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 
# 
