data_OKS # _chem_comp.id OKS _chem_comp.name 8-amino-N-hydroxyoctanamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-27 _chem_comp.pdbx_modified_date 2019-09-13 _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 174.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OKS _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 6PID _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 OKS C02 C1 C 0 1 N N N 44.629 43.069 23.479 5.361 -0.420 -0.008 C02 OKS 1 OKS C03 C2 C 0 1 N N N 44.242 42.569 24.915 4.073 0.406 -0.019 C03 OKS 2 OKS C04 C3 C 0 1 N N N 42.922 41.711 24.913 2.865 -0.533 -0.001 C04 OKS 3 OKS C05 C4 C 0 1 N N N 42.897 40.535 25.940 1.577 0.292 -0.012 C05 OKS 4 OKS C06 C5 C 0 1 N N N 43.056 39.097 25.306 0.369 -0.647 0.005 C06 OKS 5 OKS C07 C6 C 0 1 N N N 42.585 37.918 26.216 -0.919 0.179 -0.006 C07 OKS 6 OKS C08 C7 C 0 1 N N N 43.718 36.934 26.607 -2.127 -0.760 0.012 C08 OKS 7 OKS C09 C8 C 0 1 N N N 43.459 35.946 27.747 -3.396 0.053 0.001 C09 OKS 8 OKS N01 N1 N 0 1 N N N 46.071 43.593 23.384 6.520 0.482 -0.024 N01 OKS 9 OKS N10 N2 N 0 1 N N N 42.743 34.790 27.595 -4.593 -0.566 0.013 N10 OKS 10 OKS O11 O1 O 0 1 N N N 42.587 33.950 28.732 -5.785 0.198 0.003 O11 OKS 11 OKS O12 O2 O 0 1 N N N 43.957 36.258 28.889 -3.339 1.264 -0.019 O12 OKS 12 OKS H1 H1 H 0 1 N N N 43.943 43.881 23.196 5.391 -1.034 0.892 H1 OKS 13 OKS H2 H2 H 0 1 N N N 44.515 42.231 22.775 5.388 -1.063 -0.887 H2 OKS 14 OKS H3 H3 H 0 1 N N N 45.064 41.953 25.309 4.046 1.049 0.861 H3 OKS 15 OKS H4 H4 H 0 1 N N N 44.095 43.443 25.566 4.042 1.020 -0.919 H4 OKS 16 OKS H5 H5 H 0 1 N N N 42.080 42.381 25.141 2.892 -1.176 -0.881 H5 OKS 17 OKS H6 H6 H 0 1 N N N 42.792 41.287 23.906 2.895 -1.147 0.899 H6 OKS 18 OKS H7 H7 H 0 1 N N N 43.720 40.687 26.654 1.550 0.935 0.868 H7 OKS 19 OKS H8 H8 H 0 1 N N N 41.936 40.569 26.475 1.546 0.906 -0.912 H8 OKS 20 OKS H9 H9 H 0 1 N N N 42.468 39.067 24.377 0.396 -1.290 -0.874 H9 OKS 21 OKS H10 H10 H 0 1 N N N 44.120 38.943 25.072 0.399 -1.261 0.905 H10 OKS 22 OKS H11 H11 H 0 1 N N N 42.160 38.341 27.138 -0.946 0.822 0.874 H11 OKS 23 OKS H12 H12 H 0 1 N N N 41.808 37.355 25.679 -0.950 0.793 -0.906 H12 OKS 24 OKS H13 H13 H 0 1 N N N 43.959 36.342 25.712 -2.100 -1.403 -0.868 H13 OKS 25 OKS H14 H14 H 0 1 N N N 44.591 37.539 26.892 -2.097 -1.374 0.912 H14 OKS 26 OKS H15 H15 H 0 1 N N N 46.255 43.895 22.449 6.484 1.132 0.747 H15 OKS 27 OKS H16 H16 H 0 1 N N N 46.188 44.362 24.012 7.384 -0.040 -0.018 H16 OKS 28 OKS H18 H18 H 0 1 N N N 42.342 34.544 26.713 -4.638 -1.535 0.029 H18 OKS 29 OKS H19 H19 H 0 1 N N N 43.026 34.341 29.478 -6.593 -0.333 0.013 H19 OKS 30 # # 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 OKS N01 C02 SING N N 1 OKS C02 C03 SING N N 2 OKS C04 C03 SING N N 3 OKS C04 C05 SING N N 4 OKS C06 C05 SING N N 5 OKS C06 C07 SING N N 6 OKS C07 C08 SING N N 7 OKS C08 C09 SING N N 8 OKS N10 C09 SING N N 9 OKS N10 O11 SING N N 10 OKS C09 O12 DOUB N N 11 OKS C02 H1 SING N N 12 OKS C02 H2 SING N N 13 OKS C03 H3 SING N N 14 OKS C03 H4 SING N N 15 OKS C04 H5 SING N N 16 OKS C04 H6 SING N N 17 OKS C05 H7 SING N N 18 OKS C05 H8 SING N N 19 OKS C06 H9 SING N N 20 OKS C06 H10 SING N N 21 OKS C07 H11 SING N N 22 OKS C07 H12 SING N N 23 OKS C08 H13 SING N N 24 OKS C08 H14 SING N N 25 OKS N01 H15 SING N N 26 OKS N01 H16 SING N N 27 OKS N10 H18 SING N N 28 OKS O11 H19 SING N N 29 # # 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 OKS SMILES ACDLabs 12.01 "C(CCCCCCC(=O)NO)N" OKS InChI InChI 1.03 "InChI=1S/C8H18N2O2/c9-7-5-3-1-2-4-6-8(11)10-12/h12H,1-7,9H2,(H,10,11)" OKS InChIKey InChI 1.03 GPJAXDUQXFPTEI-UHFFFAOYSA-N OKS SMILES_CANONICAL CACTVS 3.385 "NCCCCCCCC(=O)NO" OKS SMILES CACTVS 3.385 "NCCCCCCCC(=O)NO" OKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCCC(=O)NO)CCCN" OKS SMILES "OpenEye OEToolkits" 2.0.7 "C(CCCC(=O)NO)CCCN" # # 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 OKS "SYSTEMATIC NAME" ACDLabs 12.01 8-amino-N-hydroxyoctanamide OKS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "8-azanyl-~{N}-oxidanyl-octanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OKS "Create component" 2019-06-27 RCSB OKS "Initial release" 2019-09-18 RCSB ##