data_A1IQ1
# 
_chem_comp.id                                    A1IQ1 
_chem_comp.name                                  "methyl (~{Z})-3-(4-acetamidophenyl)-2-methyl-prop-2-enoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_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                        233.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQ1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9GW0 
_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 
A1IQ1 NAG N1  N 0 1 N N N N N N 33.920 -26.077 -7.820  3.184  -0.940 0.117  NAG A1IQ1 1  
A1IQ1 CAB C1  C 0 1 Y N N N N N 33.444 -25.309 -8.793  1.959  -0.275 0.122  CAB A1IQ1 2  
A1IQ1 CAD C2  C 0 1 Y N N N N N 33.667 -25.685 -10.122 1.774  0.845  -0.684 CAD A1IQ1 3  
A1IQ1 CAC C3  C 0 1 Y N N N N N 33.164 -24.867 -11.143 0.565  1.501  -0.687 CAC A1IQ1 4  
A1IQ1 CAA C4  C 0 1 Y N N N N N 32.728 -24.138 -8.492  0.922  -0.734 0.929  CAA A1IQ1 5  
A1IQ1 CAF C5  C 0 1 Y N N N N N 32.219 -23.331 -9.525  -0.289 -0.081 0.937  CAF A1IQ1 6  
A1IQ1 CAE C6  C 0 1 Y N N N N N 32.414 -23.699 -10.865 -0.481 1.042  0.123  CAE A1IQ1 7  
A1IQ1 CAL C7  C 0 1 N N N N N N 31.920 -22.877 -11.898 -1.774 1.740  0.123  CAL A1IQ1 8  
A1IQ1 CAM C8  C 0 1 N N N N N N 30.984 -23.386 -13.052 -2.924 1.031  0.116  CAM A1IQ1 9  
A1IQ1 CAN C9  C 0 1 N N N N N N 30.555 -22.362 -14.117 -4.230 1.711  0.440  CAN A1IQ1 10 
A1IQ1 CAO C10 C 0 1 N N N N N N 30.440 -24.832 -13.267 -2.903 -0.351 -0.196 CAO A1IQ1 11 
A1IQ1 OAP O1  O 0 1 N N N N N N 29.714 -25.011 -14.246 -1.875 -0.871 -0.589 OAP A1IQ1 12 
A1IQ1 OAQ O2  O 0 1 N N N N N N 30.772 -25.834 -12.357 -4.022 -1.092 -0.058 OAQ A1IQ1 13 
A1IQ1 CAJ C11 C 0 1 N N N N N N 29.755 -26.822 -11.982 -3.928 -2.478 -0.390 CAJ A1IQ1 14 
A1IQ1 H1  H1  H 0 1 N N N N N N 34.578 -26.758 -7.500  3.212  -1.906 0.205  H1  A1IQ1 15 
A1IQ1 H3  H3  H 0 1 N N N N N N 34.215 -26.586 -10.356 2.581  1.198  -1.309 H3  A1IQ1 16 
A1IQ1 H4  H4  H 0 1 N N N N N N 33.354 -25.136 -12.172 0.423  2.370  -1.313 H4  A1IQ1 17 
A1IQ1 H5  H5  H 0 1 N N N N N N 32.568 -23.856 -7.462  1.069  -1.606 1.550  H5  A1IQ1 18 
A1IQ1 H6  H6  H 0 1 N N N N N N 31.678 -22.427 -9.287  -1.093 -0.439 1.563  H6  A1IQ1 19 
A1IQ1 H7  H7  H 0 1 N N N N N N 32.202 -21.834 -11.896 -1.805 2.820  0.129  H7  A1IQ1 20 
A1IQ1 H8  H8  H 0 1 N N N N N N 30.987 -21.379 -13.877 -4.675 2.097  -0.476 H8  A1IQ1 21 
A1IQ1 H9  H9  H 0 1 N N N N N N 30.913 -22.689 -15.105 -4.909 0.993  0.900  H9  A1IQ1 22 
A1IQ1 H10 H10 H 0 1 N N N N N N 29.458 -22.286 -14.131 -4.049 2.534  1.131  H10 A1IQ1 23 
A1IQ1 H11 H11 H 0 1 N N N N N N 30.183 -27.534 -11.261 -3.636 -2.582 -1.435 H11 A1IQ1 24 
A1IQ1 H12 H12 H 0 1 N N N N N N 28.896 -26.309 -11.525 -3.182 -2.955 0.245  H12 A1IQ1 25 
A1IQ1 H13 H13 H 0 1 N N N N N N 29.423 -27.364 -12.879 -4.896 -2.955 -0.234 H13 A1IQ1 26 
