data_63E # _chem_comp.id 63E _chem_comp.name "4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-19 _chem_comp.pdbx_modified_date 2016-06-03 _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 267.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63E _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 5HO8 _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 63E C1 C1 C 0 1 Y N N 38.077 15.461 2.574 -4.548 1.400 -0.436 C1 63E 1 63E C2 C2 C 0 1 Y N N 37.843 14.094 2.681 -5.401 0.308 -0.439 C2 63E 2 63E C8 C3 C 0 1 Y N N 42.110 13.949 4.159 -1.625 -2.054 0.256 C8 63E 3 63E C9 C4 C 0 1 Y N N 41.692 15.213 3.866 -1.420 -0.716 0.154 C9 63E 4 63E C10 C5 C 0 1 Y N N 42.535 16.434 3.968 -0.124 -0.010 0.248 C10 63E 5 63E C11 C6 C 0 1 Y N N 42.138 17.695 3.456 1.062 -0.724 0.458 C11 63E 6 63E C12 C7 C 0 1 Y N N 43.060 18.752 3.547 2.248 -0.021 0.539 C12 63E 7 63E C14 C8 C 0 1 Y N N 44.617 17.327 4.564 1.094 1.950 0.218 C14 63E 8 63E C19 C9 C 0 1 N N N 42.432 22.491 4.041 5.859 -1.115 -0.113 C19 63E 9 63E C20 C10 C 0 1 N N N 43.296 23.268 5.049 6.848 -0.747 -1.222 C20 63E 10 63E N3 N1 N 0 1 Y N N 38.788 13.270 3.106 -4.953 -0.918 -0.267 N3 63E 11 63E C4 C11 C 0 1 Y N N 39.317 15.972 2.946 -3.192 1.200 -0.248 C4 63E 12 63E C5 C12 C 0 1 Y N N 40.302 15.082 3.392 -2.740 -0.107 -0.068 C5 63E 13 63E C6 C13 C 0 1 Y N N 40.000 13.703 3.457 -3.663 -1.168 -0.083 C6 63E 14 63E N7 N2 N 0 1 Y N N 41.112 13.061 3.935 -2.952 -2.329 0.116 N7 63E 15 63E N13 N3 N 0 1 Y N N 44.263 18.531 4.098 2.230 1.298 0.417 N13 63E 16 63E N15 N4 N 0 1 Y N N 43.777 16.298 4.485 -0.065 1.316 0.128 N15 63E 17 63E N16 N5 N 0 1 N N N 45.886 17.126 5.083 1.120 3.328 0.095 N16 63E 18 63E C17 C14 C 0 1 N N N 42.706 20.155 3.102 3.549 -0.747 0.765 C17 63E 19 63E C18 C15 C 0 1 N N N 42.360 20.986 4.355 4.538 -0.379 -0.343 C18 63E 20 63E H1 H1 H 0 1 N N N 37.304 16.119 2.206 -4.937 2.396 -0.584 H1 63E 21 63E H2 H2 H 0 1 N N N 36.874 13.698 2.413 -6.459 0.466 -0.586 H2 63E 22 63E H3 H3 H 0 1 N N N 43.096 13.692 4.518 -0.852 -2.791 0.422 H3 63E 23 63E H4 H4 H 0 1 N N N 41.164 17.838 3.013 1.049 -1.800 0.555 H4 63E 24 63E H5 H5 H 0 1 N N N 42.861 22.621 3.036 5.682 -2.191 -0.127 H5 63E 25 63E H6 H6 H 0 1 N N N 41.412 22.903 4.060 6.273 -0.827 0.853 H6 63E 26 63E H7 H7 H 0 1 N N N 43.311 24.333 4.775 6.434 -1.035 -2.188 H7 63E 27 63E H8 H8 H 0 1 N N N 42.873 23.154 6.058 7.024 0.329 -1.208 H8 63E 28 63E H9 H9 H 0 1 N N N 44.322 22.872 5.034 7.789 -1.272 -1.058 H9 63E 29 63E H10 