data_HL4 # _chem_comp.id HL4 _chem_comp.name "N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-butyryl-L-homoserine lactone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-06 _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 171.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HL4 _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 3OJG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 HL4 C1 C1 C 0 1 N N S 5.889 -8.741 -19.096 1.267 0.330 -0.621 C1 HL4 1 HL4 C2 C2 C 0 1 N N N 7.284 -8.859 -19.599 1.885 -0.851 0.097 C2 HL4 2 HL4 C4 C4 C 0 1 N N N 6.539 -6.825 -20.511 3.277 0.910 0.564 C4 HL4 3 HL4 C5 C5 C 0 1 N N N 5.582 -7.277 -19.398 2.331 1.446 -0.535 C5 HL4 4 HL4 O6 O6 O 0 1 N N N 8.053 -9.762 -19.317 1.342 -1.915 0.279 O6 HL4 5 HL4 N7 N7 N 0 1 N N N 5.711 -9.060 -17.696 0.034 0.747 0.052 N7 HL4 6 HL4 C8 C8 C 0 1 N N N 4.498 -9.398 -17.263 -1.137 0.158 -0.260 C8 HL4 7 HL4 O9 O9 O 0 1 N N N 3.550 -9.551 -18.018 -1.170 -0.718 -1.098 O9 HL4 8 HL4 C10 C10 C 0 1 N N N 4.319 -9.596 -15.780 -2.405 0.587 0.433 C10 HL4 9 HL4 C11 C11 C 0 1 N N N 2.828 -9.659 -15.484 -3.580 -0.233 -0.101 C11 HL4 10 HL4 C13 C13 C 0 1 N N N 2.140 -8.312 -15.674 -4.867 0.203 0.601 C13 HL4 11 HL4 OAP OAP O 0 1 N N N 7.625 -7.749 -20.460 3.125 -0.539 0.499 OAP HL4 12 HL4 H1 H1 H 0 1 N N N 5.213 -9.467 -19.571 1.065 0.077 -1.662 H1 HL4 13 HL4 H4 H4 H 0 1 N N N 6.043 -6.853 -21.493 4.307 1.195 0.352 H4 HL4 14 HL4 H4A H4A H 0 1 N N N 6.888 -5.796 -20.338 2.973 1.281 1.543 H4A HL4 15 HL4 H5 H5 H 0 1 N N N 4.538 -7.169 -19.729 2.859 1.554 -1.482 H5 HL4 16 HL4 H5A H5A H 0 1 N N N 5.733 -6.665 -18.497 1.880 2.391 -0.231 H5A HL4 17 HL4 HN7 HN7 H 0 1 N N N 6.486 -9.027 -17.064 0.061 1.448 0.723 HN7 HL4 18 HL4 H10 H10 H 0 1 N N N 4.802 -10.533 -15.467 -2.306 0.424 1.506 H10 HL4 19 HL4 H10A H10A H 0 0 N N N 4.774 -8.757 -15.233 -2.583 1.645 0.241 H10A HL4 20 HL4 H11 H11 H 0 1 N N N 2.367 -10.386 -16.168 -3.679 -0.070 -1.175 H11 HL4 21 HL4 H11A H11A H 0 0 N N N 2.693 -9.976 -14.439 -3.402 -1.291 0.090 H11A HL4 22 HL4 H13 H13 H 0 1 N N N 1.068 -8.412 -15.448 -4.768 0.040 1.675 H13 HL4 23 HL4 H13A H13A H 0 0 N N N 2.590 -7.572 -14.996 -5.046 1.261 0.410 H13A HL4 24 HL4 H13B H13B H 0 0 N N N 2.266 -7.980 -16.715 -5.705 -0.381 0.221 H13B HL4 25 # # 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 HL4 C1 C2 SING N N 1 HL4 C1 C5 SING N N 2 HL4 C1 N7 SING N N 3 HL4 C2 O6 DOUB N N 4 HL4 C2 OAP SING N N 5 HL4 C4 C5 SING N N 6 HL4 C4 OAP SING N N 7 HL4 N7 C8 SING N N 8 HL4 C8 O9 DOUB N N 9 HL4 C8 C10 SING N N 10 HL4 C10 C11 SING N N 11 HL4 C11 C13 SING N N 12 HL4 C1 H1 SING N N 13 HL4 C4 H4 SING N N 14 HL4 C4 H4A SING N N 15 HL4 C5 H5 SING N N 16 HL4 C5 H5A SING N N 17 HL4 N7 HN7 SING N N 18 HL4 C10 H10 SING N N 19 HL4 C10 H10A SING N N 20 HL4 C11 H11 SING N N 21 HL4 C11 H11A SING N N 22 HL4 C13 H13 SING N N 23 HL4 C13 H13A SING N N 24 HL4 C13 H13B SING N N 25 # # 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 HL4 SMILES ACDLabs 12.01 "O=C1OCCC1NC(=O)CCC" HL4 SMILES_CANONICAL CACTVS 3.370 "CCCC(=O)N[C@H]1CCOC1=O" HL4 SMILES CACTVS 3.370 "CCCC(=O)N[CH]1CCOC1=O" HL4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC(=O)N[C@H]1CCOC1=O" HL4 SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(=O)NC1CCOC1=O" HL4 InChI InChI 1.03 "InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1" HL4 InChIKey InChI 1.03 VFFNZZXXTGXBOG-LURJTMIESA-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 HL4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide" HL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(3S)-2-oxooxolan-3-yl]butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HL4 "Create component" 2010-09-06 PDBJ HL4 "Modify descriptor" 2011-06-04 RCSB HL4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HL4 _pdbx_chem_comp_synonyms.name "N-butyryl-L-homoserine lactone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##