data_HL0 # _chem_comp.id HL0 _chem_comp.name "N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H25 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-decanoyl-L-homoserine lactone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 255.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HL0 _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 3QP4 _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 HL0 N N N 0 1 N N N 21.095 13.774 48.169 3.150 -0.715 0.113 N HL0 1 HL0 C1 C1 C 0 1 N N N 17.119 11.537 57.237 -9.275 -0.082 -0.411 C1 HL0 2 HL0 O1 O1 O 0 1 N N N 19.044 14.129 47.323 1.892 0.819 1.106 O1 HL0 3 HL0 C2 C2 C 0 1 N N N 17.852 10.873 56.089 -7.993 0.548 0.137 C2 HL0 4 HL0 O2 O2 O 0 1 N N N 22.602 10.789 46.997 5.778 0.277 -1.173 O2 HL0 5 HL0 C3 C3 C 0 1 N N N 17.034 10.876 54.803 -6.784 -0.259 -0.341 C3 HL0 6 HL0 O3 O3 O 0 1 N N N 20.636 10.894 48.237 4.669 2.082 -0.361 O3 HL0 7 HL0 C4 C4 C 0 1 N N N 17.182 12.206 54.078 -5.501 0.370 0.207 C4 HL0 8 HL0 C5 C5 C 0 1 N N N 17.929 12.060 52.762 -4.293 -0.436 -0.272 C5 HL0 9 HL0 C6 C6 C 0 1 N N N 17.821 13.372 52.013 -3.010 0.193 0.276 C6 HL0 10 HL0 C7 C7 C 0 1 N N N 18.775 13.457 50.831 -1.801 -0.613 -0.202 C7 HL0 11 HL0 C8 C8 C 0 1 N N N 18.512 14.801 50.176 -0.519 0.016 0.346 C8 HL0 12 HL0 C9 C9 C 0 1 N N N 19.664 15.285 49.324 0.690 -0.790 -0.133 C9 HL0 13 HL0 C10 C10 C 0 1 N N N 19.895 14.347 48.174 1.953 -0.170 0.407 C10 HL0 14 HL0 C11 C11 C 0 1 N N S 21.468 12.877 47.107 4.378 -0.113 0.638 C11 HL0 15 HL0 C12 C12 C 0 1 N N N 22.896 13.105 46.638 5.508 -1.166 0.730 C12 HL0 16 HL0 C13 C13 C 0 1 N N N 23.414 11.708 46.247 6.231 -0.989 -0.621 C13 HL0 17 HL0 C14 C14 C 0 1 N N N 21.466 11.451 47.545 4.937 0.904 -0.339 C14 HL0 18 HL0 HN HN H 0 1 N N N 21.742 13.967 48.907 3.198 -1.509 -0.442 HN HL0 19 HL0 H1 H1 H 0 1 N N N 17.748 11.510 58.139 -10.136 0.493 -0.070 H1 HL0 20 HL0 H1A H1A H 0 1 N N N 16.899 12.582 56.975 -9.244 -0.078 -1.500 H1A HL0 21 HL0 H1B H1B H 0 1 N N N 16.178 11.001 57.430 -9.358 -1.108 -0.053 H1B HL0 22 HL0 H2 H2 H 0 1 N N N 18.789 11.420 55.909 -7.910 1.574 -0.221 H2 HL0 23 HL0 H2A H2A H 0 1 N N N 18.065 9.830 56.366 -8.023 0.544 1.227 H2A HL0 24 HL0 H3 H3 H 0 1 N N N 17.390 10.067 54.148 -6.867 -1.285 0.017 H3 HL0 25 HL0 H3A H3A H 0 1 N N N 15.974 10.717 55.050 -6.753 -0.255 -1.431 H3A HL0 26 HL0 H4 H4 H 0 1 N N N 16.179 12.606 53.870 -5.418 1.397 -0.151 H4 HL0 27 HL0 H4A H4A H 0 1 N N N 17.742 12.898 54.725 -5.532 0.367 1.296 H4A HL0 28 HL0 H5 H5 H 0 1 N N N 18.986 11.824 52.955 -4.375 -1.462 0.086 H5 HL0 29 HL0 H5A H5A H 0 1 N N N 17.484 11.250 52.166 -4.262 -0.433 -1.361 H5A HL0 30 HL0 H6 H6 H 0 1 N N N 16.792 13.472 51.636 -2.927 1.220 -0.082 H6 HL0 31 HL0 H6A H6A H 0 1 N N N 18.059 14.189 52.710 -3.041 0.190 1.366 H6A HL0 32 HL0 H7 H7 H 0 1 N N N 19.819 13.389 51.170 -1.884 -1.639 