data_A1IQ0
# 
_chem_comp.id                                    A1IQ0 
_chem_comp.name                                  "methyl (~{Z})-3-(4-ethynoxy-3,5-dimethoxy-phenyl)-2-methyl-prop-2-enoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 O5" 
_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                        290.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQ0 
_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        9GVZ 
_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 
A1IQ0 CAU C1  C 0 1 N N N N N N -37.922 12.408 12.307 -3.712 2.277  1.730  CAU A1IQ0 1  
A1IQ0 OAT O1  O 0 1 N N N N N N -37.799 13.737 12.939 -4.067 1.148  0.929  OAT A1IQ0 2  
A1IQ0 CAR C2  C 0 1 N N N N N N -36.713 13.831 13.696 -3.069 0.310  0.577  CAR A1IQ0 3  
A1IQ0 OAS O2  O 0 1 N N N N N N -36.600 13.171 14.698 -1.930 0.532  0.942  OAS A1IQ0 4  
A1IQ0 CAP C3  C 0 1 N N N N N N -35.600 14.811 13.269 -3.350 -0.831 -0.217 CAP A1IQ0 5  
A1IQ0 CAQ C4  C 0 1 N N N N N N -34.401 14.887 14.118 -4.777 -1.197 -0.532 CAQ A1IQ0 6  
A1IQ0 CAO C5  C 0 1 N N N N N N -35.573 15.712 12.024 -2.337 -1.589 -0.691 CAO A1IQ0 7  
A1IQ0 CAD C6  C 0 1 Y N N N N N -36.663 15.873 11.233 -0.953 -1.103 -0.605 CAD A1IQ0 8  
A1IQ0 CAE C7  C 0 1 Y N N N N N -37.960 15.747 11.836 0.067  -1.963 -0.182 CAE A1IQ0 9  
A1IQ0 CAF C8  C 0 1 Y N N N N N -39.106 15.898 11.120 1.368  -1.503 -0.102 CAF A1IQ0 10 
A1IQ0 OAM O3  O 0 1 N N N N N N -40.387 15.766 11.665 2.360  -2.338 0.310  OAM A1IQ0 11 
A1IQ0 CAN C9  C 0 1 N N N N N N -41.505 15.559 10.772 1.985  -3.676 0.643  CAN A1IQ0 12 
A1IQ0 CAC C10 C 0 1 Y N N N N N -36.491 16.244 9.912  -0.650 0.219  -0.952 CAC A1IQ0 13 
A1IQ0 CAA C11 C 0 1 Y N N N N N -37.642 16.420 9.199  0.653  0.670  -0.875 CAA A1IQ0 14 
A1IQ0 OAK O4  O 0 1 N N N N N N -37.575 16.761 7.908  0.947  1.956  -1.207 OAK A1IQ0 15 
A1IQ0 CAL C12 C 0 1 N N N N N N -36.233 16.510 7.465  -0.138 2.778  -1.642 CAL A1IQ0 16 
A1IQ0 CAB C13 C 0 1 Y N N N N N -38.925 16.257 9.800  1.664  -0.185 -0.443 CAB A1IQ0 17 
A1IQ0 OAG O5  O 0 1 N N N N N N -40.028 16.437 9.099  2.945  0.262  -0.368 OAG A1IQ0 18 
A1IQ0 H1  H1  H 0 1 N N N N N N -38.833 12.377 11.692 -2.989 2.891  1.194  H1  A1IQ0 19 
A1IQ0 H2  H2  H 0 1 N N N N N N -37.044 12.222 11.671 -4.604 2.867  1.942  H2  A1IQ0 20 
A1IQ0 H3  H3  H 0 1 N N N N N N -37.980 11.635 13.087 -3.273 1.934  2.668  H3  A1IQ0 21 
A1IQ0 H4  H4  H 0 1 N N N N N N -34.516 14.210 14.977 -5.083 -0.705 -1.455 H4  A1IQ0 22 
A1IQ0 H5  H5  H 0 1 N N N N N N -33.518 14.590 13.533 -4.857 -2.277 -0.653 H5  A1IQ0 23 
A1IQ0 H6  H6  H 0 1 N N N N N N -34.272 15.918 14.478 -5.424 -0.874 0.283  H6  A1IQ0 24 
A1IQ0 H7  H7  H 0 1 N N N N N N -34.660 16.232 11.772 -2.545 -2.552 -1.133 H7  A1IQ0 25 
A1IQ0 H8  H8  H 0 1 N N N N N N -38.027 15.525 12.891 -0.162 -2.985 0.083  H8  A1IQ0 26 
A1IQ0 H9  H9  H 0 1 N N N N N N -42.432 15.476 11.358 1.260  -3.658 1.457  H9  A1IQ0 27 
A1IQ0 H10 H10 H 0 1 N N N N N N -41.584 16.410 10.080 1.540  -4.156 -0.228 H10 A1IQ0 28 
A1IQ0 H11 H11 H 0 1 N N N N N N -41.350 14.633 10.199 2.868  -4.233 0.954  H11 A1IQ0 29 
A1IQ0 H12 H12 H 0 1 N N N N N N -35.514 16.385 9.474  -1.435 0.885  -1.279 H12 A1IQ0 30 
A1IQ0 H13 H13 H 0 1 N N N N N N -36.140 16.780 6.403  -0.884 2.843  -0.851 H13 A1IQ0 31 
