data_A1EBM
# 
_chem_comp.id                                    A1EBM 
_chem_comp.name                                  "(~{Z})-5-methyl-2-propan-2-yl-hex-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-06 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        154.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EBM 
_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        9JEG 
_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 
A1EBM C02 C1  C 0 1 N N N N N N 139.877 168.710 148.423 2.736  0.427  0.176  C02 A1EBM 1  
A1EBM C03 C2  C 0 1 N N N N N N 140.066 168.261 149.868 1.603  -0.410 0.773  C03 A1EBM 2  
A1EBM C04 C3  C 0 1 N N N N N N 139.213 170.904 152.584 -1.994 0.901  0.316  C04 A1EBM 3  
A1EBM C05 C4  C 0 1 N N N N N N 139.152 169.692 151.654 -0.784 0.002  0.334  C05 A1EBM 4  
A1EBM C06 C5  C 0 1 N N N N N N 140.128 169.472 150.797 0.357  0.431  0.877  C06 A1EBM 5  
A1EBM C07 C6  C 0 1 N N N N N N 140.392 167.613 147.496 4.031  -0.387 0.186  C07 A1EBM 6  
A1EBM C08 C7  C 0 1 N N N N N N 138.394 168.947 148.151 2.384  0.808  -1.264 C08 A1EBM 7  
A1EBM C09 C8  C 0 1 N N N N N N 140.585 170.996 153.240 -2.426 1.145  -1.132 C09 A1EBM 8  
A1EBM C10 C9  C 0 1 N N N N N N 138.155 170.783 153.677 -3.137 0.234  1.084  C10 A1EBM 9  
A1EBM C11 C10 C 0 1 N N N N N N 137.956 168.740 151.705 -0.862 -1.340 -0.242 C11 A1EBM 10 
A1EBM O01 O1  O 0 1 N N N N N N 138.007 167.730 152.326 -1.867 -1.694 -0.820 O01 A1EBM 11 
A1EBM H1  H1  H 0 1 N N N N N N 140.439 169.639 148.247 2.871  1.332  0.768  H1  A1EBM 12 
A1EBM H2  H2  H 0 1 N N N N N N 139.221 167.621 150.162 1.409  -1.270 0.132  H2  A1EBM 13 
A1EBM H3  H3  H 0 1 N N N N N N 141.004 167.692 149.951 1.891  -0.756 1.766  H3  A1EBM 14 
A1EBM H4  H4  H 0 1 N N N N N N 139.028 171.818 152.000 -1.747 1.853  0.786  H4  A1EBM 15 
A1EBM H5  H5  H 0 1 N N N N N N 140.970 170.146 150.751 0.388  1.381  1.389  H5  A1EBM 16 
A1EBM H6  H6  H 0 1 N N N N N N 141.461 167.440 147.690 3.897  -1.292 -0.406 H6  A1EBM 17 
A1EBM H7  H7  H 0 1 N N N N N N 139.831 166.685 147.680 4.839  0.209  -0.239 H7  A1EBM 18 
A1EBM H8  H8  H 0 1 N N N N N N 140.255 167.923 146.450 4.282  -0.658 1.212  H8  A1EBM 19 
A1EBM H9  H9  H 0 1 N N N N N N 138.020 169.738 148.818 1.461  1.387  -1.271 H9  A1EBM 20 
A1EBM H10 H10 H 0 1 N N N N N N 138.258 169.256 147.104 3.191  1.404  -1.689 H10 A1EBM 21 
A1EBM H11 H11 H 0 1 N N N N N N 137.835 168.018 148.334 2.250  -0.097 -1.856 H11 A1EBM 22 
A1EBM H12 H12 H 0 1 N N N N N N 140.616 171.871 153.906 -3.301 1.795  -1.145 H12 A1EBM 23 
A1EBM H13 H13 H 0 1 N N N N N N 140.774 170.084 153.825 -1.612 1.620  -1.679 H13 A1EBM 24 
A1EBM H14 H14 H 0 1 N N N N N N 141.357 171.099 152.463 -2.674 0.193  -1.602 H14 A1EBM 25 
A1EBM H15 H15 H 0 1 N N N N N N 138.209 171.660 154.339 -3.384 -0.717 0.614  H15 A1EBM 26 
A1EBM H16 H16 H 0 1 N N N N N N 137.157 170.732 153.217 -2.829 0.061  2.115  H16 A1EBM 27 
A1EBM H17 H17 H 0 1 N N N N N N 138.336 169.870 154.263 -4.012 0.884  1.071  H17 A1EBM 28 
A1EBM H18 H18 H 0 1 N N N N N N 137.053 168.990 151.169 -0.023 -2.015 -0.153 H18 A1EBM 29 
# 
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 
A1EBM C07 C02 SING N N 1  
A1EBM C08 C02 SING N N 2  
A1EBM C02 C03 SING N N 3  
A1EBM C03 C06 SING N N 4  
A1EBM C06 C05 DOUB N Z 5  
A1EBM C05 C11 SING N N 6  
A1EBM C05 C04 SING N N 7  
A1EBM C11 O01 DOUB N N 8  
A1EBM C04 C09 SING N N 9  
A1EBM C04 C10 SING N N 10 
A1EBM C02 H1  SING N N 11 
A1EBM C03 H2  SING N N 12 
A1EBM C03 H3  SING N N 13 
A1EBM C04 H4  SING N N 14 
A1EBM C06 H5  SING N N 15 
A1EBM C07 H6  SING N N 16 
A1EBM C07 H7  SING N N 17 
A1EBM C07 H8  SING N N 18 
A1EBM C08 H9  SING N N 19 
A1EBM C08 H10 SING N N 20 
A1EBM C08 H11 SING N N 21 
A1EBM C09 H12 SING N N 22 
A1EBM C09 H13 SING N N 23 
A1EBM C09 H14 SING N N 24 
A1EBM C10 H15 SING N N 25 
A1EBM C10 H16 SING N N 26 
A1EBM C10 H17 SING N N 27 
A1EBM C11 H18 SING N N 28 
# 
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 
A1EBM InChI            InChI                1.06  "InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+" 
A1EBM InChIKey         InChI                1.06  IOLQAHFPDADCHJ-UXBLZVDNSA-N                                        
A1EBM SMILES_CANONICAL CACTVS               3.385 "CC(C)C\C=C(C=O)\C(C)C"                                            
A1EBM SMILES           CACTVS               3.385 "CC(C)CC=C(C=O)C(C)C"                                              
A1EBM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C/C=C(\C=O)/C(C)C"                                           
A1EBM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC=C(C=O)C(C)C"                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EBM 
_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})-5-methyl-2-propan-2-yl-hex-2-enal" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EBM "Create component" 2024-09-06 PDBC 
A1EBM "Initial release"  2025-03-26 RCSB 
# 
