data_L40 # _chem_comp.id L40 _chem_comp.name "4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 N3 O4 S" _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 377.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L40 _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 5D3N _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 L40 C15 C1 C 0 1 Y N N -5.920 9.710 -1.497 3.466 -2.659 -0.504 C15 L40 1 L40 C14 C2 C 0 1 Y N N -5.359 10.201 -0.323 4.149 -1.493 -0.208 C14 L40 2 L40 C12 C3 C 0 1 Y N N -6.894 8.835 0.959 2.078 -0.393 0.276 C12 L40 3 L40 C4 C4 C 0 1 Y N N -12.441 5.673 0.555 -4.326 0.120 0.076 C4 L40 4 L40 C3 C5 C 0 1 Y N N -11.445 6.585 0.216 -3.023 0.544 -0.279 C3 L40 5 L40 C11 C6 C 0 1 Y N N -7.489 8.335 -0.212 1.389 -1.561 -0.021 C11 L40 6 L40 C16 C7 C 0 1 Y N N -6.988 8.788 -1.457 2.088 -2.696 -0.411 C16 L40 7 L40 C13 C8 C 0 1 Y N N -5.855 9.763 0.915 3.456 -0.362 0.181 C13 L40 8 L40 C7 C9 C 0 1 Y N N -10.248 6.077 0.943 -2.181 -0.494 -0.014 C7 L40 9 L40 C5 C10 C 0 1 Y N N -11.886 4.680 1.480 -4.215 -1.178 0.548 C5 L40 10 L40 C27 C11 C 0 1 N N N -13.865 5.670 0.157 -5.558 0.908 -0.029 C27 L40 11 L40 C8 C12 C 0 1 N N N -8.910 6.743 0.913 -0.729 -0.499 -0.231 C8 L40 12 L40 C26 C13 C 0 1 N N N -12.566 3.515 2.134 -5.350 -2.038 1.041 C26 L40 13 L40 C29 C14 C 0 1 N N N -14.489 7.013 0.013 -6.319 0.945 -1.329 C29 L40 14 L40 C1 C15 C 0 1 N N N -11.535 7.190 -2.128 -2.309 2.846 0.303 C1 L40 15 L40 C2 C16 C 0 1 N N N -11.519 7.782 -0.725 -2.639 1.888 -0.843 C2 L40 16 L40 C22 C17 C 0 1 N N N -4.472 7.985 3.372 3.258 2.508 -1.502 C22 L40 17 L40 N6 N1 N 0 1 Y N N -10.594 4.996 1.655 -2.924 -1.539 0.491 N6 L40 18 L40 N10 N2 N 0 1 N N N -8.466 7.365 -0.171 -0.006 -1.595 0.073 N10 L40 19 L40 N21 N3 N 0 1 N N N -4.099 9.290 2.850 4.461 1.984 -0.850 N21 L40 20 L40 O28 O1 O 0 1 N N N -14.499 4.646 0.034 -5.966 1.528 0.930 O28 L40 21 L40 O9 O2 O 0 1 N N N -8.313 6.796 1.966 -0.178 0.487 -0.684 O9 L40 22 L40 O19 O3 O 0 1 N N N -4.590 11.584 1.971 3.489 1.877 1.416 O19 L40 23 L40 O20 O4 O 0 1 N N N -6.245 10.558 3.243 5.651 0.729 0.910 O20 L40 24 L40 C17 C18 C 0 1 N N N -7.527 8.334 -2.792 1.345 -3.966 -0.734 C17 L40 25 L40 S18 S1 S 0 1 N N N -5.215 10.320 2.274 4.331 1.120 0.557 S18 L40 26 L40 H1 H1 H 0 1 N N N -5.534 10.038 -2.451 4.009 -3.540 -0.812 H1 L40 27 L40 H2 H2 H 0 1 N N N -4.548 10.913 -0.363 5.226 -1.467 -0.282 H2 L40 28 L40 H3 H3 H 0 1 N N N -7.251 8.491 1.918 1.538 0.492 0.580 H3 L40 29 L40 H4 H4 H 0 1 N N N -12.475 2.628 1.490 -5.708 -2.669 0.228 H4 L40 30 L40 H5 H5 H 0 1 N N N -12.093 3.313 3.106 -5.001 -2.666 1.861 H5 L40 31 L40 H6 H6 H 0 1 N N N -13.630 3.750 2.286 -6.162 -1.401 1.392 H6 L40 32 L40 H7 H7 H 0 1 N N N -15.560 6.898 -0.211 -5.760 0.406 -2.094 H7 L40 33 L40 H8 H8 H 0 1 N N N -14.368 7.576 0.951 -7.294 0.477 -1.194 H8 L40 34 L40 H9 H9 H 0 1 N N N -14.000 7.558 -0.807 -6.454 1.981 -1.641 H9 L40 35 L40 H10 H10 H 0 1 N N N -11.588 8.002 -2.868 -2.032 3.819 -0.105 H10 L40 36 L40 H11 H11 H 0 1 N N N -10.617 6.606 -2.290 -3.182 2.958 0.946 H11 L40 37 L40 H12 H12 H 0 1 N N N -12.411 6.535 -2.239 -1.479 2.446 0.884 H12 