H10 H 0 1 N N N 39.515 17.032 2.892 -2.503 2.032 -0.242 H10 63E 30 63E H11 H11 H 0 1 N N N 41.178 12.076 4.096 -3.340 -3.217 0.152 H11 63E 31 63E H12 H12 H 0 1 N N N 46.406 17.979 5.034 1.962 3.805 0.155 H12 63E 32 63E H13 H13 H 0 1 N N N 45.814 16.834 6.037 0.295 3.818 -0.050 H13 63E 33 63E H14 H14 H 0 1 N N N 43.562 20.607 2.580 3.963 -0.459 1.732 H14 63E 34 63E H15 H15 H 0 1 N N N 41.839 20.123 2.425 3.373 -1.822 0.752 H15 63E 35 63E H16 H16 H 0 1 N N N 41.342 20.734 4.687 4.715 0.697 -0.329 H16 63E 36 63E H17 H17 H 0 1 N N N 43.076 20.749 5.156 4.124 -0.666 -1.309 H17 63E 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 63E C1 C2 DOUB Y N 1 63E C1 C4 SING Y N 2 63E C2 N3 SING Y N 3 63E C4 C5 DOUB Y N 4 63E C17 C12 SING N N 5 63E C17 C18 SING N N 6 63E N3 C6 DOUB Y N 7 63E C5 C6 SING Y N 8 63E C5 C9 SING Y N 9 63E C11 C12 DOUB Y N 10 63E C11 C10 SING Y N 11 63E C6 N7 SING Y N 12 63E C12 N13 SING Y N 13 63E C9 C10 SING N N 14 63E C9 C8 DOUB Y N 15 63E N7 C8 SING Y N 16 63E C10 N15 DOUB Y N 17 63E C19 C18 SING N N 18 63E C19 C20 SING N N 19 63E N13 C14 DOUB Y N 20 63E N15 C14 SING Y N 21 63E C14 N16 SING N N 22 63E C1 H1 SING N N 23 63E C2 H2 SING N N 24 63E C8 H3 SING N N 25 63E C11 H4 SING N N 26 63E C19 H5 SING N N 27 63E C19 H6 SING N N 28 63E C20 H7 SING N N 29 63E C20 H8 SING N N 30 63E C20 H9 SING N N 31 63E C4 H10 SING N N 32 63E N7 H11 SING N N 33 63E N16 H12 SING N N 34 63E N16 H13 SING N N 35 63E C17 H14 SING N N 36 63E C17 H15 SING N N 37 63E C18 H16 SING N N 38 63E C18 H17 SING N N 39 # 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 63E SMILES ACDLabs 12.01 "c3cnc1c(c(cn1)c2nc(N)nc(c2)CCCC)c3" 63E InChI InChI 1.03 "InChI=1S/C15H17N5/c1-2-3-5-10-8-13(20-15(16)19-10)12-9-18-14-11(12)6-4-7-17-14/h4,6-9H,2-3,5H2,1H3,(H,17,18)(H2,16,19,20)" 63E InChIKey InChI 1.03 JPZHGBZYRNZXPJ-UHFFFAOYSA-N 63E SMILES_CANONICAL CACTVS 3.385 "CCCCc1cc(nc(N)n1)c2c[nH]c3ncccc23" 63E SMILES CACTVS 3.385 "CCCCc1cc(nc(N)n1)c2c[nH]c3ncccc23" 63E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCc1cc(nc(n1)N)c2c[nH]c3c2cccn3" 63E SMILES "OpenEye OEToolkits" 2.0.4 "CCCCc1cc(nc(n1)N)c2c[nH]c3c2cccn3" # 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 63E "SYSTEMATIC NAME" ACDLabs 12.01 "4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine" 63E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-butyl-6-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 63E "Create component" 2016-01-19 EBI 63E "Initial release" 2016-06-08 RCSB #