data_8YP # _chem_comp.id 8YP _chem_comp.name decanal _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-21 _chem_comp.pdbx_modified_date 2017-04-21 _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 156.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8YP _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 5U0L _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 8YP C1 C1 C 0 1 N N N 35.906 2.889 38.886 6.212 0.288 0.122 C1 8YP 1 8YP C2 C2 C 0 1 N N N 35.466 1.916 40.014 4.939 -0.559 0.059 C2 8YP 2 8YP C3 C3 C 0 1 N N N 34.929 0.588 39.440 3.716 0.360 0.045 C3 8YP 3 8YP C4 C4 C 0 1 N N N 33.387 0.545 39.446 2.443 -0.487 -0.018 C4 8YP 4 8YP C5 C5 C 0 1 N N N 32.841 -0.231 38.234 1.220 0.432 -0.032 C5 8YP 5 8YP C6 C6 C 0 1 N N N 31.316 -0.185 38.310 -0.053 -0.414 -0.096 C6 8YP 6 8YP C7 C7 C 0 1 N N N 30.584 -0.242 36.939 -1.276 0.504 -0.110 C7 8YP 7 8YP C8 C8 C 0 1 N N N 29.578 0.920 36.817 -2.549 -0.342 -0.173 C8 8YP 8 8YP H2 H1 H 0 1 N N N 36.282 3.822 39.332 6.202 0.893 1.029 H2 8YP 9 8YP H3 H2 H 0 1 N N N 36.702 2.421 38.288 7.084 -0.367 0.132 H3 8YP 10 8YP H1 H3 H 0 1 N N N 35.045 3.113 38.239 6.258 0.941 -0.750 H1 8YP 11 8YP H4 H4 H 0 1 N N N 36.331 1.702 40.659 4.950 -1.164 -0.847 H4 8YP 12 8YP H5 H5 H 0 1 N N N 34.674 2.394 40.609 4.894 -1.211 0.931 H5 8YP 13 8YP H7 H6 H 0 1 N N N 35.311 -0.244 40.050 3.705 0.965 0.951 H7 8YP 14 8YP H6 H7 H 0 1 N N N 35.285 0.478 38.405 3.762 1.013 -0.827 H6 8YP 15 8YP H9 H8 H 0 1 N N N 33.000 1.574 39.415 2.454 -1.092 -0.925 H9 8YP 16 8YP H8 H9 H 0 1 N N N 33.046 0.053 40.369 2.397 -1.139 0.854 H8 8YP 17 8YP H11 H10 H 0 1 N N N 33.188 -1.274 38.269 1.209 1.037 0.874 H11 8YP 18 8YP H10 H11 H 0 1 N N N 33.185 0.239 37.301 1.266 1.085 -0.904 H10 8YP 19 8YP H13 H12 H 0 1 N N N 31.028 0.751 38.811 -0.042 -1.020 -1.002 H13 8YP 20 8YP H12 H13 H 0 1 N N N 30.979 -1.042 38.912 -0.099 -1.067 0.776 H12 8YP 21 8YP H15 H14 H 0 1 N N N 30.046 -1.198 36.855 -1.287 1.109 0.797 H15 8YP 22 8YP H14 H15 H 0 1 N N N 31.325 -0.166 36.129 -1.230 1.157 -0.982 H14 8YP 23 8YP H17 H16 H 0 1 N N N 28.968 0.927 37.732 -2.539 -0.947 -1.080 H17 8YP 24 8YP H18 H17 H 0 1 N N N 30.156 1.854 36.754 -2.595 -0.995 0.699 H18 8YP 25 8YP C9 C9 C 0 1 N N N ? ? ? -3.773 0.576 -0.187 C9 8YP 26 8YP C10 C10 C 0 1 N N N ? ? ? -5.026 -0.257 -0.250 C10 8YP 27 8YP O1 O1 O 0 1 N N N ? ? ? -5.888 -0.115 0.584 O1 8YP 28 8YP H16 H18 H 0 1 N N N ? ? ? -3.783 1.181 0.719 H16 8YP 29 8YP H19 H19 H 0 1 N N N ? ? ? -3.727 1.229 -1.059 H19 8YP 30 8YP H20 H20 H 0 1 N N N ? ? ? -5.154 -0.983 -1.040 H20 8YP 31 # 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 8YP C8 C7 SING N N 1 8YP C7 C6 SING N N 2 8YP C5 C6 SING N N 3 8YP C5 C4 SING N N 4 8YP C1 C2 SING N N 5 8YP C3 C4 SING N N 6 8YP C3 C2 SING N N 7 8YP C1 H2 SING N N 8 8YP C1 H3 SING N N 9 8YP C1 H1 SING N N 10 8YP C2 H4 SING N N 11 8YP C2 H5 SING N N 12 8YP C3 H7 SING N N 13 8YP C3 H6 SING N N 14 8YP C4 H9 SING N N 15 8YP C4 H8 SING N N 16 8YP C5 H11 SING N N 17 8YP C5 H10 SING N N 18 8YP C6 H13 SING N N 19 8YP C6 H12 SING N N 20 8YP C7 H15 SING N N 21 8YP C7 H14 SING N N 22 8YP C8 H17 SING N N 23 8YP C8 H18 SING N N 24 8YP C8 C9 SING N N 25 8YP C9 C10 SING N N 26 8YP C10 O1 DOUB N N 27 8YP C9 H16 SING N N 28 8YP C9 H19 SING N N 29 8YP C10 H20 SING N N 30 # 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 8YP SMILES ACDLabs 12.01 CCCCCCCCCC=O 8YP InChI InChI 1.03 InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3 8YP InChIKey InChI 1.03 KSMVZQYAVGTKIV-UHFFFAOYSA-N 8YP SMILES_CANONICAL CACTVS 3.385 CCCCCCCCCC=O 8YP SMILES CACTVS 3.385 CCCCCCCCCC=O 8YP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCCCCCCCC=O 8YP SMILES "OpenEye OEToolkits" 2.0.6 CCCCCCCCCC=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 8YP "SYSTEMATIC NAME" ACDLabs 12.01 decanal 8YP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 decanal # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8YP "Create component" 2017-03-21 RCSB 8YP "Initial release" 2017-04-26 RCSB #