data_HTF # _chem_comp.id HTF _chem_comp.name "N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-OCTANOYL-L-HOMOSERINE LACTONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 227.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HTF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AVX _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 HTF C8 C8 C 0 1 N N N -4.981 -7.697 -7.103 7.884 0.038 0.376 C8 HTF 1 HTF C7 C7 C 0 1 N N N -3.687 -7.923 -6.318 6.583 0.472 -0.302 C7 HTF 2 HTF C6 C6 C 0 1 N N N -2.697 -6.774 -6.527 5.399 -0.215 0.380 C6 HTF 3 HTF C5 C5 C 0 1 N N N -1.348 -7.057 -5.845 4.098 0.219 -0.299 C5 HTF 4 HTF C4 C4 C 0 1 N N N -1.338 -6.927 -4.306 2.913 -0.468 0.384 C4 HTF 5 HTF C3 C3 C 0 1 N N N -1.638 -5.500 -3.796 1.612 -0.034 -0.295 C3 HTF 6 HTF C2 C2 C 0 1 N N N -0.569 -4.911 -2.845 0.427 -0.722 0.387 C2 HTF 7 HTF C1 C1 C 0 1 N N N 0.758 -4.511 -3.500 -0.854 -0.294 -0.281 C1 HTF 8 HTF O1 O1 O 0 1 N N N 1.591 -3.860 -2.872 -0.823 0.483 -1.211 O1 HTF 9 HTF N N N 0 1 N N N 0.977 -4.937 -4.742 -2.035 -0.776 0.155 N HTF 10 HTF CA CA C 0 1 N N S 2.200 -4.805 -5.542 -3.280 -0.361 -0.495 CA HTF 11 HTF C C C 0 1 N N N 1.946 -4.320 -6.969 -3.814 0.905 0.146 C HTF 12 HTF O O O 0 1 N N N 1.227 -3.359 -7.225 -3.156 1.855 0.498 O HTF 13 HTF OD OD O 0 1 N N N 2.531 -5.104 -7.854 -5.151 0.783 0.258 OD HTF 14 HTF CG CG C 0 1 N N N 3.310 -6.102 -7.223 -5.469 -0.621 0.499 CG HTF 15 HTF CB CB C 0 1 N N N 2.804 -6.191 -5.784 -4.386 -1.414 -0.263 CB HTF 16 HTF H81 1H8 H 0 1 N N N -5.135 -8.531 -7.803 7.857 0.321 1.429 H81 HTF 17 HTF H82 2H8 H 0 1 N N N -4.909 -6.755 -7.666 7.994 -1.043 0.293 H82 HTF 18 HTF H83 3H8 H 0 1 N N N -5.829 -7.643 -6.405 8.728 0.528 -0.110 H83 HTF 19 HTF H72 2H7 H 0 1 N N N -3.221 -8.852 -6.678 6.473 1.553 -0.219 H72 HTF 20 HTF H73 3H7 H 0 1 N N N -3.929 -7.992 -5.247 6.610 0.189 -1.355 H73 HTF 21 HTF H62 2H6 H 0 1 N N N -3.125 -5.864 -6.081 5.509 -1.296 0.297 H62 HTF 22 HTF H63 3H6 H 0 1 N N N -2.528 -6.645 -7.606 5.371 0.068 1.432 H63 HTF 23 HTF H52 2H5 H 0 1 N N N -0.651 -6.293 -6.220 3.988 1.300 -0.216 H52 HTF 24 HTF H53 3H5 H 0 1 N N N -1.064 -8.091 -6.091 4.125 -0.064 -1.351 H53 HTF 25 HTF H42 2H4 H 0 1 N N N -0.323 -7.182 -3.968 3.023 -1.550 0.301 H42 HTF 26 HTF H43 3H4 H 0 1 N N N -2.108 -7.601 -3.903 2.886 -0.186 1.436 H43 HTF 27 HTF H32 2H3 H 0 1 N N N -2.570 -5.566 -3.215 1.502 1.047 -0.212 H32 HTF 28 HTF H33 3H3 H 0 1 N N N -1.707 -4.839 -4.672 1.639 -0.317 -1.347 H33 HTF 29 HTF H22 2H2 H 0 1 N N N -0.325 -5.711 -2.131 0.537 -1.803 0.304 H22 HTF 30 HTF H23 3H2 H 0 1 N N N -0.997 -4.006 -2.388 0.400 -0.439 1.440 H23 HTF 31 HTF HN HN H 0 1 N N N 0.213 -5.405 -5.185 -2.060 -1.398 0.899 HN HTF 32 HTF HA HA H 0 1 N N N 2.828 -4.102 -4.975 -3.119 -0.208 -1.562 HA HTF 33 HTF HG2 2HG H 0 1 N N N 4.381 -5.853 -7.255 -6.458 -0.858 0.106 HG2 HTF 34 HTF HG3 3HG H 0 1 N N N 3.190 -7.068 -7.736 -5.421 -0.842 1.565 HG3 HTF 35 HTF HB2 2HB H 0 1 N N N 2.082 -7.007 -5.632 -4.774 -1.781 -1.213 HB2 HTF 36 HTF HB3 3HB H 0 1 N N N 3.621 -6.407 -5.079 -4.012 -2.238 0.346 HB3 HTF 37 # # 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 HTF C8 C7 SING N N 1 HTF C8 H81 SING N N 2 HTF C8 H82 SING N N 3 HTF C8 H83 SING N N 4 HTF C7 C6 SING N N 5 HTF C7 H72 SING N N 6 HTF C7 H73 SING N N 7 HTF C6 C5 SING N N 8 HTF C6 H62 SING N N 9 HTF C6 H63 SING N N 10 HTF C5 C4 SING N N 11 HTF C5 H52 SING N N 12 HTF C5 H53 SING N N 13 HTF C4 C3 SING N N 14 HTF C4 H42 SING N N 15 HTF C4 H43 SING N N 16 HTF C3 C2 SING N N 17 HTF C3 H32 SING N N 18 HTF C3 H33 SING N N 19 HTF C2 C1 SING N N 20 HTF C2 H22 SING N N 21 HTF C2 H23 SING N N 22 HTF C1 O1 DOUB N N 23 HTF C1 N SING N N 24 HTF N CA SING N N 25 HTF N HN SING N N 26 HTF CA C SING N N 27 HTF CA CB SING N N 28 HTF CA HA SING N N 29 HTF C O DOUB N N 30 HTF C OD SING N N 31 HTF OD CG SING N N 32 HTF CG CB SING N N 33 HTF CG HG2 SING N N 34 HTF CG HG3 SING N N 35 HTF CB HB2 SING N N 36 HTF CB HB3 SING N N 37 # # 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 HTF SMILES ACDLabs 10.04 "O=C1OCCC1NC(=O)CCCCCCC" HTF SMILES_CANONICAL CACTVS 3.341 "CCCCCCCC(=O)N[C@H]1CCOC1=O" HTF SMILES CACTVS 3.341 "CCCCCCCC(=O)N[CH]1CCOC1=O" HTF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)N[C@H]1CCOC1=O" HTF SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)NC1CCOC1=O" HTF InChI InChI 1.03 "InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1" HTF InChIKey InChI 1.03 JKEJEOJPJVRHMQ-JTQLQIEISA-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 HTF "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide" HTF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(3S)-2-oxooxolan-3-yl]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 HTF "Create component" 2005-09-14 RCSB HTF "Modify descriptor" 2011-06-04 RCSB HTF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HTF _pdbx_chem_comp_synonyms.name "N-OCTANOYL-L-HOMOSERINE LACTONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##