data_56Y # _chem_comp.id 56Y _chem_comp.name "4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-06 _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 341.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56Y _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 5D3T _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 56Y C1 C1 C 0 1 N N N 11.304 6.021 2.518 -3.502 -1.585 -2.322 C1 56Y 1 56Y C2 C2 C 0 1 N N N 11.219 6.665 1.142 -3.176 -1.696 -0.832 C2 56Y 2 56Y C3 C3 C 0 1 Y N N 11.130 5.578 0.091 -2.748 -0.349 -0.309 C3 56Y 3 56Y C4 C4 C 0 1 Y N N 12.102 4.711 -0.396 -3.591 0.648 0.239 C4 56Y 4 56Y C5 C5 C 0 1 Y N N 11.503 3.807 -1.393 -2.779 1.716 0.589 C5 56Y 5 56Y C6 C6 C 0 1 Y N N 6.211 7.910 -1.827 2.690 -1.398 0.210 C6 56Y 6 56Y C11 C7 C 0 1 N N N 6.439 6.432 -1.621 1.534 -2.162 -0.383 C11 56Y 7 56Y C14 C8 C 0 1 Y N N 6.295 8.813 -0.765 3.186 -1.751 1.452 C14 56Y 8 56Y C15 C9 C 0 1 N N N 5.433 10.199 -4.754 4.937 1.476 -0.684 C15 56Y 9 56Y C26 C10 C 0 1 N N N 12.176 2.729 -2.198 -3.241 3.008 1.212 C26 56Y 10 56Y C27 C11 C 0 1 N N N 13.539 4.640 -0.068 -5.045 0.567 0.404 C27 56Y 11 56Y C29 C12 C 0 1 N N N 14.200 5.912 0.399 -5.629 -0.090 1.628 C29 56Y 12 56Y C7 C13 C 0 1 Y N N 9.904 5.151 -0.640 -1.476 0.138 -0.268 C7 56Y 13 56Y C8 C14 C 0 1 N N N 8.559 5.818 -0.482 -0.272 -0.564 -0.731 C8 56Y 14 56Y N6 N1 N 0 1 Y N N 10.199 4.135 -1.482 -1.512 1.403 0.279 N6 56Y 15 56Y N10 N2 N 0 1 N N N 7.883 6.145 -1.608 0.274 -1.536 0.026 N10 56Y 16 56Y O28 O1 O 0 1 N N N 14.132 3.585 -0.227 -5.779 1.028 -0.445 O28 56Y 17 56Y O9 O2 O 0 1 N N N 8.094 6.056 0.615 0.232 -0.268 -1.798 O9 56Y 18 56Y C9 C15 C 0 1 Y N N 5.930 8.374 -3.099 3.255 -0.352 -0.490 C9 56Y 19 56Y C10 C16 C 0 1 Y N N 5.718 9.726 -3.346 4.326 0.354 0.061 C10 56Y 20 56Y C12 C17 C 0 1 Y N N 5.812 10.628 -2.288 4.818 -0.004 1.317 C12 56Y 21 56Y C13 C18 C 0 1 Y N N 6.097 10.169 -1.002 4.247 -1.055 2.004 C13 56Y 22 56Y O16 O3 O 0 1 N N N 4.804 11.236 -4.991 4.507 1.785 -1.778 O16 56Y 23 56Y N17 N3 N 0 1 N N N 5.936 9.428 -5.827 5.971 2.155 -0.149 N17 56Y 24 56Y C16 C19 C 0 1 N N N 8.523 6.263 -2.922 -0.392 -1.967 1.258 C16 56Y 25 56Y H1 H1 H 0 1 N N N 11.369 6.805 3.287 -3.812 -2.559 -2.701 H1 56Y 26 56Y H2 H2 H 0 1 N N N 10.406 5.410 2.693 -4.310 -0.867 -2.464 H2 56Y 27 56Y H3 H3 H 0 1 N N N 12.198 5.382 2.569 -2.618 -1.249 -2.864 H3 56Y 28 56Y H4 H4 H 0 1 N N N 12.117 7.276 0.965 -4.060 -2.032 -0.290 H4 56Y 29 56Y H5 H5 H 0 1 N N N 10.325 7.303 1.089 -2.368 -2.414 -0.690 H5 56Y 30 56Y H6 H6 H 0 1 N N N 5.997 6.125 -0.661 1.610 -2.149 -1.471 H6 56Y 31 56Y H7 H7 H 0 1 N N N 5.963 5.872 -2.439 1.560 -3.192 -0.029 H7 56Y 32 56Y H8 H8 H 0 1 N N N 6.512 8.461 0.233 2.742 -2.573 1.994 H8 56Y 33 56Y H9 H9 H 0 1 N N N 12.557 3.156 -3.138 -3.140 2.945 2.296 H9 56Y 34 56Y H10 H10 H 0 1 N N N 13.013 2.309 -1.621 -2.632 3.830 0.837 H10 56Y 35 56Y H11 H11 H 0 1 N N N 11.451 1.933 -2.424 -4.286 3.182 0.954 H11 56Y 36 56Y H12 H12 H 0 1 N N N 15.272 5.729 0.565 -4.826 -0.362 2.313 H12 56Y 37 56Y H13 H13 H 0 1 N N N 