data_S25 # _chem_comp.id S25 _chem_comp.name "N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-03 _chem_comp.pdbx_modified_date 2012-04-06 _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 425.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S25 _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 3TKI _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 S25 C C C 0 1 N N N 23.504 -2.780 8.099 7.957 0.401 -0.420 C S25 1 S25 N N N 0 1 N N N 22.555 -1.667 8.023 6.848 -0.563 -0.389 N S25 2 S25 O O O 0 1 N N N 23.756 -2.554 5.721 9.436 -1.330 0.387 O S25 3 S25 S S S 0 1 Y N N 15.995 -1.542 10.121 -0.706 -0.706 -0.021 S S25 4 S25 C1 C1 C 0 1 N N N 23.533 -3.506 6.767 9.274 -0.350 -0.641 C1 S25 5 S25 C2 C2 C 0 1 N N N 22.650 -1.652 5.601 8.373 -2.286 0.444 C2 S25 6 S25 C3 C3 C 0 1 N N N 22.582 -0.791 6.851 7.048 -1.555 0.677 C3 S25 7 S25 C4 C4 C 0 1 Y N N 13.362 -1.120 10.912 -2.933 1.131 0.088 C4 S25 8 S25 C5 C5 C 0 1 Y N N 13.315 -2.343 11.572 -3.842 0.071 0.012 C5 S25 9 S25 C6 C6 C 0 1 Y N N 12.217 -2.594 12.386 -5.206 0.370 0.027 C6 S25 10 S25 C7 C7 C 0 1 Y N N 11.235 -1.632 12.489 -5.607 1.705 0.116 C7 S25 11 S25 N8 N8 N 0 1 Y N N 11.240 -0.449 11.852 -4.718 2.675 0.185 N8 S25 12 S25 C9 C9 C 0 1 Y N N 12.326 -0.226 11.101 -3.422 2.437 0.175 C9 S25 13 S25 C10 C10 C 0 1 Y N N 16.737 -0.254 9.233 0.836 0.030 0.043 C10 S25 14 S25 C11 C11 C 0 1 Y N N 14.508 -0.678 10.134 -1.478 0.874 0.082 C11 S25 15 S25 C12 C12 C 0 1 Y N N 14.677 0.511 9.452 -0.507 1.807 0.155 C12 S25 16 S25 N13 N13 N 0 1 Y N N 15.926 0.741 8.943 0.716 1.320 0.132 N13 S25 17 S25 C14 C14 C 0 1 Y N N 21.032 -3.012 9.391 5.564 1.479 -0.135 C14 S25 18 S25 C15 C15 C 0 1 Y N N 19.794 -3.150 9.978 4.337 2.088 0.009 C15 S25 19 S25 N16 N16 N 0 1 Y N N 18.793 -2.274 9.847 3.226 1.376 0.050 N16 S25 20 S25 C17 C17 C 0 1 Y N N 19.009 -1.202 9.076 3.240 0.054 -0.043 C17 S25 21 S25 C18 C18 C 0 1 Y N N 20.235 -0.992 8.473 4.437 -0.633 -0.190 C18 S25 22 S25 C19 C19 C 0 1 Y N N 21.275 -1.899 8.607 5.626 0.087 -0.243 C19 S25 23 S25 N20 N20 N 0 1 N N N 18.042 -0.213 8.843 2.041 -0.652 0.007 N20 S25 24 S25 C21 C21 C 0 1 N N N 12.023 -3.840 13.155 -6.212 -0.711 -0.051 C21 S25 25 S25 O22 O22 O 0 1 N N N 10.966 -3.992 13.768 -5.854 -1.870 -0.129 O22 S25 26 S25 N23 N23 N 0 1 N N N 13.079 -4.722 13.157 -7.526 -0.411 -0.036 N23 S25 27 S25 C24 C24 C 0 1 N N N 13.004 -5.967 13.892 -8.522 -1.483 -0.113 C24 S25 28 S25 C25 C25 C 0 1 N N N 14.102 -6.083 14.933 -9.927 -0.876 -0.077 C25 S25 29 S25 N26 N26 N 0 1 N N N 14.175 -4.833 15.747 -10.926 -1.951 -0.154 N26 S25 30 S25 H1 H1 H 0 1 N N N 23.191 -3.477 8.891 7.802 1.110 -1.232 H1 S25 31 S25 H2 H2 H 0 1 N N N 24.508 -2.393 8.329 7.999 0.937 0.528 H2 S25 32 S25 H3 H3 H 0 1 N N N 22.572 -4.016 6.603 9.253 -0.841 -1.613 H3 S25 33 S25 H4 H4 H 0 1 N N N 24.344 -4.249 6.769 10.104 0.355 -0.607 H4 S25 34 S25 H5 H5 H 0 1 N N N 22.788 -1.012 4.717 8.325 -2.835 -0.497 H5 S25 35 S25 H6 H6 H 0 1 N N N 21.716 -2.223 5.493 8.553 -2.983 1.263 H6 S25 36 S25 H7 H7 H 0 1 N N N 23.463 -0.135 6.898 7.076 -1.051 1.643 H7 S25 37 S25 H8 H8 H 0 1 N N N 21.672 -0.174 6.828 6.228 -2.273 0.664 H8 S25 38 S25 H9 H9 H 0 1 N N N 14.104 -3.072 11.456 -3.498 -0.950 -0.056 H9 S25 39 S25 H10 H10 H 0 1 N N N 10.395 -1.846 13.133 -6.660 1.946 0.129 H10 S25 40 S25 H11 H11 H 