOUB N N 1  
MH9 C   C1   SING N N 2  
MH9 C1  C2   DOUB N N 3  
MH9 C2  C3   SING N E 4  
MH9 C3  C4   DOUB N N 5  
MH9 C4  C5   SING N N 6  
MH9 C5  C6   SING N N 7  
MH9 C6  C7   SING N E 8  
MH9 C7  C8   SING N N 9  
MH9 C8  C9   SING N N 10 
MH9 C9  C10  SING N N 11 
MH9 C10 C11  SING N N 12 
MH9 C   OXT  SING N N 13 
MH9 C1  H1   SING N N 14 
MH9 C2  H2   SING N N 15 
MH9 C3  H3   SING N N 16 
MH9 C4  H4   SING N N 17 
MH9 C5  H51  SING N N 18 
MH9 C5  H52  SING N N 19 
MH9 C6  H61  SING N N 20 
MH9 C6  H62  SING N N 21 
MH9 C7  H71  SING N N 22 
MH9 C7  H72  SING N N 23 
MH9 C8  H81  SING N N 24 
MH9 C8  H82  SING N N 25 
MH9 C9  H91  SING N N 26 
MH9 C9  H92  SING N N 27 
MH9 C10 H101 SING N N 28 
MH9 C10 H102 SING N N 29 
MH9 C11 H111 SING N N 30 
MH9 C11 H112 SING N N 31 
MH9 C11 H113 SING N N 32 
MH9 OXT HXT  SING N N 33 
# 
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 
MH9 SMILES           ACDLabs              12.01 "O=C(O)\C=C\C=C\CCCCCCC"                                                                      
MH9 SMILES_CANONICAL CACTVS               3.370 "CCCCCCC/C=C/C=C/C(O)=O"                                                                      
MH9 SMILES           CACTVS               3.370 "CCCCCCCC=CC=CC(O)=O"                                                                         
MH9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCC/C=C/C=C/C(=O)O"                                                                      
MH9 SMILES           "OpenEye OEToolkits" 1.7.0 "CCCCCCCC=CC=CC(=O)O"                                                                         
MH9 InChI            InChI                1.03  "InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H,13,14)/b9-8+,11-10+" 
MH9 InChIKey         InChI                1.03  HQSBWLQFLLMPKC-BNFZFUHLSA-N                                                                   
# 
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 
MH9 "SYSTEMATIC NAME" ACDLabs              12.01 "(2E,4E)-dodeca-2,4-dienoic acid" 
MH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2E,4E)-dodeca-2,4-dienoic 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 
MH9 "Create component"  2011-03-28 EBI  
MH9 "Modify descriptor" 2011-06-04 RCSB 
MH9 "Initial release"   2012-08-24 RCSB 
MH9 "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            MH9 
_pdbx_chem_comp_pcm.modified_residue_id                THR 
_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      ? 
# 
