data_L26 # _chem_comp.id L26 _chem_comp.name "4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-05 _chem_comp.pdbx_modified_date 2016-01-15 _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 343.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L26 _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 5D24 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 L26 C15 C1 C 0 1 Y N N 5.334 7.024 -3.125 3.442 -0.651 -0.010 C15 L26 1 L26 C14 C2 C 0 1 Y N N 4.988 8.289 -2.639 4.005 -1.814 0.497 C14 L26 2 L26 C12 C3 C 0 1 Y N N 7.047 8.281 -1.346 1.844 -2.847 0.544 C12 L26 3 L26 C4 C4 C 0 1 Y N N 12.695 5.067 -0.198 -4.355 0.253 -0.178 C4 L26 4 L26 C3 C5 C 0 1 Y N N 11.747 5.996 0.275 -3.021 0.661 0.062 C3 L26 5 L26 C11 C6 C 0 1 Y N N 7.357 7.006 -1.833 1.276 -1.685 0.037 C11 L26 6 L26 C16 C7 C 0 1 Y N N 6.511 6.401 -2.728 2.077 -0.586 -0.240 C16 L26 7 L26 C13 C8 C 0 1 Y N N 5.858 8.922 -1.756 3.206 -2.908 0.772 C13 L26 8 L26 C7 C9 C 0 1 Y N N 10.514 5.621 -0.447 -2.230 -0.433 -0.124 C7 L26 9 L26 C5 C10 C 0 1 Y N N 12.029 4.198 -1.214 -4.314 -1.095 -0.499 C5 L26 10 L26 C27 C11 C 0 1 N N N 14.145 4.966 0.134 -5.553 1.094 -0.096 C27 L26 11 L26 C8 C12 C 0 1 N N N 9.205 6.324 -0.358 -0.770 -0.472 0.020 C8 L26 12 L26 C26 C13 C 0 1 N N N 12.609 3.042 -2.003 -5.503 -1.960 -0.829 C26 L26 13 L26 C29 C14 C 0 1 N N N 14.813 6.233 0.597 -6.065 1.798 -1.327 C29 L26 14 L26 C2 C15 C 0 1 N N N 11.844 7.108 1.317 -2.562 2.043 0.450 C2 L26 15 L26 N6 N1 N 0 1 Y N N 10.741 4.589 -1.306 -3.035 -1.497 -0.470 N6 L26 16 L26 N10 N2 N 0 1 N N N 8.531 6.266 -1.566 -0.102 -1.623 -0.194 N10 L26 17 L26 O28 O1 O 0 1 N N N 14.790 3.950 -0.075 -6.132 1.224 0.962 O28 L26 18 L26 O9 O2 O 0 1 N N N 8.780 6.927 0.619 -0.162 0.535 0.332 O9 L26 19 L26 O1 O3 O 0 1 N N N 4.532 6.332 -3.987 4.229 0.425 -0.275 O1 L26 20 L26 C6 C16 C 0 1 N N N 11.888 6.384 2.653 -2.553 2.169 1.975 C6 L26 21 L26 C9 C17 C 0 1 N N N 3.164 6.697 -4.131 5.627 0.287 -0.014 C9 L26 22 L26 C10 C18 C 0 1 N N N 2.491 5.609 -4.920 6.333 1.571 -0.365 C10 L26 23 L26 O11 O4 O 0 1 N N N 1.681 5.929 -5.767 5.701 2.512 -0.797 O11 L26 24 L26 N12 N3 N 0 1 N N N 2.821 4.250 -4.650 7.666 1.674 -0.200 N12 L26 25 L26 H1 H1 H 0 1 N N N 4.067 8.764 -2.942 5.069 -1.865 0.676 H1 L26 26 L26 H2 H2 H 0 1 N N N 7.717 8.774 -0.657 1.222 -3.702 0.760 H2 L26 27 L26 H3 H3 H 0 1 N N N 6.763 5.430 -3.128 1.638 0.319 -0.634 H3 L26 28 L26 H4 H4 H 0 1 N N N 5.622 9.908 -1.383 3.646 -3.811 1.167 H4 L26 29 L26 H5 H5 H 0 1 N N N 13.018 3.415 -2.954 -5.687 -1.932 -1.903 H5 L26 30 L26 H6 H6 H 0 1 N N N 13.412 2.567 -1.420 -5.303 -2.986 -0.521 H6 L26 31 L26 H7 H7 H 0 1 N N N 11.819 2.305 -2.208 -6.381 -1.587 -0.301 H7 L26 32 L26 H8 H8 H 0 1 N N N 15.895 6.063 0.696 -5.372 1.636 -2.153 H8 L26 33 L26 H9 H9 H 0 1 N N N 14.633 7.032 -0.138 -7.045 1.400 -1.592 H9 L26 34 L26 H10 H10 H 0 1 N N N 14.398 6.531 1.571 -6.148 2.866 -1.127 H10 L26 35 L26 H11 H11 H 0 1 N N N 12.758 7.701 1.167 -1.557 2.213 