data_H21 # _chem_comp.id H21 _chem_comp.name "5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C20 H14 Cl F N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-12 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 472.880 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H21 _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 2VVV _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 H21 F3 F3 F 0 1 N N N -3.635 9.644 19.952 -3.635 9.644 19.952 F3 H21 1 H21 C17 C17 C 0 1 Y N N -4.834 9.066 19.959 -4.834 9.066 19.959 C17 H21 2 H21 C11 C11 C 0 1 Y N N -5.061 8.009 19.082 -5.061 8.009 19.082 C11 H21 3 H21 C9 C9 C 0 1 Y N N -6.298 7.388 19.084 -6.298 7.388 19.084 C9 H21 4 H21 N1 N1 N 0 1 N N N -6.538 6.278 18.186 -6.538 6.278 18.186 N1 H21 5 H21 C21 C21 C 0 1 N N N -6.324 4.985 18.565 -6.324 4.985 18.565 C21 H21 6 H21 C29 C29 C 0 1 N N N -6.539 3.930 17.755 -6.539 3.930 17.755 C29 H21 7 H21 C30 C30 C 0 1 N N N -7.015 4.177 16.448 -7.015 4.177 16.448 C30 H21 8 H21 C23 C23 C 0 1 N N N -7.245 5.445 16.046 -7.245 5.445 16.046 C23 H21 9 H21 C8 C8 C 0 1 N N N -7.011 6.564 16.896 -7.011 6.564 16.896 C8 H21 10 H21 O25 O25 O 0 1 N N N -7.193 7.725 16.568 -7.193 7.725 16.568 O25 H21 11 H21 C26 C26 C 0 1 Y N N -7.285 7.842 19.972 -7.285 7.842 19.972 C26 H21 12 H21 C28 C28 C 0 1 Y N N -7.054 8.919 20.841 -7.054 8.919 20.841 C28 H21 13 H21 C16 C16 C 0 1 Y N N -5.804 9.548 20.834 -5.804 9.548 20.834 C16 H21 14 H21 N15 N15 N 0 1 N N N -5.505 10.602 21.664 -5.505 10.602 21.664 N15 H21 15 H21 C14 C14 C 0 1 N N N -5.214 11.808 21.143 -5.214 11.808 21.143 C14 H21 16 H21 O27 O27 O 0 1 N N N -5.234 11.971 19.940 -5.234 11.971 19.940 O27 H21 17 H21 C22 C22 C 0 1 N N N -4.865 13.006 22.017 -4.865 13.006 22.017 C22 H21 18 H21 N4 N4 N 0 1 Y N N -4.803 12.649 23.418 -4.803 12.649 23.418 N4 H21 19 H21 C20 C20 C 0 1 Y N N -5.483 13.157 24.441 -5.483 13.157 24.441 C20 H21 20 H21 N7 N7 N 0 1 N N N -3.585 10.742 26.021 -3.585 10.742 26.021 N7 H21 21 H21 C5 C5 C 0 1 N N N -2.342 10.153 25.837 -2.342 10.153 25.837 C5 H21 22 H21 O24 O24 O 0 1 N N N -1.614 10.394 24.892 -1.614 10.394 24.892 O24 H21 23 H21 C2 C2 C 0 1 Y N N -2.066 9.086 26.798 -2.066 9.086 26.798 C2 H21 24 H21 C12 C12 C 0 1 Y N N -2.713 8.727 27.943 -2.713 8.727 27.943 C12 H21 25 H21 C19 C19 C 0 1 Y N N -2.178 7.559 28.516 -2.178 7.559 28.516 C19 H21 26 H21 S3 S3 S 0 1 Y N N -0.819 8.004 26.374 -0.819 8.004 26.374 S3 H21 27 H21 C10 C10 C 0 1 Y N N -1.178 7.069 27.760 -1.178 7.069 27.760 C10 H21 28 H21 CL1 CL1 CL 0 0 N N N -0.251 5.657 27.999 -0.251 5.657 27.999 CL1 H21 29 H21 N2 N2 N 0 1 Y N N -5.148 12.546 25.569 -5.148 12.546 25.569 N2 H21 30 H21 N5 N5 N 0 1 Y N N -3.976 11.678 23.856 -3.976 11.678 23.856 N5 H21 31 H21 C1 C1 C 0 1 Y N N -4.204 11.712 25.143 -4.204 11.712 25.143 C1 H21 32 H21 H11 H11 H 0 1 N N N -4.283 7.678 18.410 -4.283 7.678 18.410 H11 H21 33 H21 H26 H26 H 0 1 N N N -8.246 7.350 19.987 -8.246 7.350 19.987 H26 H21 34 H21 H21 H21 H 0 1 N N N -5.964 4.797 19.566 -5.964 4.798 19.566 H21 H21 35 H21 H29 H29 H 0 1 N N N -6.352 2.922 18.096 -6.352 2.922 18.096 H29 H21 36 H21 H30 H30 H 0 1 N N N -7.194 3.354 15.772 -7.194 3.354 15.772 H30 H21 