L40 38 L40 H13 H13 H 0 1 N N N -10.642 8.432 -0.591 -1.766 1.776 -1.486 H13 L40 39 L40 H14 H14 H 0 1 N N N -12.436 8.361 -0.541 -3.470 2.288 -1.424 H14 L40 40 L40 H15 H15 H 0 1 N N N -3.570 7.452 3.708 2.595 1.682 -1.759 H15 L40 41 L40 H16 H16 H 0 1 N N N -5.160 8.113 4.221 2.744 3.188 -0.822 H16 L40 42 L40 H17 H17 H 0 1 N N N -4.969 7.403 2.582 3.540 3.044 -2.408 H17 L40 43 L40 H18 H18 H 0 1 N N N -9.966 4.487 2.244 -2.570 -2.401 0.761 H18 L40 44 L40 H19 H19 H 0 1 N N N -8.881 7.105 -1.043 -0.453 -2.408 0.358 H19 L40 45 L40 H20 H20 H 0 1 N N N -3.456 9.122 2.102 5.333 2.142 -1.244 H20 L40 46 L40 H21 H21 H 0 1 N N N -6.979 7.440 -3.125 1.239 -4.565 0.170 H21 L40 47 L40 H22 H22 H 0 1 N N N -8.596 8.093 -2.693 0.357 -3.720 -1.124 H22 L40 48 L40 H23 H23 H 0 1 N N N -7.400 9.138 -3.531 1.900 -4.532 -1.482 H23 L40 49 # 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 L40 C17 C16 SING N N 1 L40 C1 C2 SING N N 2 L40 C15 C16 DOUB Y N 3 L40 C15 C14 SING Y N 4 L40 C16 C11 SING Y N 5 L40 C2 C3 SING N N 6 L40 C14 C13 DOUB Y N 7 L40 C11 N10 SING N N 8 L40 C11 C12 DOUB Y N 9 L40 N10 C8 SING N N 10 L40 C29 C27 SING N N 11 L40 O28 C27 DOUB N N 12 L40 C27 C4 SING N N 13 L40 C3 C4 SING Y N 14 L40 C3 C7 DOUB Y N 15 L40 C4 C5 DOUB Y N 16 L40 C8 C7 SING N N 17 L40 C8 O9 DOUB N N 18 L40 C13 C12 SING Y N 19 L40 C13 S18 SING N N 20 L40 C7 N6 SING Y N 21 L40 C5 N6 SING Y N 22 L40 C5 C26 SING N N 23 L40 O19 S18 DOUB N N 24 L40 S18 N21 SING N N 25 L40 S18 O20 DOUB N N 26 L40 N21 C22 SING N N 27 L40 C15 H1 SING N N 28 L40 C14 H2 SING N N 29 L40 C12 H3 SING N N 30 L40 C26 H4 SING N N 31 L40 C26 H5 SING N N 32 L40 C26 H6 SING N N 33 L40 C29 H7 SING N N 34 L40 C29 H8 SING N N 35 L40 C29 H9 SING N N 36 L40 C1 H10 SING N N 37 L40 C1 H11 SING N N 38 L40 C1 H12 SING N N 39 L40 C2 H13 SING N N 40 L40 C2 H14 SING N N 41 L40 C22 H15 SING N N 42 L40 C22 H16 SING N N 43 L40 C22 H17 SING N N 44 L40 N6 H18 SING N N 45 L40 N10 H19 SING N N 46 L40 N21 H20 SING N N 47 L40 C17 H21 SING N N 48 L40 C17 H22 SING N N 49 L40 C17 H23 SING N N 50 # 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 L40 SMILES ACDLabs 12.01 "c1c(c(cc(c1)S(NC)(=O)=O)NC(c2c(c(c(n2)C)C(C)=O)CC)=O)C" L40 InChI InChI 1.03 "InChI=1S/C18H23N3O4S/c1-6-14-16(12(4)22)11(3)20-17(14)18(23)21-15-9-13(8-7-10(15)2)26(24,25)19-5/h7-9,19-20H,6H2,1-5H3,(H,21,23)" L40 InChIKey InChI 1.03 KAKRVIDRGACTEX-UHFFFAOYSA-N L40 SMILES_CANONICAL CACTVS 3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC" L40 SMILES CACTVS 3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC" L40 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)C)C(=O)C" L40 SMILES "OpenEye OEToolkits" 1.9.2 "CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)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 L40 "SYSTEMATIC NAME" ACDLabs 12.01 "4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide" L40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-ethanoyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-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 L40 "Create component" 2015-08-06 EBI L40 "Initial release" 2016-01-20 RCSB #