data_HY1
# 
_chem_comp.id                                    HY1 
_chem_comp.name                                  PHENYLACETALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-26 
_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                        120.149 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HY1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1D6Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
HY1 "C1'" C1* C 0 1 Y N N N N N 40.344 33.340 8.462  0.157  0.404  -0.017 "C1'" HY1 1  
HY1 "C2'" C2* C 0 1 Y N N N N N 40.433 33.590 9.850  1.245  0.096  0.777  "C2'" HY1 2  
HY1 "C3'" C3* C 0 1 Y N N N N N 39.252 33.780 10.629 1.053  -0.284 2.093  "C3'" HY1 3  
HY1 "C4'" C4* C 0 1 Y N N N N N 37.992 33.729 10.036 -0.225 -0.355 2.612  "C4'" HY1 4  
HY1 "C5'" C5* C 0 1 Y N N N N N 37.907 33.488 8.658  -1.312 -0.045 1.817  "C5'" HY1 5  
HY1 "C6'" C6* C 0 1 Y N N N N N 39.075 33.294 7.872  -1.120 0.338  0.503  "C6'" HY1 6  
HY1 CA    CA  C 0 1 N N N N N N 41.623 33.082 7.642  0.366  0.819  -1.451 CA    HY1 7  
HY1 C     C   C 0 1 N N N Y N Y 42.308 34.417 7.343  0.347  -0.401 -2.335 C     HY1 8  
HY1 O     O   O 0 1 N N N Y N Y 41.767 35.485 7.297  -0.476 -0.498 -3.213 O     HY1 9  
HY1 H2    H2  H 0 1 N N N N N N 41.426 33.636 10.326 2.244  0.151  0.371  H2    HY1 10 
HY1 H3    H3  H 0 1 N N N N N N 39.314 33.970 11.713 1.903  -0.526 2.714  H3    HY1 11 
HY1 H4    H4  H 0 1 N N N N N N 37.083 33.876 10.643 -0.375 -0.652 3.639  H4    HY1 12 
HY1 H5    H5  H 0 1 N N N N N N 36.910 33.450 8.187  -2.312 -0.101 2.223  H5    HY1 13 
HY1 H6    H6  H 0 1 N N N N N N 38.995 33.105 6.788  -1.970 0.580  -0.118 H6    HY1 14 
HY1 HA1   HA1 H 0 1 N N N N N N 42.307 32.358 8.142  1.328  1.322  -1.547 HA1   HY1 15 
HY1 HA2   HA2 H 0 1 N N N N N N 41.420 32.493 6.716  -0.430 1.498  -1.753 HA2   HY1 16 
HY1 H     H   H 0 1 N Y N Y N Y 43.364 34.647 7.125  1.067  -1.191 -2.180 H     HY1 17 
# 
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 
HY1 "C1'" "C2'" DOUB Y N 1  
HY1 "C1'" "C6'" SING Y N 2  
HY1 "C1'" CA    SING N N 3  
HY1 "C2'" "C3'" SING Y N 4  
HY1 "C2'" H2    SING N N 5  
HY1 "C3'" "C4'" DOUB Y N 6  
HY1 "C3'" H3    SING N N 7  
HY1 "C4'" "C5'" SING Y N 8  
HY1 "C4'" H4    SING N N 9  
HY1 "C5'" "C6'" DOUB Y N 10 
HY1 "C5'" H5    SING N N 11 
HY1 "C6'" H6    SING N N 12 
HY1 CA    C     SING N N 13 
HY1 CA    HA1   SING N N 14 
HY1 CA    HA2   SING N N 15 
HY1 C     O     DOUB N N 16 
HY1 C     H     SING N N 17 
# 
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 
HY1 SMILES           ACDLabs              10.04 O=CCc1ccccc1                                    
HY1 SMILES_CANONICAL CACTVS               3.341 O=CCc1ccccc1                                    
HY1 SMILES           CACTVS               3.341 O=CCc1ccccc1                                    
HY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC=O"                                
HY1 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC=O"                                
HY1 InChI            InChI                1.03  InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 
HY1 InChIKey         InChI                1.03  DTUQWGWMVIHBKE-UHFFFAOYSA-N                     
# 
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 
HY1 "SYSTEMATIC NAME" ACDLabs              10.04 phenylacetaldehyde 
HY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-phenylethanal    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HY1 "Create component"  1999-08-26 PDBJ 
HY1 "Modify descriptor" 2011-06-04 RCSB 
HY1 "Modify backbone"   2023-11-03 PDBE 
HY1 "Modify PCM"        2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_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 
1 HY1 ?   None "Non-standard residue"           "Amino-acid side chain and backbone" N-terminal     ? ?  ? ? 
2 HY1 TQQ None "Covalent chemical modification" "Amino-acid side chain"              "Any position" C N2 ? ? 
3 HY1 TTQ None "Covalent chemical modification" "Amino-acid side chain"              "Any position" C N2 ? ? 
# 
