data_A1ICA
# 
_chem_comp.id                                    A1ICA 
_chem_comp.name                                  "(2E)-3-(4-chlorophenyl)prop-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 Cl O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(~{E})-3-(4-chlorophenyl)prop-2-en-1-ol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-21 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        168.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ICA 
_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        9FD8 
_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 
A1ICA C1  C1  C  0 1 N N N N N N 0.734  -18.805 -34.461 4.268  -0.135 0.299  C1  A1ICA 1  
A1ICA C2  C2  C  0 1 N N N N N N 0.108  -18.076 -33.435 2.794  0.173  0.255  C2  A1ICA 2  
A1ICA C3  C3  C  0 1 N N N N N N 0.274  -16.770 -33.333 1.916  -0.809 0.108  C3  A1ICA 3  
A1ICA C4  C4  C  0 1 Y N N N N N -0.281 -15.934 -32.277 0.470  -0.507 0.064  C4  A1ICA 4  
A1ICA C5  C5  C  0 1 Y N N N N N 0.087  -14.604 -32.064 -0.457 -1.538 -0.090 C5  A1ICA 5  
A1ICA C6  C6  C  0 1 Y N N N N N -0.475 -13.867 -31.032 -1.806 -1.250 -0.130 C6  A1ICA 6  
A1ICA C7  C7  C  0 1 Y N N N N N -1.364 -14.477 -30.177 -2.240 0.060  -0.018 C7  A1ICA 7  
A1ICA CL1 CL1 CL 0 0 N N N N N N -2.068 -13.570 -28.885 -3.939 0.415  -0.069 CL1 A1ICA 8  
A1ICA C8  C8  C  0 1 Y N N N N N -1.708 -15.796 -30.323 -1.325 1.088  0.136  C8  A1ICA 9  
A1ICA C9  C9  C  0 1 Y N N N N N -1.183 -16.509 -31.381 0.025  0.811  0.183  C9  A1ICA 10 
A1ICA O1  O1  O  0 1 N Y N N N N 0.617  -20.068 -34.560 4.974  0.793  -0.528 O1  A1ICA 11 
A1ICA H1  H1  H  0 1 N N N N N N 0.361  -18.386 -35.407 4.626  -0.051 1.325  H1  A1ICA 12 
A1ICA H2  H2  H  0 1 N N N N N N 1.811  -18.602 -34.369 4.439  -1.148 -0.064 H2  A1ICA 13 
A1ICA H3  H3  H  0 1 N N N N N N -0.517 -18.591 -32.721 2.453  1.194  0.342  H3  A1ICA 14 
A1ICA H4  H4  H  0 1 N N N N N N 0.868  -16.283 -34.092 2.257  -1.830 0.021  H4  A1ICA 15 
A1ICA H5  H5  H  0 1 N N N N N N 0.819  -14.143 -32.711 -0.119 -2.560 -0.177 H5  A1ICA 16 
A1ICA H6  H6  H  0 1 N N N N N N -0.218 -12.826 -30.901 -2.524 -2.048 -0.249 H6  A1ICA 17 
A1ICA H7  H7  H  0 1 N N N N N N -2.379 -16.269 -29.621 -1.670 2.107  0.223  H7  A1ICA 18 
A1ICA H8  H8  H  0 1 N N N N N N -1.478 -17.539 -31.519 0.738  1.613  0.307  H8  A1ICA 19 
A1ICA H9  H9  H  0 1 N N N N N N 1.110  -20.374 -35.312 5.931  0.654  -0.547 H9  A1ICA 20 
# 
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 
A1ICA C1 C2  SING N N 1  
A1ICA C2 C3  DOUB N E 2  
A1ICA C3 C4  SING N N 3  
A1ICA C4 C5  DOUB Y N 4  
A1ICA C4 C9  SING Y N 5  
A1ICA C5 C6  SING Y N 6  
A1ICA C9 C8  DOUB Y N 7  
A1ICA C6 C7  DOUB Y N 8  
A1ICA C8 C7  SING Y N 9  
A1ICA C7 CL1 SING N N 10 
A1ICA C1 O1  SING N N 11 
A1ICA C1 H1  SING N N 12 
A1ICA C1 H2  SING N N 13 
A1ICA C2 H3  SING N N 14 
A1ICA C3 H4  SING N N 15 
A1ICA C5 H5  SING N N 16 
A1ICA C6 H6  SING N N 17 
A1ICA C8 H7  SING N N 18 
A1ICA C9 H8  SING N N 19 
A1ICA O1 H9  SING N N 20 
# 
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 
A1ICA InChI            InChI                1.06  "InChI=1S/C9H9ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6,11H,7H2/b2-1+" 
A1ICA InChIKey         InChI                1.06  HFMHVOCTLZMPRY-OWOJBTEDSA-N                                      
A1ICA SMILES_CANONICAL CACTVS               3.385 "OC\C=C\c1ccc(Cl)cc1"                                            
A1ICA SMILES           CACTVS               3.385 "OCC=Cc1ccc(Cl)cc1"                                              
A1ICA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1/C=C/CO)Cl"                                            
A1ICA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=CCO)Cl"                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1ICA 
_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        "(~{E})-3-(4-chlorophenyl)prop-2-en-1-ol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ICA 
_pdbx_chem_comp_synonyms.name         "(~{E})-3-(4-chlorophenyl)prop-2-en-1-ol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ICA "Create component" 2024-05-21 PDBE 
A1ICA "Modify PCM"       2024-09-27 PDBE 
A1ICA "Initial release"  2025-03-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ICA 
_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               C1 
_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      ? 
# 
