data_A1EMO
# 
_chem_comp.id                                    A1EMO 
_chem_comp.name                                  "6-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-04 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        232.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMO 
_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        9M2Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EMO C10  C1  C 0 1 N N N N N N 7.583  -0.693 -11.981 -1.668 0.261  -0.001 C10  A1EMO 1  
A1EMO C11  C2  C 0 1 N N N N N N 7.997  -2.015 -11.862 -2.704 1.174  -0.001 C11  A1EMO 2  
A1EMO C12  C3  C 0 1 N N N N N N 7.132  -3.031 -12.255 -4.030 0.715  -0.000 C12  A1EMO 3  
A1EMO C14  C4  C 0 1 N N N N N N 5.866  -2.708 -12.756 -4.265 -0.652 -0.000 C14  A1EMO 4  
A1EMO C15  C5  C 0 1 N N N N N N 5.465  -1.371 -12.756 -3.180 -1.533 -0.001 C15  A1EMO 5  
A1EMO C01  C6  C 0 1 N N N N N N 7.440  7.882  -10.297 6.865  -0.521 0.000  C01  A1EMO 6  
A1EMO C02  C7  C 0 1 N N N N N N 7.095  6.475  -10.780 5.439  -1.010 -0.000 C02  A1EMO 7  
A1EMO C03  C8  C 0 1 N N N N N N 7.866  5.457  -10.499 4.433  -0.132 -0.000 C03  A1EMO 8  
A1EMO C04  C9  C 0 1 N N N N N N 9.135  5.607  -9.653  4.723  1.347  0.000  C04  A1EMO 9  
A1EMO C05  C10 C 0 1 N N N N N N 7.425  4.093  -11.043 3.050  -0.606 -0.000 C05  A1EMO 10 
A1EMO C06  C11 C 0 1 N N N N N N 8.125  2.994  -10.833 2.028  0.285  -0.000 C06  A1EMO 11 
A1EMO C07  C12 C 0 1 N N N N N N 7.630  1.666  -11.395 0.694  -0.172 -0.001 C07  A1EMO 12 
A1EMO C08  C13 C 0 1 N N N N N N 8.301  0.511  -11.353 -0.329 0.720  -0.000 C08  A1EMO 13 
A1EMO C09  C14 C 0 1 N N N N N N 9.696  0.370  -10.730 -0.040 2.199  0.000  C09  A1EMO 14 
A1EMO O13  O1  O 0 1 N N N N N N 7.576  -4.364 -12.278 -5.063 1.592  0.000  O13  A1EMO 15 
A1EMO O16  O2  O 0 1 N N N N N N 4.362  -1.040 -13.041 -3.377 -2.737 -0.001 O16  A1EMO 16 
A1EMO O17  O3  O 0 1 N N N N N N 6.355  -0.418 -12.427 -1.920 -1.063 0.004  O17  A1EMO 17 
A1EMO H111 H1  H 0 0 N N N N N N 8.976  -2.250 -11.470 -2.494 2.234  -0.000 H111 A1EMO 18 
A1EMO H141 H2  H 0 0 N N N N N N 5.211  -3.479 -13.136 -5.276 -1.032 -0.004 H141 A1EMO 19 
A1EMO H011 H3  H 0 0 N N N N N N 6.668  8.587  -10.639 7.042  0.083  -0.890 H011 A1EMO 20 
A1EMO H013 H4  H 0 0 N N N N N N 7.485  7.892  -9.198  7.042  0.082  0.890  H013 A1EMO 21 
A1EMO H012 H5  H 0 0 N N N N N N 8.416  8.181  -10.706 7.542  -1.376 -0.000 H012 A1EMO 22 
A1EMO H021 H6  H 0 0 N N N N N N 6.200  6.318  -11.363 5.232  -2.069 -0.001 H021 A1EMO 23 
A1EMO H043 H7  H 0 0 N N N N N N 9.264  6.662  -9.369  4.793  1.704  -1.027 H043 A1EMO 24 
A1EMO H041 H8  H 0 0 N N N N N N 9.046  4.991  -8.746  3.919  1.874  0.514  H041 A1EMO 25 
A1EMO H042 H9  H 0 0 N N N N N N 10.006 5.275  -10.237 5.666  1.532  0.514  H042 A1EMO 26 