37 H21 H23 H23 H 0 1 N N N -7.619 5.617 15.047 -7.619 5.617 15.047 H23 H21 38 H21 H28 H28 H 0 1 N N N -7.832 9.259 21.508 -7.832 9.259 21.508 H28 H21 39 H21 H15 H15 H 0 1 N N N -5.504 10.472 22.656 -5.504 10.472 22.656 H15 H21 40 H21 H221 1H22 H 0 0 N N N -3.883 13.394 21.708 -3.883 13.394 21.708 H221 H21 41 H21 H222 2H22 H 0 0 N N N -5.652 13.764 21.890 -5.652 13.764 21.890 H222 H21 42 H21 H20 H20 H 0 1 N N N -6.207 13.955 24.364 -6.207 13.955 24.364 H20 H21 43 H21 H7 H7 H 0 1 N N N -4.100 10.472 26.834 -4.100 10.472 26.834 H7 H21 44 H21 H12 H12 H 0 1 N N N -3.542 9.277 28.363 -3.542 9.277 28.363 H12 H21 45 H21 H19 H19 H 0 1 N N N -2.523 7.115 29.438 -2.523 7.115 29.438 H19 H21 46 # 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 H21 F3 C17 SING N N 1 H21 C17 C11 SING Y N 2 H21 C17 C16 DOUB Y N 3 H21 C11 C9 DOUB Y N 4 H21 C9 N1 SING N N 5 H21 C9 C26 SING Y N 6 H21 N1 C21 SING N N 7 H21 N1 C8 SING N N 8 H21 C21 C29 DOUB N N 9 H21 C29 C30 SING N N 10 H21 C30 C23 DOUB N N 11 H21 C23 C8 SING N N 12 H21 C8 O25 DOUB N N 13 H21 C26 C28 DOUB Y N 14 H21 C28 C16 SING Y N 15 H21 C16 N15 SING N N 16 H21 N15 C14 SING N N 17 H21 C14 O27 DOUB N N 18 H21 C14 C22 SING N N 19 H21 C22 N4 SING N N 20 H21 N4 C20 SING Y N 21 H21 N4 N5 SING Y N 22 H21 C20 N2 DOUB Y N 23 H21 N7 C5 SING N N 24 H21 N7 C1 SING N N 25 H21 C5 O24 DOUB N N 26 H21 C5 C2 SING N N 27 H21 C2 C12 DOUB Y N 28 H21 C2 S3 SING Y N 29 H21 C12 C19 SING Y N 30 H21 C19 C10 DOUB Y N 31 H21 S3 C10 SING Y N 32 H21 C10 CL1 SING N N 33 H21 N2 C1 SING Y N 34 H21 N5 C1 DOUB Y N 35 H21 C11 H11 SING N N 36 H21 C26 H26 SING N N 37 H21 C21 H21 SING N N 38 H21 C29 H29 SING N N 39 H21 C30 H30 SING N N 40 H21 C23 H23 SING N N 41 H21 C28 H28 SING N N 42 H21 N15 H15 SING N N 43 H21 C22 H221 SING N N 44 H21 C22 H222 SING N N 45 H21 C20 H20 SING N N 46 H21 N7 H7 SING N N 47 H21 C12 H12 SING N N 48 H21 C19 H19 SING N N 49 # 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 H21 SMILES ACDLabs 10.04 "O=C(Nc1ncn(n1)CC(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)c4sc(Cl)cc4" H21 SMILES_CANONICAL CACTVS 3.341 "Fc1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n2)N4C=CC=CC4=O" H21 SMILES CACTVS 3.341 "Fc1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n2)N4C=CC=CC4=O" H21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)Cn3cnc(n3)NC(=O)c4ccc(s4)Cl" H21 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)Cn3cnc(n3)NC(=O)c4ccc(s4)Cl" H21 InChI InChI 1.03 "InChI=1S/C20H14ClFN6O3S/c21-16-7-6-15(32-16)19(31)25-20-23-11-27(26-20)10-17(29)24-14-5-4-12(9-13(14)22)28-8-2-1-3-18(28)30/h1-9,11H,10H2,(H,24,29)(H,25,26,31)" H21 InChIKey InChI 1.03 KAUVVMPQUJSRIS-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 H21 "SYSTEMATIC NAME" ACDLabs 10.04 "5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide" H21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-chloro-N-[1-[2-[[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]amino]-2-oxo-ethyl]-1,2,4-triazol-3-yl]thiophene-2-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 H21 "Create component" 2008-06-12 EBI H21 "Modify aromatic_flag" 2011-06-04 RCSB H21 "Modify descriptor" 2011-06-04 RCSB #