14.076 6.692 -0.367 -6.309 0.603 2.123 H13 56Y 38 56Y H14 H14 H 0 1 N N N 13.734 6.243 1.339 -6.175 -0.987 1.334 H14 56Y 39 56Y H15 H15 H 0 1 N N N 9.540 3.688 -2.087 -0.742 1.975 0.420 H15 56Y 40 56Y H16 H16 H 0 1 N N N 5.874 7.672 -3.918 2.871 -0.080 -1.462 H16 56Y 41 56Y H17 H17 H 0 1 N N N 5.664 11.683 -2.464 5.646 0.538 1.748 H17 56Y 42 56Y H18 H18 H 0 1 N N N 6.164 10.872 -0.185 4.626 -1.333 2.976 H18 56Y 43 56Y H19 H19 H 0 1 N N N 5.782 9.723 -6.770 6.314 1.909 0.724 H19 56Y 44 56Y H20 H20 H 0 1 N N N 6.446 8.588 -5.643 6.372 2.891 -0.638 H20 56Y 45 56Y H21 H21 H 0 1 N N N 9.595 6.035 -2.830 -0.103 -1.308 2.076 H21 56Y 46 56Y H22 H22 H 0 1 N N N 8.056 5.555 -3.622 -1.472 -1.924 1.121 H22 56Y 47 56Y H23 H23 H 0 1 N N N 8.398 7.288 -3.300 -0.095 -2.989 1.492 H23 56Y 48 # 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 56Y N17 C15 SING N N 1 56Y O16 C15 DOUB N N 2 56Y C15 C10 SING N N 3 56Y C10 C9 DOUB Y N 4 56Y C10 C12 SING Y N 5 56Y C9 C6 SING Y N 6 56Y C16 N10 SING N N 7 56Y C12 C13 DOUB Y N 8 56Y C26 C5 SING N N 9 56Y C6 C11 SING N N 10 56Y C6 C14 DOUB Y N 11 56Y C11 N10 SING N N 12 56Y N10 C8 SING N N 13 56Y N6 C5 SING Y N 14 56Y N6 C7 SING Y N 15 56Y C5 C4 DOUB Y N 16 56Y C13 C14 SING Y N 17 56Y C7 C8 SING N N 18 56Y C7 C3 DOUB Y N 19 56Y C8 O9 DOUB N N 20 56Y C4 C27 SING N N 21 56Y C4 C3 SING Y N 22 56Y O28 C27 DOUB N N 23 56Y C27 C29 SING N N 24 56Y C3 C2 SING N N 25 56Y C2 C1 SING N N 26 56Y C1 H1 SING N N 27 56Y C1 H2 SING N N 28 56Y C1 H3 SING N N 29 56Y C2 H4 SING N N 30 56Y C2 H5 SING N N 31 56Y C11 H6 SING N N 32 56Y C11 H7 SING N N 33 56Y C14 H8 SING N N 34 56Y C26 H9 SING N N 35 56Y C26 H10 SING N N 36 56Y C26 H11 SING N N 37 56Y C29 H12 SING N N 38 56Y C29 H13 SING N N 39 56Y C29 H14 SING N N 40 56Y N6 H15 SING N N 41 56Y C9 H16 SING N N 42 56Y C12 H17 SING N N 43 56Y C13 H18 SING N N 44 56Y N17 H19 SING N N 45 56Y N17 H20 SING N N 46 56Y C16 H21 SING N N 47 56Y C16 H22 SING N N 48 56Y C16 H23 SING N N 49 # 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 56Y SMILES ACDLabs 12.01 "CCc1c(C(C)=O)c(C)nc1C(=O)N(Cc2cccc(C(=O)N)c2)C" 56Y InChI InChI 1.03 "InChI=1S/C19H23N3O3/c1-5-15-16(12(3)23)11(2)21-17(15)19(25)22(4)10-13-7-6-8-14(9-13)18(20)24/h6-9,21H,5,10H2,1-4H3,(H2,20,24)" 56Y InChIKey InChI 1.03 FETDKYPMSNKFSJ-UHFFFAOYSA-N 56Y SMILES_CANONICAL CACTVS 3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc2cccc(c2)C(N)=O" 56Y SMILES CACTVS 3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc2cccc(c2)C(N)=O" 56Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1c(c([nH]c1C(=O)N(C)Cc2cccc(c2)C(=O)N)C)C(=O)C" 56Y SMILES "OpenEye OEToolkits" 1.9.2 "CCc1c(c([nH]c1C(=O)N(C)Cc2cccc(c2)C(=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 56Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide" 56Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(3-aminocarbonylphenyl)methyl]-4-ethanoyl-3-ethyl-N,5-dimethyl-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 56Y "Create component" 2015-08-06 EBI 56Y "Initial release" 2016-01-20 RCSB #