A1IQ1 C1  C12 C 0 1 N N N N N N ?      ?       ?       4.330  -0.243 -0.015 C1  A1IQ1 27 
A1IQ1 O1  O3  O 0 1 N N N N N N ?      ?       ?       4.292  0.953  -0.211 O1  A1IQ1 28 
A1IQ1 C3  C13 C 0 1 N N N N N N ?      ?       ?       5.657  -0.949 0.081  C3  A1IQ1 29 
A1IQ1 H2  H2  H 0 1 N N N N N N ?      ?       ?       5.492  -2.012 0.258  H2  A1IQ1 30 
A1IQ1 H14 H14 H 0 1 N N N N N N ?      ?       ?       6.207  -0.817 -0.851 H14 A1IQ1 31 
A1IQ1 H15 H15 H 0 1 N N N N N N ?      ?       ?       6.234  -0.529 0.905  H15 A1IQ1 32 
# 
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 
A1IQ1 OAP CAO DOUB N N 1  
A1IQ1 CAN CAM SING N N 2  
A1IQ1 CAO CAM SING N N 3  
A1IQ1 CAO OAQ SING N N 4  
A1IQ1 CAM CAL DOUB N Z 5  
A1IQ1 OAQ CAJ SING N N 6  
A1IQ1 CAL CAE SING N N 7  
A1IQ1 CAC CAE DOUB Y N 8  
A1IQ1 CAC CAD SING Y N 9  
A1IQ1 CAE CAF SING Y N 10 
A1IQ1 CAD CAB DOUB Y N 11 
A1IQ1 CAF CAA DOUB Y N 12 
A1IQ1 CAB CAA SING Y N 13 
A1IQ1 CAB NAG SING N N 14 
A1IQ1 NAG H1  SING N N 15 
A1IQ1 CAD H3  SING N N 16 
A1IQ1 CAC H4  SING N N 17 
A1IQ1 CAA H5  SING N N 18 
A1IQ1 CAF H6  SING N N 19 
A1IQ1 CAL H7  SING N N 20 
A1IQ1 CAN H8  SING N N 21 
A1IQ1 CAN H9  SING N N 22 
A1IQ1 CAN H10 SING N N 23 
A1IQ1 CAJ H11 SING N N 24 
A1IQ1 CAJ H12 SING N N 25 
A1IQ1 CAJ H13 SING N N 26 
A1IQ1 NAG C1  SING N N 27 
A1IQ1 C1  O1  DOUB N N 28 
A1IQ1 C1  C3  SING N N 29 
A1IQ1 C3  H2  SING N N 30 
A1IQ1 C3  H14 SING N N 31 
A1IQ1 C3  H15 SING N N 32 
# 
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 
A1IQ1 InChI            InChI                1.06  "InChI=1S/C13H15NO3/c1-9(13(16)17-3)8-11-4-6-12(7-5-11)14-10(2)15/h4-8H,1-3H3,(H,14,15)/b9-8-" 
A1IQ1 InChIKey         InChI                1.06  UPZAERQJNSXZQO-HJWRWDBZSA-N                                                                    
A1IQ1 SMILES_CANONICAL CACTVS               3.385 "COC(=O)C(/C)=C\c1ccc(NC(C)=O)cc1"                                                             
A1IQ1 SMILES           CACTVS               3.385 "COC(=O)C(C)=Cc1ccc(NC(C)=O)cc1"                                                               
A1IQ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C(=C/c1ccc(cc1)NC(=O)C)/C(=O)OC"                                                            
A1IQ1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=Cc1ccc(cc1)NC(=O)C)C(=O)OC"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IQ1 
_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        "methyl (~{Z})-3-(4-acetamidophenyl)-2-methyl-prop-2-enoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IQ1 "Create component" 2024-10-03 PDBE 
A1IQ1 "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IQ1 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CAN 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
