data_H1A # _chem_comp.id H1A _chem_comp.name "2-ethyl-N-(2-hydroxyphenyl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-08 _chem_comp.pdbx_modified_date 2019-03-22 _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 207.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1A _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 5QGJ _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 H1A N1 N1 N 0 1 N N N 34.889 -45.270 75.000 -0.073 -0.626 -0.100 N1 H1A 1 H1A C4 C1 C 0 1 N N N 38.349 -45.335 74.396 3.295 0.983 0.250 C4 H1A 2 H1A C5 C2 C 0 1 N N N 38.425 -46.762 74.844 3.014 1.767 1.533 C5 H1A 3 H1A C6 C3 C 0 1 N N N 35.883 -44.708 74.285 0.935 0.264 -0.005 C6 H1A 4 H1A C7 C4 C 0 1 Y N N 33.625 -45.650 74.495 -1.399 -0.177 -0.166 C7 H1A 5 H1A C8 C5 C 0 1 Y N N 33.447 -46.452 73.388 -1.699 1.011 -0.815 C8 H1A 6 H1A C10 C6 C 0 1 Y N N 31.068 -46.222 73.597 -4.020 0.710 -0.298 C10 H1A 7 H1A C1 C7 C 0 1 N N N 36.487 -42.111 75.489 4.133 -1.690 -0.784 C1 H1A 8 H1A C2 C8 C 0 1 N N N 37.548 -43.027 74.922 2.743 -1.096 -1.021 C2 H1A 9 H1A C3 C9 C 0 1 N N N 37.201 -44.511 75.012 2.352 -0.220 0.170 C3 H1A 10 H1A O1 O1 O 0 1 N N N 35.738 -44.339 73.125 0.702 1.453 -0.061 O1 H1A 11 H1A C9 C10 C 0 1 Y N N 32.164 -46.741 72.945 -3.008 1.452 -0.880 C9 H1A 12 H1A C11 C11 C 0 1 Y N N 31.236 -45.425 74.710 -3.729 -0.478 0.346 C11 H1A 13 H1A C12 C12 C 0 1 Y N N 32.519 -45.120 75.159 -2.420 -0.926 0.415 C12 H1A 14 H1A O2 O2 O 0 1 N N N 32.755 -44.324 76.226 -2.132 -2.095 1.048 O2 H1A 15 H1A H1 H1 H 0 1 N N N 35.060 -45.432 75.972 0.119 -1.576 -0.126 H1 H1A 16 H1A H2 H2 H 0 1 N N N 39.298 -44.845 74.659 3.133 1.629 -0.613 H2 H1A 17 H1A H3 H3 H 0 1 N N N 38.224 -45.328 73.303 4.328 0.635 0.255 H3 H1A 18 H1A H4 H4 H 0 1 N N N 39.273 -47.258 74.349 3.257 1.148 2.397 H4 H1A 19 H1A H5 H5 H 0 1 N N N 38.566 -46.797 75.934 3.626 2.669 1.549 H5 H1A 20 H1A H6 H6 H 0 1 N N N 37.492 -47.280 74.578 1.960 2.042 1.568 H6 H1A 21 H1A H7 H7 H 0 1 N N N 34.303 -46.854 72.867 -0.911 1.593 -1.270 H7 H1A 22 H1A H8 H8 H 0 1 N N N 30.074 -46.440 73.236 -5.041 1.058 -0.350 H8 H1A 23 H1A H9 H9 H 0 1 N N N 36.812 -41.065 75.386 4.843 -0.886 -0.589 H9 H1A 24 H1A H10 H10 H 0 1 N N N 35.545 -42.258 74.940 4.099 -2.361 0.075 H10 H1A 25 H1A H11 H11 H 0 1 N N N 36.332 -42.344 76.553 4.446 -2.246 -1.667 H11 H1A 26 H1A H12 H12 H 0 1 N N N 38.483 -42.857 75.475 2.756 -0.491 -1.928 H12 H1A 27 H1A H13 H13 H 0 1 N N N 37.696 -42.770 73.863 2.017 -1.902 -1.133 H13 H1A 28 H1A H14 H14 H 0 1 N N N 37.082 -44.793 76.068 2.427 -0.801 1.089 H14 H1A 29 H1A H15 H15 H 0 1 N N N 32.024 -47.377 72.083 -3.240 2.377 -1.385 H15 H1A 30 H1A H16 H16 H 0 1 N N N 30.374 -45.038 75.233 -4.522 -1.057 0.796 H16 H1A 31 H1A H17 H17 H 0 1 N N N 31.929 -44.028 76.590 -1.938 -1.995 1.990 H17 H1A 32 # # 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 H1A C9 C8 DOUB Y N 1 H1A C9 C10 SING Y N 2 H1A O1 C6 DOUB N N 3 H1A C8 C7 SING Y N 4 H1A C10 C11 DOUB Y N 5 H1A C6 N1 SING N N 6 H1A C6 C3 SING N N 7 H1A C4 C5 SING N N 8 H1A C4 C3 SING N N 9 H1A C7 N1 SING N N 10 H1A C7 C12 DOUB Y N 11 H1A C11 C12 SING Y N 12 H1A C2 C3 SING N N 13 H1A C2 C1 SING N N 14 H1A C12 O2 SING N N 15 H1A N1 H1 SING N N 16 H1A C4 H2 SING N N 17 H1A C4 H3 SING N N 18 H1A C5 H4 SING N N 19 H1A C5 H5 SING N N 20 H1A C5 H6 SING N N 21 H1A C8 H7 SING N N 22 H1A C10 H8 SING N N 23 H1A C1 H9 SING N N 24 H1A C1 H10 SING N N 25 H1A C1 H11 SING N N 26 H1A C2 H12 SING N N 27 H1A C2 H13 SING N N 28 H1A C3 H14 SING N N 29 H1A C9 H15 SING N N 30 H1A C11 H16 SING N N 31 H1A O2 H17 SING N N 32 # # 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 H1A SMILES ACDLabs 12.01 "N(C(C(CC)CC)=O)c1c(cccc1)O" H1A InChI InChI 1.03 "InChI=1S/C12H17NO2/c1-3-9(4-2)12(15)13-10-7-5-6-8-11(10)14/h5-9,14H,3-4H2,1-2H3,(H,13,15)" H1A InChIKey InChI 1.03 ZHIXKMXOQAKAKN-UHFFFAOYSA-N H1A SMILES_CANONICAL CACTVS 3.385 "CCC(CC)C(=O)Nc1ccccc1O" H1A SMILES CACTVS 3.385 "CCC(CC)C(=O)Nc1ccccc1O" H1A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(CC)C(=O)Nc1ccccc1O" H1A SMILES "OpenEye OEToolkits" 2.0.6 "CCC(CC)C(=O)Nc1ccccc1O" # # 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 H1A "SYSTEMATIC NAME" ACDLabs 12.01 "2-ethyl-N-(2-hydroxyphenyl)butanamide" H1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-ethyl-~{N}-(2-hydroxyphenyl)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 H1A "Create component" 2018-06-08 RCSB H1A "Initial release" 2019-03-27 RCSB ##