data_U73 # _chem_comp.id U73 _chem_comp.name "N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-06 _chem_comp.pdbx_modified_date 2025-09-01 _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 261.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U73 _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 2BTR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 U73 O11 O11 O 0 1 N N N N N N 10.880 45.713 25.963 -1.197 -0.572 0.024 O11 U73 1 U73 C10 C10 C 0 1 N N N N N N 10.089 46.361 25.281 -1.123 0.639 0.013 C10 U73 2 U73 N9 N9 N 0 1 N N N N N N 10.341 46.684 24.019 0.083 1.240 0.003 N9 U73 3 U73 C3 C3 C 0 1 Y N N N N N 11.636 46.427 23.299 1.242 0.472 0.005 C3 U73 4 U73 N4 N4 N 0 1 Y N N N N N 11.853 46.738 21.973 1.274 -0.823 0.015 N4 U73 5 U73 C5 C5 C 0 1 Y N N N N N 13.042 46.341 21.695 2.466 -1.391 0.014 C5 U73 6 U73 S2 S2 S 0 1 Y N N N N N 12.887 45.492 24.088 2.832 1.100 -0.014 S2 U73 7 U73 C1 C1 C 0 1 Y N N N N N 13.723 45.673 22.640 3.489 -0.535 0.003 C1 U73 8 U73 C6 C6 C 0 1 N N N N N N 15.104 45.097 22.395 4.951 -0.901 0.001 C6 U73 9 U73 C8 C8 C 0 1 N N N N N N 14.965 43.633 21.927 5.616 -0.336 -1.256 C8 U73 10 U73 C7 C7 C 0 1 N N N N N N 16.056 45.231 23.578 5.626 -0.316 1.243 C7 U73 11 U73 C12 C12 C 0 1 N N N N N N 8.724 46.722 25.823 -2.380 1.471 0.006 C12 U73 12 U73 C13 C13 C 0 1 Y N N N N N 8.710 47.876 26.770 -3.583 0.563 0.013 C13 U73 13 U73 C14 C14 C 0 1 Y N N N N N 8.915 47.679 28.124 -4.144 0.151 1.212 C14 U73 14 U73 C15 C15 C 0 1 Y N N N N N 8.916 48.790 28.967 -5.251 -0.683 1.170 C15 U73 15 U73 C16 C16 C 0 1 Y N N N N N 8.715 50.033 28.428 -5.754 -1.073 -0.057 C16 U73 16 U73 N17 N17 N 0 1 Y N N N N N 8.500 50.183 27.116 -5.194 -0.662 -1.178 N17 U73 17 U73 C18 C18 C 0 1 Y N N N N N 8.491 49.142 26.283 -4.145 0.136 -1.176 C18 U73 18 U73 H5 H5 H 0 1 N N N N N N 13.482 46.539 20.729 2.602 -2.463 0.022 H5 U73 19 U73 H6 H6 H 0 1 N N N N N N 15.546 45.659 21.559 5.053 -1.987 0.009 H6 U73 20 U73 H8C1 1H8C H 0 0 N N N N N N 15.964 43.209 21.747 5.514 0.749 -1.264 H8C1 U73 21 U73 H8C2 2H8C H 0 0 N N N N N N 14.452 43.047 22.704 6.673 -0.601 -1.258 H8C2 U73 22 U73 H8C3 3H8C H 0 0 N N N N N N 14.380 43.600 20.996 5.135 -0.753 -2.140 H8C3 U73 23 U73 H7C1 1H7C H 0 0 N N N N N N 17.030 44.790 23.318 5.151 -0.719 2.138 H7C1 U73 24 U73 H7C2 2H7C H 0 0 N N N N N N 16.189 46.295 23.823 6.683 -0.581 1.241 H7C2 U73 25 U73 H7C3 3H7C H 0 0 N N N N N N 15.636 44.704 24.448 5.523 0.769 1.234 H7C3 U73 26 U73 H121 1H12 H 0 0 N N N N N N 8.073 46.970 24.972 -2.399 2.107 0.890 H121 U73 27 U73 H122 2H12 H 0 0 N N N N N N 8.322 45.843 26.349 -2.399 2.092 -0.890 H122 U73 28 U73 H14 H14 H 0 1 N N N N N N 9.071 46.686 28.520 -3.729 0.472 2.155 H14 U73 29 U73 H15 H15 H 0 1 N N N N N N 9.073 48.672 30.029 -5.713 -1.025 2.084 H15 U73 30 U73 H16 H16 H 0 1 N N N N N N 8.730 50.902 29.069 -6.616 -1.723 -0.098 H16 U73 31 U73 H18 H18 H 0 1 N N N N N N 8.312 49.293 25.229 -3.716 0.457 -2.114 H18 U73 32 U73 H1 H1 H 0 1 N N N N N N 9.611 47.135 23.505 0.142 2.208 -0.005 H1 U73 33 # 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 U73 O11 C10 DOUB N N 1 U73 C10 N9 SING N N 2 U73 C10 C12 SING N N 3 U73 N9 C3 SING N N 4 U73 C3 N4 DOUB Y N 5 U73 C3 S2 SING Y N 6 U73 N4 C5 SING Y N 7 U73 C5 C1 DOUB Y N 8 U73 C5 H5 SING N N 9 U73 S2 C1 SING Y N 10 U73 C1 C6 SING N N 11 U73 C6 C8 SING N N 12 U73 C6 C7 SING N N 13 U73 C6 H6 SING N N 14 U73 C8 H8C1 SING N N 15 U73 C8 H8C2 SING N N 16 U73 C8 H8C3 SING N N 17 U73 C7 H7C1 SING N N 18 U73 C7 H7C2 SING N N 19 U73 C7 H7C3 SING N N 20 U73 C12 C13 SING N N 21 U73 C12 H121 SING N N 22 U73 C12 H122 SING N N 23 U73 C13 C14 DOUB Y N 24 U73 C13 C18 SING Y N 25 U73 C14 C15 SING Y N 26 U73 C14 H14 SING N N 27 U73 C15 C16 DOUB Y N 28 U73 C15 H15 SING N N 29 U73 C16 N17 SING Y N 30 U73 C16 H16 SING N N 31 U73 N17 C18 DOUB Y N 32 U73 C18 H18 SING N N 33 U73 N9 H1 SING N N 34 # 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 U73 SMILES ACDLabs 10.04 "O=C(\N=C1/SC(=CN1)C(C)C)Cc2cccnc2" U73 InChI InChI 1.06 "InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)" U73 InChIKey InChI 1.06 WQZOOPQQADNJEG-UHFFFAOYSA-N U73 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1sc(NC(=O)Cc2cccnc2)nc1" U73 SMILES CACTVS 3.385 "CC(C)c1sc(NC(=O)Cc2cccnc2)nc1" U73 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1cnc(s1)NC(=O)Cc2cccnc2" U73 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)c1cnc(s1)NC(=O)Cc2cccnc2" # 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 U73 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide" U73 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U73 "Create component" 2005-06-06 RCSB U73 "Modify descriptor" 2011-06-04 RCSB U73 "Modify formula" 2025-09-01 PDBE #