data_4E4 # _chem_comp.id 4E4 _chem_comp.name "2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-3-yl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-06 _chem_comp.pdbx_modified_date 2016-06-24 _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 236.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4E4 _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 4YM9 _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 4E4 C12 C1 C 0 1 N N N 11.617 5.098 1.793 2.633 -1.491 -0.597 C12 4E4 1 4E4 C13 C2 C 0 1 N N N 11.787 3.584 1.954 2.356 -2.471 0.545 C13 4E4 2 4E4 C16 C3 C 0 1 N N N 9.481 4.948 0.622 2.548 0.907 -1.291 C16 4E4 3 4E4 C15 C4 C 0 1 N N N 13.004 5.878 -0.881 4.600 0.254 0.694 C15 4E4 4 4E4 C1 C5 C 0 1 Y N N 10.760 9.396 1.440 -1.483 -0.162 -0.397 C1 4E4 5 4E4 C2 C6 C 0 1 Y N N 10.424 10.107 0.280 -1.902 0.853 0.460 C2 4E4 6 4E4 C7 C7 C 0 1 N N N 10.059 13.625 1.674 -5.613 0.197 0.442 C7 4E4 7 4E4 C6 C8 C 0 1 Y N N 10.837 10.103 2.624 -2.432 -1.013 -0.948 C6 4E4 8 4E4 C4 C9 C 0 1 Y N N 10.310 12.117 1.575 -4.139 0.079 0.150 C4 4E4 9 4E4 C3 C10 C 0 1 Y N N 10.200 11.484 0.355 -3.255 0.968 0.732 C3 4E4 10 4E4 O10 O1 O 0 1 N N N 10.087 7.476 -0.554 0.479 0.295 1.341 O10 4E4 11 4E4 C9 C11 C 0 1 N N N 10.641 7.051 0.415 0.811 -0.018 0.217 C9 4E4 12 4E4 C11 C12 C 0 1 N N N 10.898 5.537 0.516 2.272 -0.073 -0.150 C11 4E4 13 4E4 C14 C13 C 0 1 N N N 11.688 5.121 -0.710 3.117 0.309 1.066 C14 4E4 14 4E4 O17 O2 O 0 1 N N N 9.056 4.233 -0.459 2.211 2.232 -0.874 O17 4E4 15 4E4 N8 N1 N 0 1 N N N 11.013 7.954 1.483 -0.127 -0.318 -0.704 N8 4E4 16 4E4 N5 N2 N 0 1 Y N N 10.615 11.413 2.657 -3.711 -0.868 -0.662 N5 4E4 17 4E4 H1 H1 H 0 1 N N N 12.617 5.556 1.796 3.689 -1.531 -0.862 H1 4E4 18 4E4 H2 H2 H 0 1 N N N 11.041 5.470 2.653 2.030 -1.763 -1.463 H2 4E4 19 4E4 H3 H3 H 0 1 N N N 12.312 3.372 2.897 2.959 -2.199 1.412 H3 4E4 20 4E4 H4 H4 H 0 1 N N N 10.798 3.104 1.969 1.300 -2.432 0.810 H4 4E4 21 4E4 H5 H5 H 0 1 N N N 12.373 3.189 1.111 2.614 -3.482 0.227 H5 4E4 22 4E4 H6 H6 H 0 1 N N N 8.779 5.781 0.774 3.604 0.868 -1.557 H6 4E4 23 4E4 H7 H7 H 0 1 N N N 9.456 4.283 1.498 1.945 0.635 -2.158 H7 4E4 24 4E4 H8 H8 H 0 1 N N N 13.517 5.523 -1.787 4.797 0.952 -0.119 H8 4E4 25 4E4 H9 H9 H 0 1 N N N 12.798 6.954 -0.975 5.203 0.526 1.561 H9 4E4 26 4E4 H10 H10 H 0 1 N N N 13.645 5.702 -0.004 4.858 -0.756 0.376 H10 4E4 27 4E4 H11 H11 H 0 1 N N N 10.339 9.594 -0.666 -1.189 1.534 0.901 H11 4E4 