data_482 # _chem_comp.id 482 _chem_comp.name "3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2015-04-03 _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 213.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 482 _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 4Y15 _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 482 C15 C1 C 0 1 N N N -5.647 21.589 -27.407 6.281 0.015 0.386 C15 482 1 482 C14 C2 C 0 1 N N N -4.710 20.629 -26.706 4.894 0.347 -0.170 C14 482 2 482 C13 C3 C 0 1 N N N -3.332 20.675 -27.335 3.839 -0.487 0.560 C13 482 3 482 C11 C4 C 0 1 N N N -3.365 20.121 -28.745 2.474 -0.160 0.013 C11 482 4 482 O12 O1 O 0 1 N N N -3.926 20.738 -29.630 2.356 0.655 -0.869 O12 482 5 482 C10 C5 C 0 1 N N N -2.694 18.803 -29.067 1.255 -0.852 0.568 C10 482 6 482 C8 C6 C 0 1 N N N -3.676 17.670 -28.867 0.025 -0.350 -0.145 C8 482 7 482 O9 O2 O 0 1 N N N -4.660 17.583 -29.577 0.129 0.486 -1.017 O9 482 8 482 N7 N1 N 0 1 N N N -3.450 16.708 -27.850 -1.189 -0.831 0.187 N7 482 9 482 C1 C7 C 0 1 N N S -4.364 15.668 -27.674 -2.384 -0.344 -0.505 C1 482 10 482 C5 C8 C 0 1 N N N -3.633 14.356 -27.555 -3.510 -1.400 -0.446 C5 482 11 482 C4 C9 C 0 1 N N N -3.948 13.797 -26.206 -4.638 -0.665 0.309 C4 482 12 482 C2 C10 C 0 1 N N N -5.015 15.808 -26.377 -2.955 0.863 0.211 C2 482 13 482 O6 O3 O 0 1 N N N -5.901 16.592 -26.107 -2.317 1.770 0.692 O6 482 14 482 OAP O4 O 0 1 N N N -4.405 14.831 -25.451 -4.296 0.750 0.219 OAP 482 15 482 H1 H1 H 0 1 N N N -6.640 21.541 -26.937 6.310 0.244 1.451 H1 482 16 482 H2 H2 H 0 1 N N N -5.252 22.612 -27.326 6.488 -1.044 0.236 H2 482 17 482 H3 H3 H 0 1 N N N -5.730 21.311 -28.468 7.032 0.609 -0.134 H3 482 18 482 H4 H4 H 0 1 N N N -4.633 20.909 -25.645 4.687 1.406 -0.020 H4 482 19 482 H5 H5 H 0 1 N N N -5.111 19.608 -26.788 4.865 0.118 -1.235 H5 482 20 482 H6 H6 H 0 1 N N N -2.638 20.075 -26.728 4.047 -1.547 0.411 H6 482 21 482 H7 H7 H 0 1 N N N -2.984 21.718 -27.365 3.869 -0.258 1.626 H7 482 22 482 H8 H8 H 0 1 N N N -1.830 18.660 -28.401 1.348 -1.927 0.419 H8 482 23 482 H9 H9 H 0 1 N N N -2.354 18.812 -30.113 1.170 -0.639 1.633 H9 482 24 482 H10 H10 H 0 1 N N N -2.643 16.774 -27.264 -1.272 -1.500 0.885 H10 482 25 482 H11 H11 H 0 1 N N N -5.104 15.624 -28.487 -2.149 -0.097 -1.541 H11 482 26 482 H12 H12 H 0 1 N N N -3.972 13.663 -28.339 -3.833 -1.675 -1.450 H12 482 27 482 H13 H13 H 0 1 N N N -2.549 14.518 -27.652 -3.184 -2.280 0.109 H13 482 28 482 H14 H14 H 0 1 N N N -4.720 13.018 -26.289 -5.599 -0.854 -0.170 H14 482 29 482 H15 H15 H 0 1 N N N -3.042 13.368 -25.753 -4.665 -0.983 1.351 H15 482 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 482 O12 C11 DOUB N N 1 482 O9 C8 DOUB N N 2 482 C10 C8 SING N N 3 482 C10 C11 SING N N 4 482 C8 N7 SING N N 5 482 C11 C13 SING N N 6 482 N7 C1 SING N N 7 482 C1 C5 SING N N 8 482 C1 C2 SING N N 9 482 C5 C4 SING N N 10 482 C15 C14 SING N N 11 482 C13 C14 SING N N 12 482 C2 O6 DOUB N N 13 482 C2 OAP SING N N 14 482 C4 OAP SING N N 15 482 C15 H1 SING N N 16 482 C15 H2 SING N N 17 482 C15 H3 SING N N 18 482 C14 H4 SING N N 19 482 C14 H5 SING N N 20 482 C13 H6 SING N N 21 482 C13 H7 SING N N 22 482 C10 H8 SING N N 23 482 C10 H9 SING N N 24 482 N7 H10 SING N N 25 482 C1 H11 SING N N 26 482 C5 H12 SING N N 27 482 C5 H13 SING N N 28 482 C4 H14 SING N N 29 482 C4 H15 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 482 SMILES ACDLabs 12.01 "O=C1OCCC1NC(=O)CC(=O)CCC" 482 InChI InChI 1.03 "InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1" 482 InChIKey InChI 1.03 YRYOXRMDHALAFL-QMMMGPOBSA-N 482 SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)CC(=O)N[C@H]1CCOC1=O" 482 SMILES CACTVS 3.385 "CCCC(=O)CC(=O)N[CH]1CCOC1=O" 482 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCC(=O)CC(=O)N[C@H]1CCOC1=O" 482 SMILES "OpenEye OEToolkits" 1.9.2 "CCCC(=O)CC(=O)NC1CCOC1=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 482 "SYSTEMATIC NAME" ACDLabs 12.01 "3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide" 482 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-oxidanylidene-N-[(3S)-2-oxidanylideneoxolan-3-yl]hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 482 "Create component" 2015-02-11 RCSB 482 "Initial release" 2015-04-08 RCSB #