data_5UP # _chem_comp.id 5UP _chem_comp.name "2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-03 _chem_comp.pdbx_modified_date 2016-01-15 _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 220.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5UP _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 5F2W _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 5UP C1 C1 C 0 1 Y N N 13.783 48.511 -53.124 2.462 0.021 -0.003 C1 5UP 1 5UP C2 C2 C 0 1 Y N N 14.888 48.429 -52.286 1.107 -0.312 -0.002 C2 5UP 2 5UP C3 C3 C 0 1 Y N N 15.677 47.283 -52.330 0.162 0.713 0.000 C3 5UP 3 5UP C4 C4 C 0 1 Y N N 14.339 46.340 -53.933 1.813 2.331 0.002 C4 5UP 4 5UP C5 C5 C 0 1 Y N N 13.495 47.435 -53.953 2.812 1.377 -0.001 C5 5UP 5 5UP C6 C6 C 0 1 Y N N 16.854 47.159 -51.459 -1.281 0.379 0.001 C6 5UP 6 5UP N1 N1 N 0 1 Y N N 15.424 46.245 -53.144 0.542 1.984 0.003 N1 5UP 7 5UP C7 C7 C 0 1 Y N N 17.525 48.213 -50.929 -2.239 1.324 -0.002 C7 5UP 8 5UP C8 C8 C 0 1 Y N N 18.443 46.050 -50.356 -3.009 -1.048 -0.000 C8 5UP 9 5UP O O1 O 0 1 N N N 11.763 49.755 -53.285 3.182 -2.205 0.003 O 5UP 10 5UP C C9 C 0 1 N N N 13.001 49.793 -53.153 3.504 -1.033 -0.000 C 5UP 11 5UP N N2 N 0 1 N N N 13.683 50.933 -53.023 4.808 -0.691 -0.001 N 5UP 12 5UP N3 N3 N 0 1 Y N N 17.383 45.907 -51.124 -1.723 -0.878 -0.001 N3 5UP 13 5UP N2 N4 N 0 1 N N N 19.177 45.035 -49.882 -3.654 -2.274 0.000 N2 5UP 14 5UP S S1 S 0 1 Y N N 18.863 47.703 -49.990 -3.808 0.521 0.001 S 5UP 15 5UP H1 H1 H 0 1 N N N 15.130 49.239 -51.613 0.796 -1.346 -0.004 H1 5UP 16 5UP H2 H2 H 0 1 N N N 14.114 45.512 -54.589 2.079 3.378 0.004 H2 5UP 17 5UP H3 H3 H 0 1 N N N 12.630 47.453 -54.600 3.851 1.673 -0.002 H3 5UP 18 5UP H4 H4 H 0 1 N N N 17.249 49.246 -51.081 -2.075 2.391 -0.004 H4 5UP 19 5UP H5 H5 H 0 1 N N N 13.200 51.808 -53.029 5.490 -1.381 0.001 H5 5UP 20 5UP H6 H6 H 0 1 N N N 14.677 50.912 -52.920 5.064 0.244 -0.003 H6 5UP 21 5UP H7 H7 H 0 1 N N N 18.794 44.168 -50.202 -4.623 -2.312 0.001 H7 5UP 22 5UP H8 H8 H 0 1 N N N 20.118 45.124 -50.208 -3.136 -3.094 0.000 H8 5UP 23 # 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 5UP C5 C4 DOUB Y N 1 5UP C5 C1 SING Y N 2 5UP C4 N1 SING Y N 3 5UP O C DOUB N N 4 5UP C C1 SING N N 5 5UP C N SING N N 6 5UP N1 C3 DOUB Y N 7 5UP C1 C2 DOUB Y N 8 5UP C3 C2 SING Y N 9 5UP C3 C6 SING N N 10 5UP C6 N3 SING Y N 11 5UP C6 C7 DOUB Y N 12 5UP N3 C8 DOUB Y N 13 5UP C7 S SING Y N 14 5UP C8 S SING Y N 15 5UP C8 N2 SING N N 16 5UP C2 H1 SING N N 17 5UP C4 H2 SING N N 18 5UP C5 H3 SING N N 19 5UP C7 H4 SING N N 20 5UP N H5 SING N N 21 5UP N H6 SING N N 22 5UP N2 H7 SING N N 23 5UP N2 H8 SING N N 24 # 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 5UP InChI InChI 1.03 "InChI=1S/C9H8N4OS/c10-8(14)5-1-2-12-6(3-5)7-4-15-9(11)13-7/h1-4H,(H2,10,14)(H2,11,13)" 5UP InChIKey InChI 1.03 YCMAFYWOEDTAQB-UHFFFAOYSA-N 5UP SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccnc(c1)c2csc(N)n2" 5UP SMILES CACTVS 3.385 "NC(=O)c1ccnc(c1)c2csc(N)n2" 5UP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cnc(cc1C(=O)N)c2csc(n2)N" 5UP SMILES "OpenEye OEToolkits" 2.0.4 "c1cnc(cc1C(=O)N)c2csc(n2)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 5UP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-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 5UP "Create component" 2015-12-03 EBI 5UP "Initial release" 2016-01-20 RCSB #