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 ##