data_K24
# 
_chem_comp.id                                    K24 
_chem_comp.name                                  N,2-dimethyl-1,3-thiazole-5-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 N2 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                        156.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K24 
_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        5QJT 
_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 
K24 N1 N1 N 0 1 Y N N -15.587 -13.476 -5.310 1.929  -1.202 0.000  N1 K24 1  
K24 C4 C1 C 0 1 Y N N -15.461 -12.721 -4.221 2.280  0.044  -0.000 C4 K24 2  
K24 C5 C2 C 0 1 N N N -14.465 -11.657 -4.050 3.705  0.536  -0.000 C5 K24 3  
K24 N  N2 N 0 1 N N N -19.268 -15.932 -4.039 -2.282 0.814  0.000  N  K24 4  
K24 C  C3 C 0 1 N N N -19.256 -16.320 -5.471 -3.747 0.822  -0.000 C  K24 5  
K24 O  O1 O 0 1 N N N -18.617 -14.898 -2.143 -2.228 -1.408 -0.000 O  K24 6  
K24 C1 C4 C 0 1 N N N -18.396 -15.052 -3.336 -1.614 -0.357 0.000  C1 K24 7  
K24 C2 C5 C 0 1 Y N N -17.253 -14.304 -3.904 -0.147 -0.365 0.000  C2 K24 8  
K24 C3 C6 C 0 1 Y N N -16.626 -14.401 -5.125 0.646  -1.465 0.000  C3 K24 9  
K24 S  S1 S 0 1 Y N N -16.532 -13.050 -2.949 0.900  1.052  0.000  S  K24 10 
K24 H1 H1 H 0 1 N N N -13.846 -11.584 -4.956 4.048  0.654  -1.028 H1 K24 11 
K24 H2 H2 H 0 1 N N N -14.978 -10.699 -3.879 3.757  1.496  0.513  H2 K24 12 
K24 H3 H3 H 0 1 N N N -13.825 -11.890 -3.186 4.339  -0.186 0.514  H3 K24 13 
K24 H4 H4 H 0 1 N N N -19.992 -16.348 -3.489 -1.792 1.651  0.000  H4 K24 14 
K24 H5 H5 H 0 1 N N N -20.080 -17.022 -5.668 -4.113 0.310  -0.890 H5 K24 15 
K24 H6 H6 H 0 1 N N N -19.382 -15.423 -6.095 -4.113 0.310  0.890  H6 K24 16 
K24 H7 H7 H 0 1 N N N -18.297 -16.803 -5.712 -4.104 1.852  -0.000 H7 K24 17 
K24 H8 H8 H 0 1 N N N -16.909 -15.125 -5.875 0.254  -2.472 0.000  H8 K24 18 
# 
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 
K24 C  N  SING N N 1  
K24 N1 C3 SING Y N 2  
K24 N1 C4 DOUB Y N 3  
K24 C3 C2 DOUB Y N 4  
K24 C4 C5 SING N N 5  
K24 C4 S  SING Y N 6  
K24 N  C1 SING N N 7  
K24 C2 C1 SING N N 8  
K24 C2 S  SING Y N 9  
K24 C1 O  DOUB N N 10 
K24 C5 H1 SING N N 11 
K24 C5 H2 SING N N 12 
K24 C5 H3 SING N N 13 
K24 N  H4 SING N N 14 
K24 C  H5 SING N N 15 
K24 C  H6 SING N N 16 
K24 C  H7 SING N N 17 
K24 C3 H8 SING N N 18 
# 
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 
K24 SMILES           ACDLabs              12.01 "n1cc(C(NC)=O)sc1C"                                           
K24 InChI            InChI                1.03  "InChI=1S/C6H8N2OS/c1-4-8-3-5(10-4)6(9)7-2/h3H,1-2H3,(H,7,9)" 
K24 InChIKey         InChI                1.03  PUIJVJNJITYIIM-UHFFFAOYSA-N                                   
K24 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1sc(C)nc1"                                           
K24 SMILES           CACTVS               3.385 "CNC(=O)c1sc(C)nc1"                                           
K24 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc(s1)C(=O)NC"                                           
K24 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ncc(s1)C(=O)NC"                                           
# 
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 
K24 "SYSTEMATIC NAME" ACDLabs              12.01 N,2-dimethyl-1,3-thiazole-5-carboxamide      
K24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N},2-dimethyl-1,3-thiazole-5-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 
K24 "Create component" 2018-10-25 RCSB 
K24 "Initial release"  2018-12-19 RCSB 
#