0.065 H11 L26 36 L26 H12 H12 H 0 1 N N N 10.966 7.768 1.262 -3.243 2.783 0.028 H12 L26 37 L26 H13 H13 H 0 1 N N N 10.057 4.183 -1.912 -2.725 -2.397 -0.658 H13 L26 38 L26 H14 H14 H 0 1 N N N 8.892 5.672 -2.284 -0.577 -2.408 -0.507 H14 L26 39 L26 H15 H15 H 0 1 N N N 11.959 7.120 3.467 -1.873 1.429 2.396 H15 L26 40 L26 H16 H16 H 0 1 N N N 10.972 5.787 2.777 -2.221 3.168 2.255 H16 L26 41 L26 H17 H17 H 0 1 N N N 12.765 5.720 2.682 -3.559 1.998 2.359 H17 L26 42 L26 H18 H18 H 0 1 N N N 3.084 7.654 -4.667 5.779 0.066 1.043 H18 L26 43 L26 H19 H19 H 0 1 N N N 2.693 6.790 -3.141 6.030 -0.527 -0.617 H19 L26 44 L26 H20 H20 H 0 1 N N N 2.380 3.516 -5.167 8.172 0.921 0.145 H20 L26 45 L26 H21 H21 H 0 1 N N N 3.494 4.030 -3.944 8.121 2.500 -0.426 H21 L26 46 # 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 L26 O11 C10 DOUB N N 1 L26 C10 N12 SING N N 2 L26 C10 C9 SING N N 3 L26 C9 O1 SING N N 4 L26 O1 C15 SING N N 5 L26 C15 C16 DOUB Y N 6 L26 C15 C14 SING Y N 7 L26 C16 C11 SING Y N 8 L26 C14 C13 DOUB Y N 9 L26 C26 C5 SING N N 10 L26 C11 N10 SING N N 11 L26 C11 C12 DOUB Y N 12 L26 C13 C12 SING Y N 13 L26 N10 C8 SING N N 14 L26 N6 C5 SING Y N 15 L26 N6 C7 SING Y N 16 L26 C5 C4 DOUB Y N 17 L26 C7 C8 SING N N 18 L26 C7 C3 DOUB Y N 19 L26 C8 O9 DOUB N N 20 L26 C4 C27 SING N N 21 L26 C4 C3 SING Y N 22 L26 O28 C27 DOUB N N 23 L26 C27 C29 SING N N 24 L26 C3 C2 SING N N 25 L26 C2 C6 SING N N 26 L26 C14 H1 SING N N 27 L26 C12 H2 SING N N 28 L26 C16 H3 SING N N 29 L26 C13 H4 SING N N 30 L26 C26 H5 SING N N 31 L26 C26 H6 SING N N 32 L26 C26 H7 SING N N 33 L26 C29 H8 SING N N 34 L26 C29 H9 SING N N 35 L26 C29 H10 SING N N 36 L26 C2 H11 SING N N 37 L26 C2 H12 SING N N 38 L26 N6 H13 SING N N 39 L26 N10 H14 SING N N 40 L26 C6 H15 SING N N 41 L26 C6 H16 SING N N 42 L26 C6 H17 SING N N 43 L26 C9 H18 SING N N 44 L26 C9 H19 SING N N 45 L26 N12 H20 SING N N 46 L26 N12 H21 SING N N 47 # 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 L26 SMILES ACDLabs 12.01 "c1(cc(ccc1)NC(c2c(c(C(C)=O)c(C)n2)CC)=O)OCC(N)=O" L26 InChI InChI 1.03 "InChI=1S/C18H21N3O4/c1-4-14-16(11(3)22)10(2)20-17(14)18(24)21-12-6-5-7-13(8-12)25-9-15(19)23/h5-8,20H,4,9H2,1-3H3,(H2,19,23)(H,21,24)" L26 InChIKey InChI 1.03 CSXFLOZZMPSMKL-UHFFFAOYSA-N L26 SMILES_CANONICAL CACTVS 3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(OCC(N)=O)c2" L26 SMILES CACTVS 3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(OCC(N)=O)c2" L26 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1c(c([nH]c1C(=O)Nc2cccc(c2)OCC(=O)N)C)C(=O)C" L26 SMILES "OpenEye OEToolkits" 1.9.2 "CCc1c(c([nH]c1C(=O)Nc2cccc(c2)OCC(=O)N)C)C(=O)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 L26 "SYSTEMATIC NAME" ACDLabs 12.01 "4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide" L26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]-4-ethanoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L26 "Create component" 2015-08-05 EBI L26 "Initial release" 2016-01-20 RCSB #