data_5ZX
# 
_chem_comp.id                                    5ZX 
_chem_comp.name                                  "2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid" 
_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                     2023-01-10 
_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                        248.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5ZX 
_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        8HY2 
_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 
5ZX C13 C1  C 0 1 Y N N 17.746 -13.395 -4.249  -3.252 0.916  -0.320 C13 5ZX 1  
5ZX C15 C2  C 0 1 Y N N 21.661 -13.563 -9.680  3.522  -0.908 -0.122 C15 5ZX 2  
5ZX C12 C3  C 0 1 Y N N 17.186 -13.503 -2.977  -4.605 0.983  -0.043 C12 5ZX 3  
5ZX O01 O1  O 0 1 N N N 18.693 -10.812 -10.490 0.283  2.285  0.337  O01 5ZX 4  
5ZX C02 C4  C 0 1 N N N 19.322 -10.737 -9.394  1.454  2.051  0.109  C02 5ZX 5  
5ZX O03 O2  O 0 1 N N N 19.109 -9.761  -8.631  2.309  3.065  -0.132 O03 5ZX 6  
5ZX C04 C5  C 0 1 Y N N 20.321 -11.840 -9.026  1.937  0.663  0.096  C04 5ZX 7  
5ZX C05 C6  C 0 1 Y N N 20.824 -12.167 -7.727  1.124  -0.391 0.330  C05 5ZX 8  
5ZX C06 C7  C 0 1 N N N 20.477 -11.575 -6.352  -0.351 -0.319 0.632  C06 5ZX 9  
5ZX C07 C8  C 0 1 N N N 19.145 -12.278 -6.027  -1.143 -0.383 -0.676 C07 5ZX 10 
5ZX C08 C9  C 0 1 Y N N 18.572 -12.318 -4.593  -2.617 -0.310 -0.375 C08 5ZX 11 
5ZX C09 C10 C 0 1 Y N N 18.805 -11.324 -3.642  -3.335 -1.471 -0.153 C09 5ZX 12 
5ZX C10 C11 C 0 1 Y N N 18.234 -11.437 -2.368  -4.688 -1.405 0.124  C10 5ZX 13 
5ZX C11 C12 C 0 1 Y N N 17.420 -12.517 -2.032  -5.322 -0.177 0.184  C11 5ZX 14 
5ZX S14 S1  S 0 1 Y N N 21.891 -13.471 -7.994  2.085  -1.864 0.223  S14 5ZX 15 
5ZX N16 N1  N 0 1 N N N 22.270 -14.486 -10.593 4.788  -1.423 -0.346 N16 5ZX 16 
5ZX N17 N2  N 0 1 Y N N 20.804 -12.616 -10.030 3.215  0.349  -0.138 N17 5ZX 17 
5ZX H1  H1  H 0 1 N N N 17.538 -14.158 -4.985  -2.692 1.822  -0.497 H1  5ZX 18 
5ZX H2  H2  H 0 1 N N N 16.570 -14.355 -2.728  -5.102 1.941  -0.005 H2  5ZX 19 
5ZX H3  H3  H 0 1 N N N 18.461 -9.187  -9.023  1.945  3.960  -0.113 H3  5ZX 20 
5ZX H4  H4  H 0 1 N N N 21.249 -11.817 -5.606  -0.633 -1.157 1.268  H4  5ZX 21 
5ZX H5  H5  H 0 1 N N N 20.350 -10.484 -6.407  -0.572 0.617  1.145  H5  5ZX 22 
5ZX H6  H6  H 0 1 N N N 18.380 -11.793 -6.651  -0.860 0.456  -1.313 H6  5ZX 23 
5ZX H7  H7  H 0 1 N N N 19.265 -13.326 -6.341  -0.922 -1.319 -1.189 H7  5ZX 24 
5ZX H8  H8  H 0 1 N N N 19.422 -10.472 -3.887  -2.839 -2.429 -0.195 H8  5ZX 25 
5ZX H9  H9  H 0 1 N N N 18.429 -10.672 -1.631  -5.249 -2.311 0.297  H9  5ZX 26 
5ZX H10 H10 H 0 1 N N N 16.978 -12.585 -1.049  -6.378 -0.126 0.400  H10 5ZX 27 
5ZX H11 H11 H 0 1 N N N 21.947 -14.300 -11.521 4.933  -2.381 -0.319 H11 5ZX 28 
5ZX H12 H12 H 0 1 N N N 23.264 -14.381 -10.559 5.529  -0.825 -0.529 H12 5ZX 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 
5ZX N16 C15 SING N N 1  
5ZX O01 C02 DOUB N N 2  
5ZX N17 C15 DOUB Y N 3  
5ZX N17 C04 SING Y N 4  
5ZX C15 S14 SING Y N 5  
5ZX C02 C04 SING N N 6  
5ZX C02 O03 SING N N 7  
5ZX C04 C05 DOUB Y N 8  
5ZX S14 C05 SING Y N 9  
5ZX C05 C06 SING N N 10 
5ZX C06 C07 SING N N 11 
5ZX C07 C08 SING N N 12 
5ZX C08 C13 DOUB Y N 13 
5ZX C08 C09 SING Y N 14 
5ZX C13 C12 SING Y N 15 
5ZX C09 C10 DOUB Y N 16 
5ZX C12 C11 DOUB Y N 17 
5ZX C10 C11 SING Y N 18 
5ZX C13 H1  SING N N 19 
5ZX C12 H2  SING N N 20 
5ZX O03 H3  SING N N 21 
5ZX C06 H4  SING N N 22 
5ZX C06 H5  SING N N 23 
5ZX C07 H6  SING N N 24 
5ZX C07 H7  SING N N 25 
5ZX C09 H8  SING N N 26 
5ZX C10 H9  SING N N 27 
5ZX C11 H10 SING N N 28 
5ZX N16 H11 SING N N 29 
5ZX N16 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 
5ZX InChI            InChI                1.06  "InChI=1S/C12H12N2O2S/c13-12-14-10(11(15)16)9(17-12)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,14)(H,15,16)" 
5ZX InChIKey         InChI                1.06  JARXXMAFINZHLY-UHFFFAOYSA-N                                                                            
5ZX SMILES_CANONICAL CACTVS               3.385 "Nc1sc(CCc2ccccc2)c(n1)C(O)=O"                                                                         
5ZX SMILES           CACTVS               3.385 "Nc1sc(CCc2ccccc2)c(n1)C(O)=O"                                                                         
5ZX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCc2c(nc(s2)N)C(=O)O"                                                                       
5ZX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCc2c(nc(s2)N)C(=O)O"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           5ZX 
_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-phenylethyl)-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 
5ZX "Create component" 2023-01-10 PDBC 
5ZX "Initial release"  2023-11-01 RCSB 
# 
