data_ZT9
# 
_chem_comp.id                                    ZT9 
_chem_comp.name                                  "(2R)-amino(4-methoxyphenyl)ethanethioic O-acid" 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-30 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        197.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZT9 
_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        8GJV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
ZT9 N   N   N 0 1 N N N Y Y N 15.504 9.256  5.756  2.027  1.232  -1.434 N   ZT9 1  
ZT9 CA  CA  C 0 1 N N R Y N N 14.378 8.350  5.587  1.512  -0.083 -1.028 CA  ZT9 2  
ZT9 C   C   C 0 1 N N N Y N Y 13.214 8.679  6.506  2.339  -0.616 0.112  C   ZT9 3  
ZT9 C1  C1  C 0 1 Y N N N N N 13.863 8.287  4.151  0.077  0.054  -0.588 C1  ZT9 4  
ZT9 C2  C2  C 0 1 Y N N N N N 12.645 7.626  3.894  -0.847 -0.915 -0.934 C2  ZT9 5  
ZT9 C3  C3  C 0 1 Y N N N N N 12.141 7.605  2.618  -2.162 -0.791 -0.531 C3  ZT9 6  
ZT9 C4  C4  C 0 1 Y N N N N N 12.846 8.166  1.555  -2.556 0.306  0.222  C4  ZT9 7  
ZT9 C5  C5  C 0 1 Y N N N N N 14.062 8.751  1.808  -1.628 1.276  0.568  C5  ZT9 8  
ZT9 C6  C6  C 0 1 Y N N N N N 14.566 8.866  3.110  -0.312 1.146  0.167  C6  ZT9 9  
ZT9 O4  O4  O 0 1 N N N N N N 12.324 8.135  0.274  -3.852 0.432  0.614  O4  ZT9 10 
ZT9 S   S   S 0 1 N N N Y N Y 12.592 10.207 6.568  3.402  0.331  0.840  S   ZT9 11 
ZT9 C7  C7  C 0 1 N N N N N N 11.653 9.531  -0.053 -4.752 -0.606 0.222  C7  ZT9 12 
ZT9 H   H   H 0 1 N N N Y Y N 15.794 9.253  6.713  1.984  1.889  -0.669 H   ZT9 13 
ZT9 H2  H2  H 0 1 N Y N Y Y N 16.262 8.957  5.177  2.966  1.157  -1.795 H2  ZT9 14 
ZT9 HA  HA1 H 0 1 N N N Y N N 14.719 7.338  5.849  1.568  -0.771 -1.872 HA1 ZT9 15 
ZT9 H21 H21 H 0 1 N N N N N N 12.111 7.139  4.697  -0.540 -1.768 -1.520 H21 ZT9 16 
ZT9 H5  H5  H 0 1 N Y N N N N 11.181 7.146  2.434  -2.884 -1.548 -0.802 H5  ZT9 17 
ZT9 H6  H6  H 0 1 N Y N N N N 14.645 9.132  0.982  -1.932 2.131  1.153  H6  ZT9 18 
ZT9 H61 H61 H 0 1 N N N N N N 15.487 9.397  3.298  0.411  1.901  0.436  H61 ZT9 19 
ZT9 H73 H73 H 0 1 N N N N N N 11.237 9.509  -1.071 -4.781 -0.670 -0.866 H73 ZT9 20 
ZT9 H71 H71 H 0 1 N N N N N N 10.846 9.728  0.668  -4.413 -1.556 0.633  H71 ZT9 21 
ZT9 H72 H72 H 0 1 N N N N N N 12.409 10.327 0.017  -5.750 -0.382 0.599  H72 ZT9 22 
ZT9 OXT OXT O 0 1 N Y N Y N Y 12.721 7.618  7.147  2.183  -1.889 0.518  OXT ZT9 23 
ZT9 HXT HXT H 0 1 N Y N Y N Y 11.955 7.877  7.646  2.736  -2.186 1.254  HXT ZT9 24 
# 
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 
ZT9 C7  O4  SING N N 1  
ZT9 O4  C4  SING N N 2  
ZT9 C4  C5  DOUB Y N 3  
ZT9 C4  C3  SING Y N 4  
ZT9 C5  C6  SING Y N 5  
ZT9 C3  C2  DOUB Y N 6  
ZT9 C6  C1  DOUB Y N 7  
ZT9 C2  C1  SING Y N 8  
ZT9 C1  CA  SING N N 9  
ZT9 CA  N   SING N N 10 
ZT9 CA  C   SING N N 11 
ZT9 C   S   DOUB N N 12 
ZT9 N   H   SING N N 13 
ZT9 N   H2  SING N N 14 
ZT9 CA  HA  SING N N 15 
ZT9 C2  H21 SING N N 16 
ZT9 C3  H5  SING N N 17 
ZT9 C5  H6  SING N N 18 
ZT9 C6  H61 SING N N 19 
ZT9 C7  H73 SING N N 20 
ZT9 C7  H71 SING N N 21 
ZT9 C7  H72 SING N N 22 
ZT9 C   OXT SING N N 23 
ZT9 OXT HXT SING N N 24 
# 
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 
ZT9 SMILES           ACDLabs              12.01 "COc1ccc(cc1)C(N)C(O)=S"                                                                   
ZT9 InChI            InChI                1.06  "InChI=1S/C9H11NO2S/c1-12-7-4-2-6(3-5-7)8(10)9(11)13/h2-5,8H,10H2,1H3,(H,11,13)/t8-/m1/s1" 
ZT9 InChIKey         InChI                1.06  INSVIGJTBISSTF-MRVPVSSYSA-N                                                                
ZT9 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[C@@H](N)C(O)=S"                                                              
ZT9 SMILES           CACTVS               3.385 "COc1ccc(cc1)[CH](N)C(O)=S"                                                                
ZT9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)[C@H](C(=S)O)N"                                                               
ZT9 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C(C(=S)O)N"                                                                   
# 
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 
ZT9 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-amino(4-methoxyphenyl)ethanethioic O-acid"          
ZT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-azanyl-2-(4-methoxyphenyl)ethanethioic O-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 
ZT9 "Create component" 2023-03-30 RCSB 
ZT9 "Initial release"  2023-06-21 RCSB 
ZT9 "Modify backbone"  2023-11-03 PDBE 
ZT9 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZT9 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
