data_K1Y
# 
_chem_comp.id                                    K1Y 
_chem_comp.name                                  "methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2 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                        248.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K1Y 
_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        5QJS 
_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 
K1Y N1  N1  N 0 1 Y N N -4.234 2.389  2.615 1.012  -2.057 -0.086 N1  K1Y 1  
K1Y C4  C1  C 0 1 N N N -5.060 0.091  2.496 0.004  -4.327 -0.144 C4  K1Y 2  
K1Y C5  C2  C 0 1 Y N N -3.369 3.221  3.370 0.803  -0.749 -0.039 C5  K1Y 3  
K1Y C6  C3  C 0 1 Y N N -3.235 4.653  2.951 1.912  0.233  -0.027 C6  K1Y 4  
K1Y C7  C4  C 0 1 Y N N -1.992 5.357  3.034 3.104  -0.065 0.634  C7  K1Y 5  
K1Y C8  C5  C 0 1 Y N N -1.896 6.703  2.660 4.133  0.854  0.641  C8  K1Y 6  
K1Y C10 C6  C 0 1 Y N N -4.249 6.703  2.088 2.809  2.365  -0.671 C10 K1Y 7  
K1Y N   N2  N 0 1 N N N -1.853 3.143  5.357 -0.975 0.933  0.050  N   K1Y 8  
K1Y C   C7  C 0 1 N N N 0.545  2.883  8.129 -4.203 2.608  0.166  C   K1Y 9  
K1Y O   O1  O 0 1 N N N -0.294 3.339  7.046 -2.762 2.431  0.133  O   K1Y 10 
K1Y C1  C8  C 0 1 N N N -1.129 2.449  6.339 -2.302 1.167  0.083  C1  K1Y 11 
K1Y C11 C9  C 0 1 Y N N -4.371 5.351  2.464 1.770  1.457  -0.681 C11 K1Y 12 
K1Y C2  C10 C 0 1 Y N N -2.774 2.553  4.460 -0.499 -0.376 -0.002 C2  K1Y 13 
K1Y C3  C11 C 0 1 Y N N -4.290 1.180  3.106 -0.027 -2.821 -0.093 C3  K1Y 14 
K1Y C9  C12 C 0 1 Y N N -3.026 7.378  2.189 3.985  2.068  -0.005 C9  K1Y 15 
K1Y O1  O2  O 0 1 N N N -1.205 1.251  6.595 -3.083 0.236  0.066  O1  K1Y 16 
K1Y S   S1  S 0 1 Y N N -3.347 0.883  4.511 -1.485 -1.837 -0.033 S   K1Y 17 
K1Y H1  H1  H 0 1 N N N -5.561 0.459  1.589 0.030  -4.725 0.871  H1  K1Y 18 
K1Y H2  H2  H 0 1 N N N -4.382 -0.734 2.231 -0.888 -4.691 -0.654 H2  K1Y 19 
K1Y H3  H3  H 0 1 N N N -5.814 -0.270 3.211 0.891  -4.655 -0.685 H3  K1Y 20 
K1Y H4  H4  H 0 1 N N N -1.113 4.841  3.391 3.220  -1.013 1.139  H4  K1Y 21 
K1Y H5  H5  H 0 1 N N N -0.950 7.219  2.735 5.056  0.624  1.152  H5  K1Y 22 
K1Y H6  H6  H 0 1 N N N -5.115 7.229  1.715 2.699  3.314  -1.173 H6  K1Y 23 
K1Y H7  H7  H 0 1 N N N -1.707 4.130  5.286 -0.351 1.676  0.063  H7  K1Y 24 
K1Y H8  H8  H 0 1 N N N 1.110  3.733  8.539 -4.643 2.172  -0.731 H8  K1Y 25 
K1Y H9  H9  H 0 1 N N N -0.082 2.445  8.919 -4.610 2.113  1.047  H9  K1Y 26 
K1Y H10 H10 H 0 1 N N N 1.247  2.123  7.754 -4.438 3.672  0.205  H10 K1Y 27 
K1Y H11 H11 H 0 1 N N N -5.323 4.848  2.382 0.853  1.689  -1.201 H11 K1Y 28 
K1Y H12 H12 H 0 1 N N N -2.956 8.417  1.904 4.795  2.782  -0.000 H12 K1Y 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 
K1Y C10 C9  DOUB Y N 1  
K1Y C10 C11 SING Y N 2  
K1Y C9  C8  SING Y N 3  
K1Y C11 C6  DOUB Y N 4  
K1Y C4  C3  SING N N 5  
K1Y N1  C3  DOUB Y N 6  
K1Y N1  C5  SING Y N 7  
K1Y C8  C7  DOUB Y N 8  
K1Y C6  C7  SING Y N 9  
K1Y C6  C5  SING N N 10 
K1Y C3  S   SING Y N 11 
K1Y C5  C2  DOUB Y N 12 
K1Y C2  S   SING Y N 13 
K1Y C2  N   SING N N 14 
K1Y N   C1  SING N N 15 
K1Y C1  O1  DOUB N N 16 
K1Y C1  O   SING N N 17 
K1Y O   C   SING N N 18 
K1Y C4  H1  SING N N 19 
K1Y C4  H2  SING N N 20 
K1Y C4  H3  SING N N 21 
K1Y C7  H4  SING N N 22 
K1Y C8  H5  SING N N 23 
K1Y C10 H6  SING N N 24 
K1Y N   H7  SING N N 25 
K1Y C   H8  SING N N 26 
K1Y C   H9  SING N N 27 
K1Y C   H10 SING N N 28 
K1Y C11 H11 SING N N 29 
K1Y C9  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 
K1Y SMILES           ACDLabs              12.01 "n1c(C)sc(c1c2ccccc2)NC(OC)=O"                                                              
K1Y InChI            InChI                1.03  "InChI=1S/C12H12N2O2S/c1-8-13-10(9-6-4-3-5-7-9)11(17-8)14-12(15)16-2/h3-7H,1-2H3,(H,14,15)" 
K1Y InChIKey         InChI                1.03  WVXKXRCDQRXTDH-UHFFFAOYSA-N                                                                 
K1Y SMILES_CANONICAL CACTVS               3.385 "COC(=O)Nc1sc(C)nc1c2ccccc2"                                                                
K1Y SMILES           CACTVS               3.385 "COC(=O)Nc1sc(C)nc1c2ccccc2"                                                                
K1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc(c(s1)NC(=O)OC)c2ccccc2"                                                              
K1Y SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1nc(c(s1)NC(=O)OC)c2ccccc2"                                                              
# 
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 
K1Y "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate"      
K1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K1Y "Create component" 2018-10-25 RCSB 
K1Y "Initial release"  2018-12-19 RCSB 
# 
