data_K0S
# 
_chem_comp.id                                    K0S 
_chem_comp.name                                  "N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 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                     2018-10-25 
_chem_comp.pdbx_modified_date                    2018-12-14 
_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                        248.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K0S 
_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        5QJF 
_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 
K0S N1  N1  N 0 1 Y N N -21.057 29.309 -59.779 -1.123 -1.069 -0.247 N1  K0S 1  
K0S N3  N2  N 0 1 Y N N -21.874 34.234 -56.362 3.440  1.134  0.080  N3  K0S 2  
K0S C4  C1  C 0 1 Y N N -21.140 30.006 -58.610 -0.632 0.136  -0.218 C4  K0S 3  
K0S C5  C2  C 0 1 N N N -21.062 32.015 -57.059 1.645  -0.500 -0.043 C5  K0S 4  
K0S C6  C3  C 0 1 Y N N -20.864 33.508 -56.979 3.079  -0.143 0.062  C6  K0S 5  
K0S C7  C4  C 0 1 Y N N -19.668 34.080 -57.460 4.038  -1.151 0.139  C7  K0S 6  
K0S C8  C5  C 0 1 Y N N -19.502 35.471 -57.280 5.375  -0.801 0.237  C8  K0S 7  
K0S C10 C6  C 0 1 Y N N -21.680 35.563 -56.200 4.701  1.494  0.173  C10 K0S 8  
K0S N   N3  N 0 1 Y N N -21.368 27.970 -59.636 -2.375 -1.189 -0.340 N   K0S 9  
K0S C   C7  C 0 1 N N N -22.743 24.095 -57.955 -6.725 0.067  0.775  C   K0S 10 
K0S O   O1  O 0 1 N N N -21.290 31.407 -56.012 1.309  -1.668 -0.061 O   K0S 11 
K0S C1  C8  C 0 1 N N N -22.609 25.395 -58.706 -5.201 -0.005 0.889  C1  K0S 12 
K0S C2  C9  C 0 1 N N N -21.988 26.360 -57.782 -4.586 -0.037 -0.512 C2  K0S 13 
K0S C3  C10 C 0 1 Y N N -21.671 27.640 -58.386 -3.085 -0.108 -0.399 C3  K0S 14 
K0S C9  C11 C 0 1 Y N N -20.512 36.224 -56.643 5.707  0.545  0.254  C9  K0S 15 
K0S N2  N4  N 0 1 N N N -20.947 31.390 -58.364 0.713  0.471  -0.119 N2  K0S 16 
K0S S   S1  S 0 1 Y N N -21.621 28.938 -57.282 -1.982 1.268  -0.325 S   K0S 17 
K0S H1  H1  H 0 1 N N N -18.912 33.480 -57.945 3.743  -2.190 0.124  H1  K0S 18 
K0S H2  H2  H 0 1 N N N -18.604 35.958 -57.629 6.141  -1.560 0.299  H2  K0S 19 
K0S H3  H3  H 0 1 N N N -22.449 36.143 -55.712 4.957  2.543  0.185  H3  K0S 20 
K0S H4  H4  H 0 1 N N N -23.204 23.340 -58.608 -7.164 0.090  1.772  H4  K0S 21 
K0S H5  H5  H 0 1 N N N -21.747 23.749 -57.641 -7.007 0.970  0.233  H5  K0S 22 
K0S H6  H6  H 0 1 N N N -23.375 24.248 -57.068 -7.091 -0.808 0.237  H6  K0S 23 
K0S H7  H7  H 0 1 N N N -21.972 25.256 -59.592 -4.835 0.870  1.427  H7  K0S 24 
K0S H8  H8  H 0 1 N N N -23.600 25.755 -59.019 -4.920 -0.908 1.430  H8  K0S 25 
K0S H9  H9  H 0 1 N N N -22.683 26.535 -56.947 -4.952 -0.912 -1.049 H9  K0S 26 
K0S H10 H10 H 0 1 N N N -21.056 25.919 -57.398 -4.867 0.866  -1.053 H10 K0S 27 
K0S H11 H11 H 0 1 N N N -20.394 37.288 -56.497 6.741  0.850  0.329  H11 K0S 28 
K0S H12 H12 H 0 1 N N N -20.716 31.974 -59.142 0.981  1.403  -0.105 H12 K0S 29 
# 
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 
K0S N1  N   SING Y N 1  
K0S N1  C4  DOUB Y N 2  
K0S N   C3  DOUB Y N 3  
K0S C1  C   SING N N 4  
K0S C1  C2  SING N N 5  
K0S C4  N2  SING N N 6  
K0S C4  S   SING Y N 7  
K0S C3  C2  SING N N 8  
K0S C3  S   SING Y N 9  
K0S N2  C5  SING N N 10 
K0S C7  C8  DOUB Y N 11 
K0S C7  C6  SING Y N 12 
K0S C8  C9  SING Y N 13 
K0S C5  C6  SING N N 14 
K0S C5  O   DOUB N N 15 
K0S C6  N3  DOUB Y N 16 
K0S C9  C10 DOUB Y N 17 
K0S N3  C10 SING Y N 18 
K0S C7  H1  SING N N 19 
K0S C8  H2  SING N N 20 
K0S C10 H3  SING N N 21 
K0S C   H4  SING N N 22 
K0S C   H5  SING N N 23 
K0S C   H6  SING N N 24 
K0S C1  H7  SING N N 25 
K0S C1  H8  SING N N 26 
K0S C2  H9  SING N N 27 
K0S C2  H10 SING N N 28 
K0S C9  H11 SING N N 29 
K0S N2  H12 SING N N 30 
# 
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 
K0S SMILES           ACDLabs              12.01 "n1nc(CCC)sc1NC(c2ncccc2)=O"                                                                          
K0S InChI            InChI                1.03  "InChI=1S/C11H12N4OS/c1-2-5-9-14-15-11(17-9)13-10(16)8-6-3-4-7-12-8/h3-4,6-7H,2,5H2,1H3,(H,13,15,16)" 
K0S InChIKey         InChI                1.03  YLIXOWXKFVUKRS-UHFFFAOYSA-N                                                                           
K0S SMILES_CANONICAL CACTVS               3.385 "CCCc1sc(NC(=O)c2ccccn2)nn1"                                                                          
K0S SMILES           CACTVS               3.385 "CCCc1sc(NC(=O)c2ccccn2)nn1"                                                                          
K0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1nnc(s1)NC(=O)c2ccccn2"                                                                          
K0S SMILES           "OpenEye OEToolkits" 2.0.6 "CCCc1nnc(s1)NC(=O)c2ccccn2"                                                                          
# 
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 
K0S "SYSTEMATIC NAME" ACDLabs              12.01 "N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide"    
K0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-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 
K0S "Create component" 2018-10-25 RCSB 
K0S "Initial release"  2018-12-19 RCSB 
# 
