data_OYA # _chem_comp.id OYA _chem_comp.name OCTANAL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "OCTYL ALDEHYDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-09 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 128.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OYA _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 ? _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 OYA C14 C14 C 0 1 N N N 3.004 5.237 -3.353 4.958 -0.263 -0.132 C14 OYA 1 OYA C5 C5 C 0 1 N N N 4.467 4.983 -2.987 3.675 0.567 -0.064 C5 OYA 2 OYA C6 C6 C 0 1 N N N 5.406 5.667 -3.984 2.465 -0.368 -0.018 C6 OYA 3 OYA C11 C11 C 0 1 N N N 6.730 4.908 -4.106 1.181 0.462 0.051 C11 OYA 4 OYA C7 C7 C 0 1 N N N 7.426 5.226 -5.433 -0.029 -0.473 0.097 C7 OYA 5 OYA C8 C8 C 0 1 N N N 8.623 6.157 -5.221 -1.312 0.357 0.166 C8 OYA 6 OYA C9 C9 C 0 1 N N N 9.803 5.743 -6.106 -2.523 -0.578 0.212 C9 OYA 7 OYA C10 C10 C 0 1 N N N 10.854 4.970 -5.303 -3.787 0.240 0.280 C10 OYA 8 OYA OAB OAB O 0 1 N N N 10.673 3.797 -4.976 -4.658 0.073 -0.539 OAB OYA 9 OYA H141 1H14 H 0 0 N N N 2.401 5.298 -2.435 5.820 0.403 -0.165 H141 OYA 10 OYA H142 2H14 H 0 0 N N N 2.924 6.184 -3.908 5.026 -0.902 0.749 H142 OYA 11 OYA H143 3H14 H 0 0 N N N 2.635 4.412 -3.980 4.943 -0.882 -1.029 H143 OYA 12 OYA H51 1H5 H 0 1 N N N 4.659 5.384 -1.981 3.690 1.186 0.834 H51 OYA 13 OYA H52 2H5 H 0 1 N N N 4.654 3.899 -3.014 3.608 1.205 -0.945 H52 OYA 14 OYA H61 1H6 H 0 1 N N N 4.919 5.696 -4.970 2.450 -0.987 -0.915 H61 OYA 15 OYA H62 2H6 H 0 1 N N N 5.618 6.684 -3.623 2.532 -1.007 0.863 H62 OYA 16 OYA H111 1H11 H 0 0 N N N 7.389 5.204 -3.277 1.197 1.081 0.948 H111 OYA 17 OYA H112 2H11 H 0 0 N N N 6.520 3.829 -4.070 1.114 1.100 -0.830 H112 OYA 18 OYA H71 1H7 H 0 1 N N N 7.780 4.287 -5.884 -0.044 -1.092 -0.800 H71 OYA 19 OYA H72 2H7 H 0 1 N N N 6.705 5.729 -6.094 0.038 -1.112 0.978 H72 OYA 20 OYA H81 1H8 H 0 1 N N N 8.327 7.185 -5.478 -1.297 0.976 1.063 H81 OYA 21 OYA H82 2H8 H 0 1 N N N 8.935 6.095 -4.168 -1.380 0.996 -0.715 H82 OYA 22 OYA H91 1H9 H 0 1 N N N 9.431 5.100 -6.918 -2.538 -1.197 -0.685 H91 OYA 23 OYA H92 2H9 H 0 1 N N N 10.272 6.652 -6.510 -2.455 -1.216 1.093 H92 OYA 24 OYA H10 H10 H 0 1 N N N 11.771 5.464 -5.018 -3.913 0.975 1.061 H10 OYA 25 # # 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 OYA C14 C5 SING N N 1 OYA C14 H141 SING N N 2 OYA C14 H142 SING N N 3 OYA C14 H143 SING N N 4 OYA C5 C6 SING N N 5 OYA C5 H51 SING N N 6 OYA C5 H52 SING N N 7 OYA C6 C11 SING N N 8 OYA C6 H61 SING N N 9 OYA C6 H62 SING N N 10 OYA C11 C7 SING N N 11 OYA C11 H111 SING N N 12 OYA C11 H112 SING N N 13 OYA C7 C8 SING N N 14 OYA C7 H71 SING N N 15 OYA C7 H72 SING N N 16 OYA C8 C9 SING N N 17 OYA C8 H81 SING N N 18 OYA C8 H82 SING N N 19 OYA C9 C10 SING N N 20 OYA C9 H91 SING N N 21 OYA C9 H92 SING N N 22 OYA C10 OAB DOUB N N 23 OYA C10 H10 SING N N 24 # # 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 OYA SMILES ACDLabs 10.04 O=CCCCCCCC OYA SMILES_CANONICAL CACTVS 3.341 CCCCCCCC=O OYA SMILES CACTVS 3.341 CCCCCCCC=O OYA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC=O OYA SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCCC=O OYA InChI InChI 1.03 "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" OYA InChIKey InChI 1.03 NUJGJRNETVAIRJ-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 OYA "SYSTEMATIC NAME" ACDLabs 10.04 octanal OYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 octanal # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OYA "Create component" 2007-07-09 RCSB OYA "Modify descriptor" 2011-06-04 RCSB OYA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OYA _pdbx_chem_comp_synonyms.name "OCTYL ALDEHYDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##