data_5IY
# 
_chem_comp.id                                    5IY 
_chem_comp.name                                  "2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                     2023-01-09 
_chem_comp.pdbx_modified_date                    2023-10-27 
_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                        200.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5IY 
_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        8HXO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
5IY N01 N1  N 0 1 N N N 14.408 -1.913 33.085 3.613  1.055  0.359  N01 5IY 1  
5IY C02 C1  C 0 1 Y N N 13.334 -1.425 32.287 2.317  0.643  0.098  C02 5IY 2  
5IY N03 N2  N 0 1 Y N N 12.467 -0.529 32.737 1.885  -0.573 0.205  N03 5IY 3  
5IY C04 C2  C 0 1 Y N N 11.517 -0.185 31.842 0.598  -0.785 -0.087 C04 5IY 4  
5IY C05 C3  C 0 1 N N N 10.458 0.820  32.248 -0.020 -2.116 -0.008 C05 5IY 5  
5IY O06 O1  O 0 1 N N N 9.374  0.820  31.616 -1.196 -2.258 -0.284 O06 5IY 6  
5IY O07 O2  O 0 1 N N N 10.676 1.627  33.214 0.716  -3.180 0.371  O07 5IY 7  
5IY C08 C4  C 0 1 Y N N 11.618 -0.807 30.577 -0.092 0.315  -0.461 C08 5IY 8  
5IY C09 C5  C 0 1 N N N 10.727 -0.632 29.358 -1.550 0.356  -0.842 C09 5IY 9  
5IY C10 C6  C 0 1 N N N 11.512 -0.116 28.166 -2.396 0.609  0.408  C10 5IY 10 
5IY C11 C7  C 0 1 N N N 12.303 1.146  28.536 -2.083 2.000  0.962  C11 5IY 11 
5IY C12 C8  C 0 1 N N N 10.616 0.105  26.938 -3.880 0.527  0.044  C12 5IY 12 
5IY S13 S1  S 0 1 Y N N 12.963 -1.843 30.673 1.003  1.694  -0.420 S13 5IY 13 
5IY H1  H1  H 0 1 N N N 14.948 -2.567 32.555 4.278  0.410  0.645  H1  5IY 14 
5IY H2  H2  H 0 1 N N N 14.990 -1.149 33.364 3.856  1.987  0.250  H2  5IY 15 
5IY H3  H3  H 0 1 N N N 9.914  2.179  33.344 0.266  -4.035 0.409  H3  5IY 16 
5IY H4  H4  H 0 1 N N N 9.929  0.086  29.598 -1.715 1.158  -1.561 H4  5IY 17 
5IY H5  H5  H 0 1 N N N 10.281 -1.603 29.099 -1.836 -0.597 -1.287 H5  5IY 18 
5IY H6  H6  H 0 1 N N N 12.245 -0.890 27.897 -2.164 -0.143 1.162  H6  5IY 19 
5IY H7  H7  H 0 1 N N N 12.928 0.942  29.418 -1.026 2.059  1.221  H7  5IY 20 
5IY H8  H8  H 0 1 N N N 12.944 1.438  27.691 -2.314 2.752  0.208  H8  5IY 21 
5IY H9  H9  H 0 1 N N N 11.603 1.963  28.764 -2.686 2.181  1.852  H9  5IY 22 
5IY H10 H10 H 0 1 N N N 10.070 -0.822 26.710 -4.111 1.279  -0.710 H10 5IY 23 
5IY H11 H11 H 0 1 N N N 9.898  0.911  27.149 -4.103 -0.464 -0.351 H11 5IY 24 
5IY H12 H12 H 0 1 N N N 11.239 0.385  26.076 -4.483 0.707  0.934  H12 5IY 25 
# 
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 
5IY C12 C10 SING N N 1  
5IY C10 C11 SING N N 2  
5IY C10 C09 SING N N 3  
5IY C09 C08 SING N N 4  
5IY C08 S13 SING Y N 5  
5IY C08 C04 DOUB Y N 6  
5IY S13 C02 SING Y N 7  
5IY O06 C05 DOUB N N 8  
5IY C04 C05 SING N N 9  
5IY C04 N03 SING Y N 10 
5IY C05 O07 SING N N 11 
5IY C02 N03 DOUB Y N 12 
5IY C02 N01 SING N N 13 
5IY N01 H1  SING N N 14 
5IY N01 H2  SING N N 15 
5IY O07 H3  SING N N 16 
5IY C09 H4  SING N N 17 
5IY C09 H5  SING N N 18 
5IY C10 H6  SING N N 19 
5IY C11 H7  SING N N 20 
5IY C11 H8  SING N N 21 
5IY C11 H9  SING N N 22 
5IY C12 H10 SING N N 23 
5IY C12 H11 SING N N 24 
5IY C12 H12 SING N N 25 
# 
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 
5IY InChI            InChI                1.06  "InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)10-8(9)13-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)" 
5IY InChIKey         InChI                1.06  BDBZLWWAHLRGEV-UHFFFAOYSA-N                                                             
5IY SMILES_CANONICAL CACTVS               3.385 "CC(C)Cc1sc(N)nc1C(O)=O"                                                                
5IY SMILES           CACTVS               3.385 "CC(C)Cc1sc(N)nc1C(O)=O"                                                                
5IY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Cc1c(nc(s1)N)C(=O)O"                                                              
5IY SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Cc1c(nc(s1)N)C(=O)O"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           5IY 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5IY "Create component" 2023-01-09 PDBC 
5IY "Initial release"  2023-11-01 RCSB 
# 
