data_K1A
# 
_chem_comp.id                                    K1A 
_chem_comp.name                                  "3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N3 O2 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                        225.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K1A 
_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        5QJI 
_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 
K1A N1  N1  N 0 1 N N N -22.065 28.183 -55.170 0.781  -0.104 -0.700 N1  K1A 1  
K1A C4  C1  C 0 1 Y N N -23.177 26.954 -58.238 -2.201 1.318  -0.027 C4  K1A 2  
K1A C5  C2  C 0 1 N N N -23.765 25.625 -57.943 -1.794 2.709  -0.442 C5  K1A 3  
K1A C6  C3  C 0 1 Y N N -22.409 29.074 -58.147 -2.335 -0.849 0.190  C6  K1A 4  
K1A C7  C4  C 0 1 N N N -21.973 30.455 -57.936 -2.145 -2.340 0.096  C7  K1A 5  
K1A C8  C5  C 0 1 N N N -21.316 27.018 -54.881 1.307  -1.244 -0.220 C8  K1A 6  
K1A N   N2  N 0 1 N N N -21.544 29.407 -54.840 1.497  1.051  -0.472 N   K1A 7  
K1A C   C6  C 0 1 N N N -19.510 30.398 -53.851 3.558  2.050  0.548  C   K1A 8  
K1A O   O1  O 0 1 Y N N -22.270 28.589 -59.414 -3.238 -0.200 0.939  O   K1A 9  
K1A C1  C7  C 0 1 N N N -20.350 29.269 -54.304 2.606  0.941  0.179  C1  K1A 10 
K1A C2  C8  C 0 1 N N N -23.313 28.133 -55.915 -0.488 -0.091 -1.433 C2  K1A 11 
K1A C3  C9  C 0 1 Y N N -22.976 28.090 -57.351 -1.626 0.102  -0.464 C3  K1A 12 
K1A N2  N3  N 0 1 Y N N -22.735 27.311 -59.460 -3.147 0.998  0.808  N2  K1A 13 
K1A O1  O2  O 0 1 N N N -21.699 25.868 -55.077 0.842  -2.366 -0.310 O1  K1A 14 
K1A S   S1  S 0 1 N N N -19.780 27.608 -54.153 2.778  -0.783 0.548  S   K1A 15 
K1A H1  H1  H 0 1 N N N -23.773 25.016 -58.859 -2.365 3.008  -1.321 H1  K1A 16 
K1A H2  H2  H 0 1 N N N -23.163 25.121 -57.173 -1.993 3.404  0.375  H2  K1A 17 
K1A H3  H3  H 0 1 N N N -24.795 25.753 -57.578 -0.730 2.721  -0.678 H3  K1A 18 
K1A H4  H4  H 0 1 N N N -21.595 30.869 -58.882 -1.430 -2.664 0.852  H4  K1A 19 
K1A H5  H5  H 0 1 N N N -22.823 31.058 -57.585 -3.099 -2.840 0.261  H5  K1A 20 
K1A H6  H6  H 0 1 N N N -21.173 30.476 -57.181 -1.767 -2.597 -0.894 H6  K1A 21 
K1A H7  H7  H 0 1 N N N -20.039 31.345 -54.033 3.283  2.456  1.521  H7  K1A 22 
K1A H8  H8  H 0 1 N N N -19.305 30.294 -52.775 4.574  1.657  0.592  H8  K1A 23 
K1A H9  H9  H 0 1 N N N -18.561 30.395 -54.407 3.506  2.839  -0.203 H9  K1A 24 
K1A H10 H10 H 0 1 N N N -23.915 29.028 -55.698 -0.482 0.726  -2.154 H10 K1A 25 
K1A H11 H11 H 0 1 N N N -23.880 27.233 -55.636 -0.614 -1.038 -1.957 H11 K1A 26 
# 
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 
K1A N2 O   SING Y N 1  
K1A N2 C4  DOUB Y N 2  
K1A O  C6  SING Y N 3  
K1A C4 C5  SING N N 4  
K1A C4 C3  SING Y N 5  
K1A C6 C7  SING N N 6  
K1A C6 C3  DOUB Y N 7  
K1A C3 C2  SING N N 8  
K1A C2 N1  SING N N 9  
K1A N1 C8  SING N N 10 
K1A N1 N   SING N N 11 
K1A O1 C8  DOUB N N 12 
K1A C8 S   SING N N 13 
K1A N  C1  DOUB N N 14 
K1A C1 S   SING N N 15 
K1A C1 C   SING N N 16 
K1A C5 H1  SING N N 17 
K1A C5 H2  SING N N 18 
K1A C5 H3  SING N N 19 
K1A C7 H4  SING N N 20 
K1A C7 H5  SING N N 21 
K1A C7 H6  SING N N 22 
K1A C  H7  SING N N 23 
K1A C  H8  SING N N 24 
K1A C  H9  SING N N 25 
K1A C2 H10 SING N N 26 
K1A C2 H11 SING N N 27 
# 
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 
K1A SMILES           ACDLabs              12.01 "N1(C(SC(=N1)C)=O)Cc2c(C)noc2C"                                            
K1A InChI            InChI                1.03  "InChI=1S/C9H11N3O2S/c1-5-8(6(2)14-11-5)4-12-9(13)15-7(3)10-12/h4H2,1-3H3" 
K1A InChIKey         InChI                1.03  QMZRSGJUZDOFDN-UHFFFAOYSA-N                                                
K1A SMILES_CANONICAL CACTVS               3.385 "Cc1onc(C)c1CN2N=C(C)SC2=O"                                                
K1A SMILES           CACTVS               3.385 "Cc1onc(C)c1CN2N=C(C)SC2=O"                                                
K1A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)CN2C(=O)SC(=N2)C"                                            
K1A SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)CN2C(=O)SC(=N2)C"                                            
# 
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 
K1A "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one" 
K1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K1A "Create component" 2018-10-25 RCSB 
K1A "Initial release"  2018-12-19 RCSB 
# 
