data_A1IQZ
# 
_chem_comp.id                                    A1IQZ 
_chem_comp.name                                  "methyl (~{Z})-3-(4-ethynylphenyl)-2-methyl-prop-2-enoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 O2" 
_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                        200.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQZ 
_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        9GVX 
_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 
A1IQZ CAM C1  C 0 1 N N N N N N 30.178 -26.672 -10.955 -3.002 2.593  0.337  CAM A1IQZ 1  
A1IQZ OAL O1  O 0 1 N N N N N N 31.080 -25.777 -11.583 -3.169 1.204  0.048  OAL A1IQZ 2  
A1IQZ CAJ C2  C 0 1 N N N N N N 30.668 -25.329 -12.810 -2.080 0.417  0.171  CAJ A1IQZ 3  
A1IQZ OAK O2  O 0 1 N N N N N N 29.865 -25.914 -13.565 -1.018 0.899  0.515  OAK A1IQZ 4  
A1IQZ CAH C3  C 0 1 N N N N N N 31.245 -23.998 -13.243 -2.177 -1.014 -0.108 CAH A1IQZ 5  
A1IQZ CAI C4  C 0 1 N N N N N N 30.716 -23.463 -14.580 -3.521 -1.640 -0.377 CAI A1IQZ 6  
A1IQZ CAG C5  C 0 1 N N N N N N 32.236 -23.132 -12.325 -1.061 -1.776 -0.125 CAG A1IQZ 7  
A1IQZ CAD C6  C 0 1 Y N N N N N 32.778 -23.667 -11.152 0.263  -1.140 -0.105 CAD A1IQZ 8  
A1IQZ CAC C7  C 0 1 Y N N N N N 33.234 -22.939 -10.005 1.268  -1.641 0.732  CAC A1IQZ 9  
A1IQZ CAA C8  C 0 1 Y N N N N N 33.744 -23.638 -8.917  2.499  -1.049 0.749  CAA A1IQZ 10 
A1IQZ CAB C9  C 0 1 Y N N N N N 33.832 -25.020 -8.986  2.755  0.057  -0.067 CAB A1IQZ 11 
A1IQZ CAN C10 C 0 1 N N N N N N 34.349 -25.767 -7.929  4.046  0.676  -0.047 CAN A1IQZ 12 
A1IQZ CAO C11 C 0 1 N N N N N N 34.753 -26.487 -7.123  5.104  1.184  -0.031 CAO A1IQZ 13 
A1IQZ CAF C12 C 0 1 Y N N N N N 33.400 -25.737 -10.132 1.753  0.558  -0.902 CAF A1IQZ 14 
A1IQZ CAE C13 C 0 1 Y N N N N N 32.893 -25.045 -11.208 0.523  -0.035 -0.926 CAE A1IQZ 15 
A1IQZ H1  H1  H 0 1 N N N N N N 30.585 -26.980 -9.981  -2.670 2.713  1.368  H1  A1IQZ 16 
A1IQZ H2  H2  H 0 1 N N N N N N 29.210 -26.172 -10.806 -2.257 3.017  -0.336 H2  A1IQZ 17 
A1IQZ H3  H3  H 0 1 N N N N N N 30.039 -27.559 -11.591 -3.952 3.110  0.199  H3  A1IQZ 18 
A1IQZ H4  H4  H 0 1 N N N N N N 31.193 -22.498 -14.804 -3.732 -1.603 -1.446 H4  A1IQZ 19 
A1IQZ H5  H5  H 0 1 N N N N N N 30.949 -24.181 -15.380 -3.511 -2.678 -0.045 H5  A1IQZ 20 
A1IQZ H6  H6  H 0 1 N N N N N N 29.626 -23.327 -14.515 -4.292 -1.092 0.164  H6  A1IQZ 21 
A1IQZ H7  H7  H 0 1 N N N N N N 32.488 -22.123 -12.617 -1.143 -2.852 -0.154 H7  A1IQZ 22 
A1IQZ H8  H8  H 0 1 N N N N N N 33.182 -21.860 -9.986  1.071  -2.495 1.362  H8  A1IQZ 23 
A1IQZ H9  H9  H 0 1 N N N N N N 34.067 -23.112 -8.031  3.275  -1.435 1.394  H9  A1IQZ 24 
A1IQZ H10 H10 H 0 1 N N N N N N 35.124 -27.148 -6.383  6.051  1.638  -0.017 H10 A1IQZ 25 
A1IQZ H11 H11 H 0 1 N N N N N N 33.468 -26.814 -10.159 1.952  1.413  -1.531 H11 A1IQZ 26 
A1IQZ H12 H12 H 0 1 N N N N N N 32.585 -25.577 -12.096 -0.250 0.349  -1.574 H12 A1IQZ 27 
# 
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 
A1IQZ CAI CAH SING N N 1  
A1IQZ OAK CAJ DOUB N N 2  
A1IQZ CAH CAJ SING N N 3  
A1IQZ CAH CAG DOUB N Z 4  
A1IQZ CAJ OAL SING N N 5  
A1IQZ CAG CAD SING N N 6  
A1IQZ OAL CAM SING N N 7  
A1IQZ CAE CAD DOUB Y N 8  
A1IQZ CAE CAF SING Y N 9  
A1IQZ CAD CAC SING Y N 10 
A1IQZ CAF CAB DOUB Y N 11 
A1IQZ CAC CAA DOUB Y N 12 
A1IQZ CAB CAA SING Y N 13 
A1IQZ CAB CAN SING N N 14 
A1IQZ CAN CAO TRIP N N 15 
A1IQZ CAM H1  SING N N 16 
A1IQZ CAM H2  SING N N 17 
A1IQZ CAM H3  SING N N 18 
A1IQZ CAI H4  SING N N 19 
A1IQZ CAI H5  SING N N 20 
A1IQZ CAI H6  SING N N 21 
A1IQZ CAG H7  SING N N 22 
A1IQZ CAC H8  SING N N 23 
A1IQZ CAA H9  SING N N 24 
A1IQZ CAO H10 SING N N 25 
A1IQZ CAF H11 SING N N 26 
A1IQZ CAE H12 SING N N 27 
# 
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 
A1IQZ InChI            InChI                1.06  "InChI=1S/C13H12O2/c1-4-11-5-7-12(8-6-11)9-10(2)13(14)15-3/h1,5-9H,2-3H3/b10-9-" 
A1IQZ InChIKey         InChI                1.06  QXZSLVGPGBSCGY-KTKRTIGZSA-N                                                      
A1IQZ SMILES_CANONICAL CACTVS               3.385 "COC(=O)\C(C)=C/c1ccc(cc1)C#C"                                                   
A1IQZ SMILES           CACTVS               3.385 "COC(=O)C(C)=Cc1ccc(cc1)C#C"                                                     
A1IQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C(=C/c1ccc(cc1)C#C)/C(=O)OC"                                                  
A1IQZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=Cc1ccc(cc1)C#C)C(=O)OC"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IQZ 
_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-ethynylphenyl)-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 
A1IQZ "Create component" 2024-10-03 PDBE 
A1IQZ "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IQZ 
_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               CAI 
_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      ? 
# 
