data_O8Y
#

_chem_comp.id                                   O8Y
_chem_comp.name                                 hexanal
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H12 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-18
_chem_comp.pdbx_modified_date                   2020-05-01
_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                       100.159
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O8Y
_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       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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.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
O8Y  C4   C1   C  0  1  N  N  N  ?  ?  ?  -0.085   0.406   0.117  C4   O8Y   1  
O8Y  C5   C2   C  0  1  N  N  N  ?  ?  ?  -1.268  -0.556   0.251  C5   O8Y   2  
O8Y  C6   C3   C  0  1  N  N  N  ?  ?  ?  -2.551   0.232   0.310  C6   O8Y   3  
O8Y  C3   C4   C  0  1  N  N  N  ?  ?  ?   1.218  -0.394   0.057  C3   O8Y   4  
O8Y  C1   C5   C  0  1  N  N  N  ?  ?  ?   3.704  -0.233  -0.137  C1   O8Y   5  
O8Y  C2   C6   C  0  1  N  N  N  ?  ?  ?   2.401   0.567  -0.077  C2   O8Y   6  
O8Y  O1   O1   O  0  1  N  N  N  ?  ?  ?  -3.441  -0.003  -0.473  O1   O8Y   7  
O8Y  H1   H1   H  0  1  N  N  N  ?  ?  ?  -0.194   0.991  -0.796  H1   O8Y   8  
O8Y  H2   H2   H  0  1  N  N  N  ?  ?  ?  -0.062   1.075   0.977  H2   O8Y   9  
O8Y  H3   H3   H  0  1  N  N  N  ?  ?  ?  -1.291  -1.225  -0.609  H3   O8Y  10  
O8Y  H4   H4   H  0  1  N  N  N  ?  ?  ?  -1.159  -1.141   1.164  H4   O8Y  11  
O8Y  H5   H5   H  0  1  N  N  N  ?  ?  ?  -2.676   1.007   1.051  H5   O8Y  12  
O8Y  H6   H6   H  0  1  N  N  N  ?  ?  ?   1.327  -0.979   0.970  H6   O8Y  13  
O8Y  H7   H7   H  0  1  N  N  N  ?  ?  ?   1.194  -1.063  -0.803  H7   O8Y  14  
O8Y  H8   H8   H  0  1  N  N  N  ?  ?  ?   3.813  -0.818   0.776  H8   O8Y  15  
O8Y  H9   H9   H  0  1  N  N  N  ?  ?  ?   3.680  -0.902  -0.997  H9   O8Y  16  
O8Y  H10  H10  H  0  1  N  N  N  ?  ?  ?   4.546   0.452  -0.232  H10  O8Y  17  
O8Y  H11  H11  H  0  1  N  N  N  ?  ?  ?   2.291   1.153  -0.990  H11  O8Y  18  
O8Y  H12  H12  H  0  1  N  N  N  ?  ?  ?   2.424   1.237   0.783  H12  O8Y  19  
#   #
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
O8Y  C2  C1   SING  N  N   1  
O8Y  C2  C3   SING  N  N   2  
O8Y  C5  C6   SING  N  N   3  
O8Y  C5  C4   SING  N  N   4  
O8Y  O1  C6   DOUB  N  N   5  
O8Y  C3  C4   SING  N  N   6  
O8Y  C4  H1   SING  N  N   7  
O8Y  C4  H2   SING  N  N   8  
O8Y  C5  H3   SING  N  N   9  
O8Y  C5  H4   SING  N  N  10  
O8Y  C6  H5   SING  N  N  11  
O8Y  C3  H6   SING  N  N  12  
O8Y  C3  H7   SING  N  N  13  
O8Y  C1  H8   SING  N  N  14  
O8Y  C1  H9   SING  N  N  15  
O8Y  C1  H10  SING  N  N  16  
O8Y  C2  H11  SING  N  N  17  
O8Y  C2  H12  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
O8Y  SMILES            ACDLabs               12.01  "C(CC=O)CCC"  
O8Y  InChI             InChI                 1.03   "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3"  
O8Y  InChIKey          InChI                 1.03   JARKCYVAAOWBJS-UHFFFAOYSA-N  
O8Y  SMILES_CANONICAL  CACTVS                3.385  CCCCCC=O  
O8Y  SMILES            CACTVS                3.385  CCCCCC=O  
O8Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  CCCCCC=O  
O8Y  SMILES            "OpenEye OEToolkits"  2.0.7  CCCCCC=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
O8Y  "SYSTEMATIC NAME"  ACDLabs               12.01  hexanal  
O8Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  hexanal  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O8Y  "Create component"  2019-06-18  RCSB  
O8Y  "Initial release"   2020-05-06  RCSB  
##
