data_A1EAB
# 
_chem_comp.id                                    A1EAB 
_chem_comp.name                                  "2-[(3-cyanophenyl)methyl]-5,5-dimethyl-hexa-2,3-dienamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-31 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        254.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAB 
_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        9IWU 
_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 
A1EAB N1  N1  N 0 1 N N N N N N 6.989 -3.402 4.188  -1.331 -2.878 0.901  N1  A1EAB 1  
A1EAB C4  C1  C 0 1 Y N N N N N 7.621 -6.026 0.216  1.169  0.222  -1.049 C4  A1EAB 2  
A1EAB C5  C2  C 0 1 Y N N N N N 7.472 -5.251 -0.919 2.330  -0.238 -0.465 C5  A1EAB 3  
A1EAB C6  C3  C 0 1 Y N N N N N 6.811 -5.739 -2.031 3.181  0.656  0.189  C6  A1EAB 4  
A1EAB C7  C4  C 0 1 N N N N N N 8.346 -5.460 1.417  0.249  -0.740 -1.755 C7  A1EAB 5  
A1EAB C8  C5  C 0 1 N N N N N N 7.473 -4.500 2.192  -0.757 -1.285 -0.774 C8  A1EAB 6  
A1EAB C10 C6  C 0 1 N N R N N N 6.344 -4.093 1.675  -1.934 -0.726 -0.667 C10 A1EAB 7  
A1EAB C13 C7  C 0 1 N N N N N N 3.847 -4.213 1.823  -3.325 0.955  0.422  C13 A1EAB 8  
A1EAB C15 C8  C 0 1 N N N N N N 2.900 -4.624 0.701  -4.402 0.552  1.431  C15 A1EAB 9  
A1EAB C1  C9  C 0 1 Y N N N N N 6.279 -7.015 -2.024 2.849  2.010  0.247  C1  A1EAB 10 
A1EAB C11 C10 C 0 1 N N N N N N 6.663 -4.886 -3.178 4.389  0.185  0.798  C11 A1EAB 11 
A1EAB C12 C11 C 0 1 N N N N N N 5.168 -3.755 1.237  -3.110 -0.168 -0.560 C12 A1EAB 12 
A1EAB C14 C12 C 0 1 N N N N N N 4.053 -5.413 2.743  -3.774 2.211  -0.329 C14 A1EAB 13 
A1EAB C16 C13 C 0 1 N N N N N N 3.220 -3.074 2.621  -2.017 1.244  1.160  C16 A1EAB 14 
A1EAB C2  C14 C 0 1 Y N N N N N 6.423 -7.794 -0.894 1.684  2.457  -0.342 C2  A1EAB 15 
A1EAB C3  C15 C 0 1 Y N N N N N 7.084 -7.303 0.215  0.843  1.566  -0.983 C3  A1EAB 16 
A1EAB C9  C16 C 0 1 N N N N N N 7.855 -4.087 3.447  -0.431 -2.391 0.023  C9  A1EAB 17 
A1EAB N2  N2  N 0 1 N N N N N N 6.526 -4.166 -4.053 5.347  -0.189 1.281  N2  A1EAB 18 
A1EAB O1  O1  O 0 1 N N N N N N 8.984 -4.347 3.847  0.666  -2.912 -0.076 O1  A1EAB 19 
A1EAB H7  H1  H 0 1 N N N N N N 7.252 -3.084 5.099  -2.204 -2.463 0.980  H7  A1EAB 20 
A1EAB H8  H2  H 0 1 N N N N N N 6.075 -3.205 3.834  -1.107 -3.645 1.450  H8  A1EAB 21 
A1EAB H4  H3  H 0 1 N N N N N N 7.878 -4.250 -0.937 2.581  -1.287 -0.513 H4  A1EAB 22 
A1EAB H5  H4  H 0 1 N N N N N N 8.641 -6.288 2.079  -0.272 -0.222 -2.560 H5  A1EAB 23 
A1EAB H6  H5  H 0 1 N N N N N N 9.245 -4.927 1.073  0.833  -1.562 -2.170 H6  A1EAB 24 
A1EAB H13 H6  H 0 1 N N N N N N 1.943 -4.955 1.131  -4.557 1.364  2.141  H13 A1EAB 25 
A1EAB H14 H7  H 0 1 N N N N N N 2.725 -3.765 0.036  -5.334 0.346  0.904  H14 A1EAB 26 
A1EAB H15 H8  H 0 1 N N N N N N 3.348 -5.448 0.126  -4.082 -0.343 1.965  H15 A1EAB 27 
A1EAB H1  H9  H 0 1 N N N N N N 5.758 -7.396 -2.890 3.502  2.707  0.751  H1  A1EAB 28 
A1EAB H9  H10 H 0 1 N N N N N N 5.129 -3.093 0.385  -3.929 -0.511 -1.176 H9  A1EAB 29 
