data_057 # _chem_comp.id 057 _chem_comp.name "N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 362.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 057 _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 3FQH _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 057 O21 O21 O 0 1 N N N -1.371 19.574 50.496 2.310 -1.540 0.081 O21 057 1 057 C20 C20 C 0 1 N N N -2.474 19.323 50.979 2.694 -0.387 0.045 C20 057 2 057 N22 N22 N 0 1 N N N -3.633 19.697 50.428 4.014 -0.117 0.036 N22 057 3 057 C23 C23 C 0 1 N N N -3.876 20.449 49.206 4.987 -1.212 0.069 C23 057 4 057 C26 C26 C 0 1 N N N -3.074 21.750 49.133 4.787 -2.034 1.344 C26 057 5 057 C27 C27 C 0 1 N N N -3.510 19.586 47.993 4.785 -2.110 -1.153 C27 057 6 057 C24 C24 C 0 1 N N N -5.385 20.725 49.207 6.404 -0.636 0.050 C24 057 7 057 O25 O25 O 0 1 N N N -5.749 21.910 48.477 7.353 -1.704 0.082 O25 057 8 057 C15 C15 C 0 1 Y N N -2.586 18.532 52.260 1.714 0.716 0.007 C15 057 9 057 C16 C16 C 0 1 Y N N -1.450 18.252 53.039 2.157 2.045 -0.034 C16 057 10 057 C18 C18 C 0 1 Y N N -1.578 17.507 54.211 1.263 3.075 -0.071 C18 057 11 057 C13 C13 C 0 1 Y N N -2.834 17.045 54.619 -0.106 2.816 -0.068 C13 057 12 057 N11 N11 N 0 1 Y N N -3.234 16.320 55.689 -1.215 3.629 -0.098 N11 057 13 057 C19 C19 C 0 1 N N N -2.323 15.826 56.756 -1.179 5.092 -0.145 C19 057 14 057 C12 C12 C 0 1 Y N N -4.570 16.105 55.645 -2.354 2.877 -0.078 C12 057 15 057 C17 C17 C 0 1 Y N N -3.847 18.067 52.657 0.350 0.436 0.005 C17 057 16 057 C14 C14 C 0 1 Y N N -3.954 17.329 53.832 -0.562 1.485 -0.027 C14 057 17 057 C10 C10 C 0 1 Y N N -5.017 16.741 54.501 -2.034 1.559 -0.035 C10 057 18 057 C9 C9 C 0 1 Y N N -6.364 16.733 54.091 -2.975 0.421 -0.002 C9 057 19 057 N5 N5 N 0 1 Y N N -7.213 15.765 54.501 -2.815 -0.762 -0.686 N5 057 20 057 C8 C8 C 0 1 Y N N -6.913 17.683 53.245 -4.129 0.380 0.712 C8 057 21 057 C7 C7 C 0 1 Y N N -8.249 17.169 53.184 -4.740 -0.921 0.453 C7 057 22 057 C3 C3 C 0 1 Y N N -9.340 17.693 52.469 -5.912 -1.549 0.886 C3 057 23 057 C2 C2 C 0 1 Y N N -10.566 17.034 52.541 -6.176 -2.823 0.420 C2 057 24 057 C6 C6 C 0 1 Y N N -8.412 16.015 53.948 -3.876 -1.600 -0.430 C6 057 25 057 N4 N4 N 0 1 Y N N -9.619 15.387 53.997 -4.182 -2.823 -0.840 N4 057 26 057 C1 C1 C 0 1 Y N N -10.682 15.874 53.319 -5.284 -3.429 -0.450 C1 057 27 057 HN22 HN22 H 0 0 N N N -4.453 19.419 50.929 4.321 0.803 0.008 HN22 057 28 057 H26 H26 H 0 1 N N N -2.882 22.120 50.151 3.777 -2.444 1.357 H26 057 29 057 H26A H26A H 0 0 N N N -2.117 21.563 48.624 5.510 -2.849 1.368 H26A 057 30 057 H26B H26B H 0 0 N N N -3.647 22.503 48.572 4.931 -1.394 2.215 H26B 057 31 057 H27 H27 H 0 1 N N N -3.422 20.224 47.101 4.927 -1.524 -2.062 H27 057 32 057 H27A H27A H 0 0 N N N -2.550 19.081 48.178 5.508 -2.925 -1.129 H27A 057 33 057 H27B H27B H 0 0 N N N -4.295 18.833 47.829 3.775 -2.520 -1.140 H27B 057 34 057 H24 H24 H 0 1 N N N -5.891 19.866 48.742 6.547 -0.051 -0.858 H24 057 35 057 H24A H24A H 0 0 N N N -5.689 20.879 50.253 6.548 0.004 0.921 H24A 057 36 057 HO25 HO25 H 0 0 N N N -5.829 22.641 49.079 8.274 -1.413 0.072 HO25 057 37 057 H16 H16 H 0 1 N N N -0.480 18.613 52.731 3.216 2.257 -0.037 H16 057 38 057 H18 H18 H 0 1 N N N -0.704 17.286 54.806 1.618 4.094 -0.102 H18 057 39 057 H19 H19 H 0 1 N N N -1.310 15.704 56.346 -1.166 5.423 -1.183 H19 057 40 057 H19A H19A H 0 0 N N N -2.299 16.551 57.582 -2.061 5.494 0.353 H19A 057 41 057 H19B H19B H 0 0 N N N -2.687 14.857 57.129 -0.282 5.450 0.362 H19B 057 42 057 H12 H12 H 0 1 N N N -5.164 15.551 56.357 -3.360 3.272 -0.095 H12 057 43 057 H17 H17 H 0 1 N N N -4.722 18.278 52.060 0.004 -0.586 0.032 H17 057 44 057 HN5 HN5 H 0 1 N N N -6.990 15.001 55.106 -2.065 -0.975 -1.264 HN5 057 45 057 H8 H8 H 0 1 N N N -6.469 18.548 52.775 -4.519 1.160 1.350 H8 057 46 057 H3 H3 H 0 1 N N N -9.230 18.589 51.876 -6.590 -1.054 1.565 H3 057 47 057 H2 H2 H 0 1 N N N -11.421 17.414 52.001 -7.071 -3.343 0.731 H2 057 48 057 H1 H1 H 0 1 N N N -11.632 15.363 53.377 -5.494 -4.425 -0.812 H1 057 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 057 O21 C20 DOUB N N 1 057 C20 N22 SING N N 2 057 C20 C15 SING N N 3 057 N22 C23 SING N N 4 057 C23 C26 SING N N 5 057 C23 C27 SING N N 6 057 C23 C24 SING N N 7 057 C24 O25 SING N N 8 057 C15 C16 DOUB Y N 9 057 C15 C17 SING Y N 10 057 C16 C18 SING Y N 11 057 C18 C13 DOUB Y N 12 057 C13 N11 SING Y N 13 057 C13 C14 SING Y N 14 057 N11 C19 SING N N 15 057 N11 C12 SING Y N 16 057 C12 C10 DOUB Y N 17 057 C17 C14 DOUB Y N 18 057 C14 C10 SING Y N 19 057 C10 C9 SING Y N 20 057 C9 N5 SING Y N 21 057 C9 C8 DOUB Y N 22 057 N5 C6 SING Y N 23 057 C8 C7 SING Y N 24 057 C7 C3 DOUB Y N 25 057 C7 C6 SING Y N 26 057 C3 C2 SING Y N 27 057 C2 C1 DOUB Y N 28 057 C6 N4 DOUB Y N 29 057 N4 C1 SING Y N 30 057 N22 HN22 SING N N 31 057 C26 H26 SING N N 32 057 C26 H26A SING N N 33 057 C26 H26B SING N N 34 057 C27 H27 SING N N 35 057 C27 H27A SING N N 36 057 C27 H27B SING N N 37 057 C24 H24 SING N N 38 057 C24 H24A SING N N 39 057 O25 HO25 SING N N 40 057 C16 H16 SING N N 41 057 C18 H18 SING N N 42 057 C19 H19 SING N N 43 057 C19 H19A SING N N 44 057 C19 H19B SING N N 45 057 C12 H12 SING N N 46 057 C17 H17 SING N N 47 057 N5 HN5 SING N N 48 057 C8 H8 SING N N 49 057 C3 H3 SING N N 50 057 C2 H2 SING N N 51 057 C1 H1 SING N N 52 # 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 057 SMILES ACDLabs 10.04 "O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO" 057 SMILES_CANONICAL CACTVS 3.341 "Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO" 057 SMILES CACTVS 3.341 "Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO" 057 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3" 057 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3" 057 InChI InChI 1.03 "InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)" 057 InChIKey InChI 1.03 XZRYCTLOGNCQDG-UHFFFAOYSA-N # 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 057 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide" 057 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(1-hydroxy-2-methyl-propan-2-yl)-1-methyl-3-(1H-pyrrolo[5,4-b]pyridin-2-yl)indole-5-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 057 "Create component" 2009-01-09 RCSB 057 "Modify aromatic_flag" 2011-06-04 RCSB 057 "Modify descriptor" 2011-06-04 RCSB #