A1IQ0 H14 H14 H 0 1 N N N N N N -35.532 17.114 8.059  0.234  3.776  -1.875 H14 A1IQ0 32 
A1IQ0 H15 H15 H 0 1 N N N N N N -35.998 15.443 7.594  -0.589 2.341  -2.533 H15 A1IQ0 33 
A1IQ0 C1  C14 C 0 1 N N N N N N ?       ?      ?      3.357  0.847  0.868  C1  A1IQ0 34 
A1IQ0 C2  C15 C 0 1 N N N N N N ?       ?      ?      4.763  1.272  0.766  C2  A1IQ0 35 
A1IQ0 C3  C16 C 0 1 N N N N N N ?       ?      ?      5.884  1.610  0.684  C3  A1IQ0 36 
A1IQ0 H17 H17 H 0 1 N N N N N N ?       ?      ?      2.732  1.713  1.087  H17 A1IQ0 37 
A1IQ0 H18 H18 H 0 1 N N N N N N ?       ?      ?      3.256  0.114  1.669  H18 A1IQ0 38 
A1IQ0 H16 H16 H 0 1 N N N N N N ?       ?      ?      6.887  1.913  0.612  H16 A1IQ0 39 
# 
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 
A1IQ0 CAL OAK SING N N 1  
A1IQ0 OAK CAA SING N N 2  
A1IQ0 OAG CAB SING N N 3  
A1IQ0 CAA CAB DOUB Y N 4  
A1IQ0 CAA CAC SING Y N 5  
A1IQ0 CAB CAF SING Y N 6  
A1IQ0 CAC CAD DOUB Y N 7  
A1IQ0 CAN OAM SING N N 8  
A1IQ0 CAF OAM SING N N 9  
A1IQ0 CAF CAE DOUB Y N 10 
A1IQ0 CAD CAE SING Y N 11 
A1IQ0 CAD CAO SING N N 12 
A1IQ0 CAO CAP DOUB N Z 13 
A1IQ0 CAU OAT SING N N 14 
A1IQ0 OAT CAR SING N N 15 
A1IQ0 CAP CAR SING N N 16 
A1IQ0 CAP CAQ SING N N 17 
A1IQ0 CAR OAS DOUB N N 18 
A1IQ0 CAU H1  SING N N 19 
A1IQ0 CAU H2  SING N N 20 
A1IQ0 CAU H3  SING N N 21 
A1IQ0 CAQ H4  SING N N 22 
A1IQ0 CAQ H5  SING N N 23 
A1IQ0 CAQ H6  SING N N 24 
A1IQ0 CAO H7  SING N N 25 
A1IQ0 CAE H8  SING N N 26 
A1IQ0 CAN H9  SING N N 27 
A1IQ0 CAN H10 SING N N 28 
A1IQ0 CAN H11 SING N N 29 
A1IQ0 CAC H12 SING N N 30 
A1IQ0 CAL H13 SING N N 31 
A1IQ0 CAL H14 SING N N 32 
A1IQ0 CAL H15 SING N N 33 
A1IQ0 OAG C1  SING N N 34 
A1IQ0 C1  C2  SING N N 35 
A1IQ0 C2  C3  TRIP N N 36 
A1IQ0 C1  H17 SING N N 37 
A1IQ0 C1  H18 SING N N 38 
A1IQ0 C3  H16 SING N N 39 
# 
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 
A1IQ0 InChI            InChI                1.06  "InChI=1S/C16H18O5/c1-6-7-21-15-13(18-3)9-12(10-14(15)19-4)8-11(2)16(17)20-5/h1,8-10H,7H2,2-5H3/b11-8-" 
A1IQ0 InChIKey         InChI                1.06  BIIWHDQIRRXQOT-FLIBITNWSA-N                                                                             
A1IQ0 SMILES_CANONICAL CACTVS               3.385 "COC(=O)\C(C)=C/c1cc(OC)c(OCC#C)c(OC)c1"                                                                
A1IQ0 SMILES           CACTVS               3.385 "COC(=O)C(C)=Cc1cc(OC)c(OCC#C)c(OC)c1"                                                                  
A1IQ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C(=C/c1cc(c(c(c1)OC)OCC#C)OC)/C(=O)OC"                                                               
A1IQ0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=Cc1cc(c(c(c1)OC)OCC#C)OC)C(=O)OC"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IQ0 
_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-(3,5-dimethoxy-4-prop-2-ynoxy-phenyl)-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 
A1IQ0 "Create component" 2024-10-03 PDBE 
A1IQ0 "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IQ0 
_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               CAQ 
_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      ? 
# 
