data_3U5 # _chem_comp.id 3U5 _chem_comp.name "5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H13 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-30 _chem_comp.pdbx_modified_date 2015-02-06 _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 343.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3U5 _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 4WSY _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 3U5 C12 C1 C 0 1 Y N N 22.882 -40.057 -2.395 3.231 0.765 -0.512 C12 3U5 1 3U5 C11 C2 C 0 1 Y N N 23.015 -40.242 -3.766 4.112 -0.322 -0.390 C11 3U5 2 3U5 C16 C3 C 0 1 Y N N 24.190 -40.777 -4.287 5.301 -0.383 -1.138 C16 3U5 3 3U5 C15 C4 C 0 1 Y N N 24.310 -40.966 -5.665 6.132 -1.451 -0.993 C15 3U5 4 3U5 C14 C5 C 0 1 Y N N 23.259 -40.616 -6.507 5.820 -2.486 -0.114 C14 3U5 5 3U5 C13 C6 C 0 1 Y N N 22.082 -40.078 -5.984 4.677 -2.459 0.625 C13 3U5 6 3U5 C10 C7 C 0 1 Y N N 21.968 -39.900 -4.614 3.792 -1.373 0.506 C10 3U5 7 3U5 N3 N1 N 0 1 Y N N 20.840 -39.381 -4.113 2.664 -1.327 1.223 N3 3U5 8 3U5 C9 C8 C 0 1 Y N N 20.689 -39.192 -2.808 1.828 -0.326 1.127 C9 3U5 9 3U5 C8 C9 C 0 1 Y N N 21.704 -39.503 -1.901 2.073 0.756 0.261 C8 3U5 10 3U5 C7 C10 C 0 1 Y N N 21.507 -39.327 -0.525 1.115 1.874 0.177 C7 3U5 11 3U5 C2 C11 C 0 1 Y N N 20.653 -38.396 0.028 -0.276 1.766 0.084 C2 3U5 12 3U5 C3 C12 C 0 1 Y N N 19.845 -37.403 -0.490 -1.180 0.693 0.039 C3 3U5 13 3U5 N2 N2 N 0 1 Y N N 22.015 -40.034 0.489 1.420 3.190 0.183 N2 3U5 14 3U5 N1 N3 N 0 1 Y N N 21.570 -39.616 1.569 0.249 3.949 0.089 N1 3U5 15 3U5 C1 C13 C 0 1 Y N N 20.736 -38.609 1.384 -0.794 3.140 0.027 C1 3U5 16 3U5 C6 C14 C 0 1 Y N N 20.005 -37.840 2.258 -2.190 3.339 -0.072 C6 3U5 17 3U5 C5 C15 C 0 1 Y N N 19.185 -36.843 1.762 -3.023 2.272 -0.113 C5 3U5 18 3U5 C4 C16 C 0 1 Y N N 19.127 -36.619 0.390 -2.535 0.952 -0.058 C4 3U5 19 3U5 C17 C17 C 0 1 Y N N 18.278 -35.655 -0.102 -3.487 -0.176 -0.105 C17 3U5 20 3U5 S1 S1 S 0 1 Y N N 17.969 -35.539 -1.735 -3.072 -1.887 -0.042 S1 3U5 21 3U5 C19 C18 C 0 1 Y N N 17.523 -34.755 0.544 -4.830 -0.077 -0.198 C19 3U5 22 3U5 N4 N4 N 0 1 Y N N 16.767 -33.994 -0.264 -5.457 -1.235 -0.223 N4 3U5 23 3U5 C18 C19 C 0 1 Y N N 16.912 -34.317 -1.545 -4.726 -2.305 -0.154 C18 3U5 24 3U5 N5 N5 N 0 1 N N N 16.286 -33.785 -2.559 -5.215 -3.600 -0.165 N5 3U5 25 3U5 H1 H1 H 0 1 N N N 23.680 -40.338 -1.724 3.447 1.584 -1.182 H1 3U5 26 3U5 H2 H2 H 0 1 N N N 25.004 -41.044 -3.629 5.553 0.413 -1.823 H2 3U5 27 3U5 H3 H3 H 0 1 N N N 25.217 -41.383 -6.077 7.045 -1.498 -1.568 H3 3U5 28 3U5 H4 H4 H 0 1 N N N 23.355 -40.762 -7.573 6.495 -3.323 -0.017 H4 3U5 29 3U5 H5 H5 H 0 1 N N N 21.269 -39.803 -6.640 4.451 -3.270 1.302 H5 3U5 30 3U5 H6 H6 H 0 1 N N N 19.758 -38.788 -2.439 0.929 -0.329 1.725 H6 3U5 31 3U5 H7 H7 H 0 1 N N N 19.777 -37.244 -1.556 -0.821 -0.325 0.079 H7 3U5 32 3U5 H8 H8 H 0 1 N N N 22.661 -40.791 0.391 2.317 3.554 0.244 H8 3U5 33 3U5 H9 H9 H 0 1 N N N 20.070 -38.013 3.322 -2.592 4.340 -0.115 H9 3U5 34 3U5 H10 H10 H 0 1 N N N 18.593 -36.242 2.436 -4.087 2.438 -0.188 H10 3U5 35 3U5 H11 H11 H 0 1 N N N 17.523 -34.651 1.619 -5.345 0.870 -0.248 H11 3U5 36 3U5 H12 H12 H 0 1 N N N 16.566 -34.244 -3.402 -4.603 -4.350 -0.106 H12 3U5 37 3U5 H13 H13 H 0 1 N N N 15.299 -33.891 -2.434 -6.170 -3.757 -0.231 H13 3U5 38 # 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 3U5 C14 C13 DOUB Y N 1 3U5 C14 C15 SING Y N 2 3U5 C13 C10 SING Y N 3 3U5 C15 C16 DOUB Y N 4 3U5 C10 N3 DOUB Y N 5 3U5 C10 C11 SING Y N 6 3U5 C16 C11 SING Y N 7 3U5 N3 C9 SING Y N 8 3U5 C11 C12 DOUB Y N 9 3U5 C9 C8 DOUB Y N 10 3U5 N5 C18 SING N N 11 3U5 C12 C8 SING Y N 12 3U5 C8 C7 SING N N 13 3U5 S1 C18 SING Y N 14 3U5 S1 C17 SING Y N 15 3U5 C18 N4 DOUB Y N 16 3U5 C7 C2 DOUB Y N 17 3U5 C7 N2 SING Y N 18 3U5 C3 C2 SING Y N 19 3U5 C3 C4 DOUB Y N 20 3U5 N4 C19 SING Y N 21 3U5 C17 C4 SING N N 22 3U5 C17 C19 DOUB Y N 23 3U5 C2 C1 SING Y N 24 3U5 C4 C5 SING Y N 25 3U5 N2 N1 SING Y N 26 3U5 C1 N1 DOUB Y N 27 3U5 C1 C6 SING Y N 28 3U5 C5 C6 DOUB Y N 29 3U5 C12 H1 SING N N 30 3U5 C16 H2 SING N N 31 3U5 C15 H3 SING N N 32 3U5 C14 H4 SING N N 33 3U5 C13 H5 SING N N 34 3U5 C9 H6 SING N N 35 3U5 C3 H7 SING N N 36 3U5 N2 H8 SING N N 37 3U5 C6 H9 SING N N 38 3U5 C5 H10 SING N N 39 3U5 C19 H11 SING N N 40 3U5 N5 H12 SING N N 41 3U5 N5 H13 SING N N 42 # 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 3U5 SMILES ACDLabs 12.01 "n1cc(sc1N)c5cc4c(c2cc3ccccc3nc2)nnc4cc5" 3U5 InChI InChI 1.03 "InChI=1S/C19H13N5S/c20-19-22-10-17(25-19)12-5-6-16-14(8-12)18(24-23-16)13-7-11-3-1-2-4-15(11)21-9-13/h1-10H,(H2,20,22)(H,23,24)" 3U5 InChIKey InChI 1.03 GQCHSJRNLCGUAC-UHFFFAOYSA-N 3U5 SMILES_CANONICAL CACTVS 3.385 "Nc1sc(cn1)c2ccc3n[nH]c(c4cnc5ccccc5c4)c3c2" 3U5 SMILES CACTVS 3.385 "Nc1sc(cn1)c2ccc3n[nH]c(c4cnc5ccccc5c4)c3c2" 3U5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cc(cn2)c3c4cc(ccc4n[nH]3)c5cnc(s5)N" 3U5 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cc(cn2)c3c4cc(ccc4n[nH]3)c5cnc(s5)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 3U5 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine" 3U5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(3-quinolin-3-yl-2H-indazol-5-yl)-1,3-thiazol-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 3U5 "Create component" 2014-10-30 RCSB 3U5 "Initial release" 2015-02-11 RCSB #