0 1 N N N 12.398 0.730 10.603 -2.728 3.262 0.234 H11 S25 41 S25 H12 H12 H 0 1 N N N 13.870 1.218 9.328 -0.715 2.864 0.226 H12 S25 42 S25 H13 H13 H 0 1 N N N 21.798 -3.758 9.540 6.467 2.070 -0.169 H13 S25 43 S25 H14 H14 H 0 1 N N N 19.620 -4.026 10.586 4.283 3.164 0.089 H14 S25 44 S25 H15 H15 H 0 1 N N N 20.386 -0.100 7.883 4.444 -1.710 -0.270 H15 S25 45 S25 H16 H16 H 0 1 N N N 18.339 0.600 8.343 2.050 -1.622 0.016 H16 S25 46 S25 H17 H17 H 0 1 N N N 13.909 -4.500 12.644 -7.812 0.513 0.026 H17 S25 47 S25 H18 H18 H 0 1 N N N 12.031 -6.015 14.402 -8.389 -2.036 -1.042 H18 S25 48 S25 H19 H19 H 0 1 N N N 13.105 -6.801 13.181 -8.396 -2.158 0.733 H19 S25 49 S25 H20 H20 H 0 1 N N N 13.885 -6.934 15.595 -10.060 -0.323 0.852 H20 S25 50 S25 H21 H21 H 0 1 N N N 15.066 -6.243 14.427 -10.053 -0.201 -0.923 H21 S25 51 S25 H22 H22 H 0 1 N N N 14.901 -4.921 16.429 -10.789 -2.625 0.583 H22 S25 52 S25 H23 H23 H 0 1 N N N 14.372 -4.057 15.148 -11.862 -1.576 -0.133 H23 S25 53 # 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 S25 C2 O SING N N 1 S25 C2 C3 SING N N 2 S25 O C1 SING N N 3 S25 C1 C SING N N 4 S25 C3 N SING N N 5 S25 N C SING N N 6 S25 N C19 SING N N 7 S25 C18 C19 DOUB Y N 8 S25 C18 C17 SING Y N 9 S25 C19 C14 SING Y N 10 S25 N20 C17 SING N N 11 S25 N20 C10 SING N N 12 S25 N13 C10 DOUB Y N 13 S25 N13 C12 SING Y N 14 S25 C17 N16 DOUB Y N 15 S25 C10 S SING Y N 16 S25 C14 C15 DOUB Y N 17 S25 C12 C11 DOUB Y N 18 S25 N16 C15 SING Y N 19 S25 S C11 SING Y N 20 S25 C11 C4 SING N N 21 S25 C4 C9 DOUB Y N 22 S25 C4 C5 SING Y N 23 S25 C9 N8 SING Y N 24 S25 C5 C6 DOUB Y N 25 S25 N8 C7 DOUB Y N 26 S25 C6 C7 SING Y N 27 S25 C6 C21 SING N N 28 S25 C21 N23 SING N N 29 S25 C21 O22 DOUB N N 30 S25 N23 C24 SING N N 31 S25 C24 C25 SING N N 32 S25 C25 N26 SING N N 33 S25 C H1 SING N N 34 S25 C H2 SING N N 35 S25 C1 H3 SING N N 36 S25 C1 H4 SING N N 37 S25 C2 H5 SING N N 38 S25 C2 H6 SING N N 39 S25 C3 H7 SING N N 40 S25 C3 H8 SING N N 41 S25 C5 H9 SING N N 42 S25 C7 H10 SING N N 43 S25 C9 H11 SING N N 44 S25 C12 H12 SING N N 45 S25 C14 H13 SING N N 46 S25 C15 H14 SING N N 47 S25 C18 H15 SING N N 48 S25 N20 H16 SING N N 49 S25 N23 H17 SING N N 50 S25 C24 H18 SING N N 51 S25 C24 H19 SING N N 52 S25 C25 H20 SING N N 53 S25 C25 H21 SING N N 54 S25 N26 H22 SING N N 55 S25 N26 H23 SING N N 56 # 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 S25 SMILES ACDLabs 12.01 "O=C(NCCN)c4cc(c1sc(nc1)Nc3nccc(N2CCOCC2)c3)cnc4" S25 InChI InChI 1.03 "InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)" S25 InChIKey InChI 1.03 TWDABHIMTXVQHI-UHFFFAOYSA-N S25 SMILES_CANONICAL CACTVS 3.370 "NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(ccn3)N4CCOCC4)nc2" S25 SMILES CACTVS 3.370 "NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(ccn3)N4CCOCC4)nc2" S25 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C(=O)NCCN" S25 SMILES "OpenEye OEToolkits" 1.7.2 "c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C(=O)NCCN" # 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 S25 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide" S25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-(2-azanylethyl)-5-[2-[(4-morpholin-4-ylpyridin-2-yl)amino]-1,3-thiazol-5-yl]pyridine-3-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 S25 "Create component" 2011-10-03 RCSB #