A1EMO H051 H10 H 0 0 N N N N N N 6.512  4.029  -11.617 2.842  -1.666 -0.001 H051 A1EMO 27 
A1EMO H061 H11 H 0 0 N N N N N N 9.043  3.035  -10.266 2.236  1.345  0.000  H061 A1EMO 28 
A1EMO H071 H12 H 0 0 N N N N N N 6.658  1.658  -11.865 0.486  -1.232 -0.001 H071 A1EMO 29 
A1EMO H091 H13 H 0 0 N N N N N N 10.024 1.345  -10.341 0.030  2.555  1.028  H091 A1EMO 30 
A1EMO H092 H14 H 0 0 N N N N N N 9.658  -0.359 -9.907  0.904  2.385  -0.514 H092 A1EMO 31 
A1EMO H093 H15 H 0 0 N N N N N N 10.406 0.023  -11.495 -0.843 2.727  -0.514 H093 A1EMO 32 
A1EMO H131 H16 H 0 0 N N N N N N 8.448  -4.414 -11.905 -5.934 1.173  0.000  H131 A1EMO 33 
# 
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 
A1EMO O16 C15  DOUB N N 1  
A1EMO C14 C15  SING N N 2  
A1EMO C14 C12  DOUB N N 3  
A1EMO C15 O17  SING N N 4  
A1EMO O17 C10  SING N N 5  
A1EMO O13 C12  SING N N 6  
A1EMO C12 C11  SING N N 7  
A1EMO C10 C11  DOUB N N 8  
A1EMO C10 C08  SING N N 9  
A1EMO C07 C08  DOUB N E 10 
A1EMO C07 C06  SING N N 11 
A1EMO C08 C09  SING N N 12 
A1EMO C05 C06  DOUB N E 13 
A1EMO C05 C03  SING N N 14 
A1EMO C02 C03  DOUB N E 15 
A1EMO C02 C01  SING N N 16 
A1EMO C03 C04  SING N N 17 
A1EMO C11 H111 SING N N 18 
A1EMO C14 H141 SING N N 19 
A1EMO C01 H011 SING N N 20 
A1EMO C01 H013 SING N N 21 
A1EMO C01 H012 SING N N 22 
A1EMO C02 H021 SING N N 23 
A1EMO C04 H043 SING N N 24 
A1EMO C04 H041 SING N N 25 
A1EMO C04 H042 SING N N 26 
A1EMO C05 H051 SING N N 27 
A1EMO C06 H061 SING N N 28 
A1EMO C07 H071 SING N N 29 
A1EMO C09 H091 SING N N 30 
A1EMO C09 H092 SING N N 31 
A1EMO C09 H093 SING N N 32 
A1EMO O13 H131 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 
A1EMO InChI            InChI                1.06  "InChI=1S/C14H16O3/c1-4-10(2)6-5-7-11(3)13-8-12(15)9-14(16)17-13/h4-9,15H,1-3H3/b6-5+,10-4+,11-7+" 
A1EMO InChIKey         InChI                1.06  XLEKERYMFDYNQR-DTBWVNQVSA-N                                                                        
A1EMO SMILES_CANONICAL CACTVS               3.385 "C\C=C(C)\C=C\C=C(C)\C1=CC(=CC(=O)O1)O"                                                            
A1EMO SMILES           CACTVS               3.385 "CC=C(C)C=CC=C(C)C1=CC(=CC(=O)O1)O"                                                                
A1EMO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C(\C)/C=C/C=C(\C)/C1=CC(=CC(=O)O1)O"                                                          
A1EMO SMILES           "OpenEye OEToolkits" 2.0.7 "CC=C(C)C=CC=C(C)C1=CC(=CC(=O)O1)O"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EMO 
_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        "6-[(2~{E},4~{E},6~{E})-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EMO "Create component" 2025-03-04 PDBC 
A1EMO "Initial release"  2025-04-09 RCSB 
# 