0.156 H7 HL0 33 HL0 H7A H7A H 0 1 N N N 18.588 12.637 50.122 -1.771 -0.610 -1.292 H7A HL0 34 HL0 H8 H8 H 0 1 N N N 17.625 14.703 49.532 -0.436 1.043 -0.012 H8 HL0 35 HL0 H8A H8A H 0 1 N N N 18.336 15.542 50.970 -0.549 0.013 1.435 H8A HL0 36 HL0 H9 H9 H 0 1 N N N 19.428 16.285 48.932 0.607 -1.816 0.225 H9 HL0 37 HL0 H9A H9A H 0 1 N N N 20.574 15.332 49.940 0.721 -0.787 -1.222 H9A HL0 38 HL0 H11 H11 H 0 1 N N N 20.728 13.076 46.318 4.196 0.344 1.611 H11 HL0 39 HL0 H12 H12 H 0 1 N N N 22.924 13.791 45.778 6.179 -0.943 1.560 H12 HL0 40 HL0 H12A H12A H 0 0 N N N 23.509 13.543 47.440 5.096 -2.170 0.821 H12A HL0 41 HL0 H13 H13 H 0 1 N N N 24.478 11.595 46.504 5.968 -1.805 -1.294 H13 HL0 42 HL0 H13A H13A H 0 0 N N N 23.308 11.536 45.166 7.310 -0.965 -0.467 H13A HL0 43 # # 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 HL0 N C10 SING N N 1 HL0 N C11 SING N N 2 HL0 C1 C2 SING N N 3 HL0 O1 C10 DOUB N N 4 HL0 C2 C3 SING N N 5 HL0 O2 C13 SING N N 6 HL0 O2 C14 SING N N 7 HL0 C3 C4 SING N N 8 HL0 O3 C14 DOUB N N 9 HL0 C4 C5 SING N N 10 HL0 C5 C6 SING N N 11 HL0 C6 C7 SING N N 12 HL0 C7 C8 SING N N 13 HL0 C8 C9 SING N N 14 HL0 C9 C10 SING N N 15 HL0 C11 C12 SING N N 16 HL0 C11 C14 SING N N 17 HL0 C12 C13 SING N N 18 HL0 N HN SING N N 19 HL0 C1 H1 SING N N 20 HL0 C1 H1A SING N N 21 HL0 C1 H1B SING N N 22 HL0 C2 H2 SING N N 23 HL0 C2 H2A SING N N 24 HL0 C3 H3 SING N N 25 HL0 C3 H3A SING N N 26 HL0 C4 H4 SING N N 27 HL0 C4 H4A SING N N 28 HL0 C5 H5 SING N N 29 HL0 C5 H5A SING N N 30 HL0 C6 H6 SING N N 31 HL0 C6 H6A SING N N 32 HL0 C7 H7 SING N N 33 HL0 C7 H7A SING N N 34 HL0 C8 H8 SING N N 35 HL0 C8 H8A SING N N 36 HL0 C9 H9 SING N N 37 HL0 C9 H9A SING N N 38 HL0 C11 H11 SING N N 39 HL0 C12 H12 SING N N 40 HL0 C12 H12A SING N N 41 HL0 C13 H13 SING N N 42 HL0 C13 H13A SING N N 43 # # 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 HL0 SMILES ACDLabs 12.01 "O=C1OCCC1NC(=O)CCCCCCCCC" HL0 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCC(=O)N[C@H]1CCOC1=O" HL0 SMILES CACTVS 3.370 "CCCCCCCCCC(=O)N[CH]1CCOC1=O" HL0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCC(=O)N[C@H]1CCOC1=O" HL0 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCC(=O)NC1CCOC1=O" HL0 InChI InChI 1.03 "InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1" HL0 InChIKey InChI 1.03 TZWZKDULKILUPV-LBPRGKRZSA-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 HL0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide" HL0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(3S)-2-oxooxolan-3-yl]decanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HL0 "Create component" 2011-02-15 RCSB HL0 "Modify descriptor" 2011-06-04 RCSB HL0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HL0 _pdbx_chem_comp_synonyms.name "N-decanoyl-L-homoserine lactone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##