A1EAB H12 H11 H 0 1 N N N N N N 4.735 -5.136 3.561  -3.007 2.498  -1.048 H12 A1EAB 30 
A1EAB H10 H12 H 0 1 N N N N N N 3.085 -5.724 3.162  -4.706 2.005  -0.855 H10 A1EAB 31 
A1EAB H11 H13 H 0 1 N N N N N N 4.488 -6.245 2.169  -3.930 3.023  0.381  H11 A1EAB 32 
A1EAB H17 H14 H 0 1 N N N N N N 3.901 -2.775 3.431  -2.172 2.056  1.871  H17 A1EAB 33 
A1EAB H18 H15 H 0 1 N N N N N N 3.042 -2.216 1.957  -1.697 0.350  1.695  H18 A1EAB 34 
A1EAB H16 H16 H 0 1 N N N N N N 2.264 -3.410 3.050  -1.249 1.531  0.442  H16 A1EAB 35 
A1EAB H2  H17 H 0 1 N N N N N N 6.016 -8.794 -0.877 1.426  3.505  -0.298 H2  A1EAB 36 
A1EAB H3  H18 H 0 1 N N N N N N 7.184 -7.923 1.094  -0.068 1.921  -1.442 H3  A1EAB 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 
A1EAB N2  C11 TRIP N N 1  
A1EAB C11 C6  SING N N 2  
A1EAB C6  C1  DOUB Y N 3  
A1EAB C6  C5  SING Y N 4  
A1EAB C1  C2  SING Y N 5  
A1EAB C5  C4  DOUB Y N 6  
A1EAB C2  C3  DOUB Y N 7  
A1EAB C3  C4  SING Y N 8  
A1EAB C4  C7  SING N N 9  
A1EAB C15 C13 SING N N 10 
A1EAB C12 C10 DOUB N N 11 
A1EAB C12 C13 SING N N 12 
A1EAB C7  C8  SING N N 13 
A1EAB C10 C8  DOUB N N 14 
A1EAB C13 C16 SING N N 15 
A1EAB C13 C14 SING N N 16 
A1EAB C8  C9  SING N N 17 
A1EAB C9  O1  DOUB N N 18 
A1EAB C9  N1  SING N N 19 
A1EAB N1  H7  SING N N 20 
A1EAB N1  H8  SING N N 21 
A1EAB C5  H4  SING N N 22 
A1EAB C7  H5  SING N N 23 
A1EAB C7  H6  SING N N 24 
A1EAB C15 H13 SING N N 25 
A1EAB C15 H14 SING N N 26 
A1EAB C15 H15 SING N N 27 
A1EAB C1  H1  SING N N 28 
A1EAB C12 H9  SING N N 29 
A1EAB C14 H12 SING N N 30 
A1EAB C14 H10 SING N N 31 
A1EAB C14 H11 SING N N 32 
A1EAB C16 H17 SING N N 33 
A1EAB C16 H18 SING N N 34 
A1EAB C16 H16 SING N N 35 
A1EAB C2  H2  SING N N 36 
A1EAB C3  H3  SING N N 37 
# 
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 
A1EAB InChI            InChI                1.06  "InChI=1S/C16H18N2O/c1-16(2,3)8-7-14(15(18)19)10-12-5-4-6-13(9-12)11-17/h4-6,8-9H,10H2,1-3H3,(H2,18,19)/t7-/m0/s1" 
A1EAB InChIKey         InChI                1.06  OISKZRHWMMCOBF-ZETCQYMHSA-N                                                                                        
A1EAB SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[CH]=[C@]=[C](Cc1cccc(c1)C#N)C(N)=O"                                                                      
A1EAB SMILES           CACTVS               3.385 "CC(C)(C)[CH]=[C]=[C](Cc1cccc(c1)C#N)C(N)=O"                                                                       
A1EAB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C=C=C(Cc1cccc(c1)C#N)C(=O)N"                                                                              
A1EAB SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C=C=C(Cc1cccc(c1)C#N)C(=O)N"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EAB 
_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        "2-[(3-cyanophenyl)methyl]-5,5-dimethyl-hexa-2,3-dienamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EAB "Create component" 2024-07-31 PDBC 
A1EAB "Initial release"  2025-07-30 RCSB 
# 
