data_ZO1
# 
_chem_comp.id                                    ZO1 
_chem_comp.name                                  "3-(trifluoromethyl)benzaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 F3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-05-12 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        190.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZO1 
_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        7MSO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
ZO1 C10 C1  C 0 1 N N N N Y Y 7.639 13.170 41.150 2.788  -0.620 0.001  C10 ZO1 1  
ZO1 C20 C2  C 0 1 Y N N N N N 7.373 14.207 40.081 1.550  0.186  0.000  C20 ZO1 2  
ZO1 C21 C3  C 0 1 Y N N N N N 6.070 14.622 39.753 0.303  -0.443 0.000  C21 ZO1 3  
ZO1 C22 C4  C 0 1 Y N N N N N 5.918 15.576 38.737 -0.848 0.316  -0.000 C22 ZO1 4  
ZO1 C23 C5  C 0 1 Y N N N N N 7.030 16.061 38.073 -0.770 1.698  -0.001 C23 ZO1 5  
ZO1 C24 C6  C 0 1 Y N N N N N 8.315 15.653 38.379 0.462  2.328  -0.001 C24 ZO1 6  
ZO1 C25 C7  C 0 1 Y N N N N N 8.503 14.709 39.393 1.622  1.581  0.005  C25 ZO1 7  
ZO1 C32 C8  C 0 1 N N N N N N 4.542 16.005 38.365 -2.195 -0.361 -0.000 C32 ZO1 8  
ZO1 F3  F1  F 0 1 N N N N N N 4.555 17.042 37.569 -2.098 -1.591 -0.659 F3  ZO1 9  
ZO1 F1  F2  F 0 1 N N N N N N 3.851 16.403 39.388 -2.612 -0.570 1.319  F1  ZO1 10 
ZO1 F2  F3  F 0 1 N N N N N N 3.864 14.970 37.857 -3.124 0.450  -0.660 F2  ZO1 11 
ZO1 O08 O1  O 0 1 N N N N Y Y 8.748 12.598 41.247 2.723  -1.833 0.002  O08 ZO1 12 
ZO1 H2  H2  H 0 1 N N N N N N 5.212 14.218 40.269 0.241  -1.521 0.000  H2  ZO1 13 
ZO1 H3  H3  H 0 1 N N N N N N 6.889 16.786 37.285 -1.675 2.287  -0.006 H3  ZO1 14 
ZO1 H4  H4  H 0 1 N N N N N N 9.161 16.057 37.843 0.515  3.406  -0.002 H4  ZO1 15 
ZO1 H5  H5  H 0 1 N N N N N N 9.496 14.368 39.647 2.583  2.073  0.006  H5  ZO1 16 
ZO1 OXT OXT O 0 1 N Y N N Y Y ?     ?      ?      3.989  -0.010 -0.004 O1  ZO1 17 
ZO1 HXT HXT H 0 1 N Y N N Y Y ?     ?      ?      4.771  -0.580 -0.008 H1  ZO1 18 
# 
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 
ZO1 F3  C32 SING N N 1  
ZO1 F2  C32 SING N N 2  
ZO1 C23 C24 DOUB Y N 3  
ZO1 C23 C22 SING Y N 4  
ZO1 C32 C22 SING N N 5  
ZO1 C32 F1  SING N N 6  
ZO1 C24 C25 SING Y N 7  
ZO1 C22 C21 DOUB Y N 8  
ZO1 C25 C20 DOUB Y N 9  
ZO1 C21 C20 SING Y N 10 
ZO1 C20 C10 SING N N 11 
ZO1 C10 O08 DOUB N N 12 
ZO1 C21 H2  SING N N 13 
ZO1 C23 H3  SING N N 14 
ZO1 C24 H4  SING N N 15 
ZO1 C25 H5  SING N N 16 
ZO1 C10 OXT SING N N 17 
ZO1 OXT HXT SING N N 18 
# 
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 
ZO1 SMILES           ACDLabs              12.01 "FC(F)(F)c1cccc(C=O)c1"                                              
ZO1 InChI            InChI                1.06  "InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)" 
ZO1 InChIKey         InChI                1.06  FQXQBFUUVCDIRK-UHFFFAOYSA-N                                          
ZO1 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(c1)C(F)(F)F"                                           
ZO1 SMILES           CACTVS               3.385 "OC(=O)c1cccc(c1)C(F)(F)F"                                           
ZO1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)C(=O)O"                                         
ZO1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)C(=O)O"                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
ZO1 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(trifluoromethyl)benzaldehyde" 
ZO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(trifluoromethyl)benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZO1 "Create component"   2021-05-12 RCSB 
ZO1 "Initial release"    2022-03-02 RCSB 
ZO1 "Modify backbone"    2023-11-03 PDBE 
ZO1 "Other modification" 2024-06-28 PDBE 
ZO1 "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZO1 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
