data_A1IQY
# 
_chem_comp.id                                    A1IQY 
_chem_comp.name                                  "methyl (~{Z})-2-methyl-3-(4-nitrophenyl)prop-2-enoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O4" 
_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                        221.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQY 
_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        9GVY 
_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 
A1IQY CAP C1  C 0  1 N N N N N N 30.187 -26.088 -12.143 -3.308 2.627  -0.498 CAP A1IQY 1  
A1IQY OAO O1  O 0  1 N N N N N N 31.316 -25.276 -12.428 -3.530 1.264  -0.129 OAO A1IQY 2  
A1IQY CAM C2  C 0  1 N N N N N N 31.035 -24.435 -13.455 -2.474 0.429  -0.206 CAM A1IQY 3  
A1IQY OAN O2  O 0  1 N N N N N N 30.426 -24.788 -14.454 -1.394 0.847  -0.577 OAN A1IQY 4  
A1IQY CAK C3  C 0  1 N N N N N N 31.519 -22.980 -13.342 -2.627 -0.979 0.156  CAK A1IQY 5  
A1IQY CAL C4  C 0  1 N N N N N N 31.221 -22.024 -14.468 -3.995 -1.534 0.463  CAL A1IQY 6  
A1IQY CAJ C5  C 0  1 N N N N N N 32.258 -22.369 -12.169 -1.545 -1.783 0.216  CAJ A1IQY 7  
A1IQY CAD C6  C 0  1 Y N N N N N 32.667 -23.134 -11.099 -0.194 -1.201 0.167  CAD A1IQY 8  
A1IQY CAC C7  C 0  1 Y N N N N N 32.820 -24.507 -11.286 0.124  -0.093 0.958  CAC A1IQY 9  
A1IQY CAA C8  C 0  1 Y N N N N N 33.253 -25.305 -10.247 1.392  0.446  0.906  CAA A1IQY 10 
A1IQY CAB C9  C 0  1 Y N N N N N 33.554 -24.713 -9.037  2.349  -0.107 0.073  CAB A1IQY 11 
A1IQY NAG N1  N 1  1 N N N N N N 33.977 -25.486 -8.058  3.708  0.478  0.023  NAG A1IQY 12 
A1IQY OAI O3  O -1 1 N N N N N N 34.652 -26.658 -8.366  4.553  -0.006 -0.709 OAI A1IQY 13 
A1IQY OAH O4  O 0  1 N N N N N N 33.799 -25.078 -6.873  3.982  1.443  0.714  OAH A1IQY 14 
A1IQY CAF C10 C 0  1 Y N N N N N 33.429 -23.335 -8.853  2.043  -1.204 -0.713 CAF A1IQY 15 
A1IQY CAE C11 C 0  1 Y N N N N N 32.989 -22.534 -9.897  0.781  -1.758 -0.668 CAE A1IQY 16 
A1IQY H1  H1  H 0  1 N N N N N N 30.423 -26.766 -11.310 -2.545 3.059  0.149  H1  A1IQY 17 
A1IQY H2  H2  H 0  1 N N N N N N 29.336 -25.448 -11.865 -2.974 2.672  -1.535 H2  A1IQY 18 
A1IQY H3  H3  H 0  1 N N N N N N 29.926 -26.679 -13.034 -4.236 3.188  -0.391 H3  A1IQY 19 
A1IQY H4  H4  H 0  1 N N N N N N 31.634 -21.033 -14.228 -4.449 -1.909 -0.454 H4  A1IQY 20 
A1IQY H5  H5  H 0  1 N N N N N N 31.679 -22.397 -15.396 -3.904 -2.347 1.183  H5  A1IQY 21 
A1IQY H6  H6  H 0  1 N N N N N N 30.132 -21.944 -14.602 -4.620 -0.746 0.883  H6  A1IQY 22 
A1IQY H7  H7  H 0  1 N N N N N N 32.469 -21.310 -12.172 -1.670 -2.852 0.300  H7  A1IQY 23 
A1IQY H8  H8  H 0  1 N N N N N N 32.599 -24.947 -12.247 -0.622 0.340  1.609  H8  A1IQY 24 
A1IQY H9  H9  H 0  1 N N N N N N 33.354 -26.372 -10.378 1.639  1.301  1.517  H9  A1IQY 25 
A1IQY H10 H10 H 0  1 N N N N N N 33.675 -22.893 -7.899  2.795  -1.630 -1.361 H10 A1IQY 26 
A1IQY H11 H11 H 0  1 N N N N N N 32.900 -21.465 -9.773  0.544  -2.616 -1.279 H11 A1IQY 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 
A1IQY CAL CAK SING N N 1  
A1IQY OAN CAM DOUB N N 2  
A1IQY CAM CAK SING N N 3  
A1IQY CAM OAO SING N N 4  
A1IQY CAK CAJ DOUB N Z 5  
A1IQY OAO CAP SING N N 6  
A1IQY CAJ CAD SING N N 7  
A1IQY CAC CAD DOUB Y N 8  
A1IQY CAC CAA SING Y N 9  
A1IQY CAD CAE SING Y N 10 
A1IQY CAA CAB DOUB Y N 11 
A1IQY CAE CAF DOUB Y N 12 
A1IQY CAB CAF SING Y N 13 
A1IQY CAB NAG SING N N 14 
A1IQY OAI NAG SING N N 15 
A1IQY NAG OAH DOUB N N 16 
A1IQY CAP H1  SING N N 17 
A1IQY CAP H2  SING N N 18 
A1IQY CAP H3  SING N N 19 
A1IQY CAL H4  SING N N 20 
A1IQY CAL H5  SING N N 21 
A1IQY CAL H6  SING N N 22 
A1IQY CAJ H7  SING N N 23 
A1IQY CAC H8  SING N N 24 
A1IQY CAA H9  SING N N 25 
A1IQY CAF H10 SING N N 26 
A1IQY CAE H11 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 
A1IQY InChI            InChI                1.06  "InChI=1S/C11H11NO4/c1-8(11(13)16-2)7-9-3-5-10(6-4-9)12(14)15/h3-7H,1-2H3/b8-7-" 
A1IQY InChIKey         InChI                1.06  PSKQMOVEPBBTCO-FPLPWBNLSA-N                                                      
A1IQY SMILES_CANONICAL CACTVS               3.385 "COC(=O)\C(C)=C/c1ccc(cc1)[N+]([O-])=O"                                          
A1IQY SMILES           CACTVS               3.385 "COC(=O)C(C)=Cc1ccc(cc1)[N+]([O-])=O"                                            
A1IQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C(=C/c1ccc(cc1)[N+](=O)[O-])/C(=O)OC"                                         
A1IQY SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=Cc1ccc(cc1)[N+](=O)[O-])C(=O)OC"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IQY 
_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})-2-methyl-3-(4-nitrophenyl)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 
A1IQY "Create component" 2024-10-03 PDBE 
A1IQY "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IQY 
_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               CAL 
_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      ? 
# 