28 4E4 H12 H12 H 0 1 N N N 10.175 13.949 2.719 -5.861 -0.411 1.311 H12 4E4 29 4E4 H13 H13 H 0 1 N N N 10.783 14.159 1.042 -5.860 1.239 0.645 H13 4E4 30 4E4 H14 H14 H 0 1 N N N 9.038 13.850 1.332 -6.183 -0.151 -0.420 H14 4E4 31 4E4 H15 H15 H 0 1 N N N 11.082 9.583 3.538 -2.120 -1.800 -1.617 H15 4E4 32 4E4 H16 H16 H 0 1 N N N 9.944 12.045 -0.531 -3.615 1.743 1.393 H16 4E4 33 4E4 H17 H17 H 0 1 N N N 11.067 5.300 -1.600 2.921 -0.389 1.880 H17 4E4 34 4E4 H18 H18 H 0 1 N N N 11.913 4.047 -0.630 2.860 1.320 1.385 H18 4E4 35 4E4 H19 H19 H 0 1 N N N 8.176 3.912 -0.301 2.361 2.907 -1.550 H19 4E4 36 4E4 H20 H20 H 0 1 N N N 11.465 7.575 2.290 0.139 -0.643 -1.578 H20 4E4 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 4E4 C15 C14 SING N N 1 4E4 C14 C11 SING N N 2 4E4 O10 C9 DOUB N N 3 4E4 O17 C16 SING N N 4 4E4 C2 C3 DOUB Y N 5 4E4 C2 C1 SING Y N 6 4E4 C3 C4 SING Y N 7 4E4 C9 C11 SING N N 8 4E4 C9 N8 SING N N 9 4E4 C11 C16 SING N N 10 4E4 C11 C12 SING N N 11 4E4 C1 N8 SING N N 12 4E4 C1 C6 DOUB Y N 13 4E4 C4 C7 SING N N 14 4E4 C4 N5 DOUB Y N 15 4E4 C12 C13 SING N N 16 4E4 C6 N5 SING Y N 17 4E4 C12 H1 SING N N 18 4E4 C12 H2 SING N N 19 4E4 C13 H3 SING N N 20 4E4 C13 H4 SING N N 21 4E4 C13 H5 SING N N 22 4E4 C16 H6 SING N N 23 4E4 C16 H7 SING N N 24 4E4 C15 H8 SING N N 25 4E4 C15 H9 SING N N 26 4E4 C15 H10 SING N N 27 4E4 C2 H11 SING N N 28 4E4 C7 H12 SING N N 29 4E4 C7 H13 SING N N 30 4E4 C7 H14 SING N N 31 4E4 C6 H15 SING N N 32 4E4 C3 H16 SING N N 33 4E4 C14 H17 SING N N 34 4E4 C14 H18 SING N N 35 4E4 O17 H19 SING N N 36 4E4 N8 H20 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 4E4 SMILES ACDLabs 12.01 "C(C)C(CO)(C(=O)Nc1cnc(C)cc1)CC" 4E4 InChI InChI 1.03 "InChI=1S/C13H20N2O2/c1-4-13(5-2,9-16)12(17)15-11-7-6-10(3)14-8-11/h6-8,16H,4-5,9H2,1-3H3,(H,15,17)" 4E4 InChIKey InChI 1.03 FUZYSBUZNYZZBN-UHFFFAOYSA-N 4E4 SMILES_CANONICAL CACTVS 3.385 "CCC(CC)(CO)C(=O)Nc1ccc(C)nc1" 4E4 SMILES CACTVS 3.385 "CCC(CC)(CO)C(=O)Nc1ccc(C)nc1" 4E4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(CC)(CO)C(=O)Nc1ccc(nc1)C" 4E4 SMILES "OpenEye OEToolkits" 1.9.2 "CCC(CC)(CO)C(=O)Nc1ccc(nc1)C" # 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 4E4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-3-yl)butanamide" 4E4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-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 4E4 "Create component" 2015-03-06 EBI 4E4 "Initial release" 2016-06-29 RCSB #