data_A1IHG
# 
_chem_comp.id                                    A1IHG 
_chem_comp.name                                  "(S)-2-amino-3-(9-oxo-9H-thioxanthen-2-yl)propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H13 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         "(2S)-2-azanyl-3-(9-oxidanylidenethioxanthen-2-yl)propanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-08 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        299.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHG 
_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        9FYV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IHG N    N1  N 0 1 N N N Y Y N 18.175 -0.081 -8.903  -3.105 1.458  -0.935 N    A1IHG 1  
A1IHG CA   C1  C 0 1 N N S N Y N 17.767 -0.973 -10.004 -3.792 0.210  -0.578 CA   A1IHG 2  
A1IHG C    C2  C 0 1 N N N N Y Y 16.341 -1.567 -9.786  -5.268 0.474  -0.426 C    A1IHG 3  
A1IHG OXT  O1  O 0 1 N Y N N Y Y 16.182 -2.843 -9.660  -6.142 -0.541 -0.502 OXT  A1IHG 4  
A1IHG CB   C3  C 0 1 N N N N N N 18.785 -2.133 -10.208 -3.230 -0.323 0.741  CB   A1IHG 5  
A1IHG CG   C4  C 0 1 Y N N N N N 19.081 -2.415 -11.686 -1.784 -0.702 0.555  CG   A1IHG 6  
A1IHG CD1  C5  C 0 1 Y N N N N N 20.394 -2.266 -12.188 -1.451 -1.990 0.156  CD1  A1IHG 7  
A1IHG CE1  C6  C 0 1 Y N N N N N 20.662 -2.513 -13.556 -0.135 -2.349 -0.010 CE1  A1IHG 8  
A1IHG CZ   C7  C 0 1 Y N N N N N 19.612 -2.903 -14.428 0.891  -1.423 0.217  CZ   A1IHG 9  
A1IHG CE2  C8  C 0 1 Y N N N N N 18.287 -3.058 -13.985 0.552  -0.123 0.608  CE2  A1IHG 10 
A1IHG C09  C9  C 0 1 N N N N N N 17.213 -3.486 -15.005 1.581  0.896  0.837  C09  A1IHG 11 
A1IHG C10  C10 C 0 1 Y N N N N N 17.260 -3.579 -16.587 2.892  0.801  0.189  C10  A1IHG 12 
A1IHG C11  C11 C 0 1 Y N N N N N 16.120 -3.784 -17.427 3.638  1.974  -0.005 C11  A1IHG 13 
A1IHG C12  C12 C 0 1 Y N N N N N 16.228 -3.856 -18.843 4.856  1.921  -0.617 C12  A1IHG 14 
A1IHG C13  C13 C 0 1 Y N N N N N 17.497 -3.731 -19.468 5.367  0.706  -1.053 C13  A1IHG 15 
A1IHG C14  C14 C 0 1 Y N N N N N 18.636 -3.534 -18.655 4.656  -0.455 -0.868 C14  A1IHG 16 
A1IHG C15  C15 C 0 1 Y N N N N N 18.496 -3.456 -17.234 3.406  -0.428 -0.236 C15  A1IHG 17 
A1IHG CD2  C16 C 0 1 Y N N N N N 18.048 -2.799 -12.593 -0.796 0.228  0.775  CD2  A1IHG 18 
A1IHG O17  O2  O 0 1 N N N N N N 16.106 -3.827 -14.510 1.343  1.834  1.576  O17  A1IHG 19 
A1IHG S16  S1  S 0 1 N N N N N N 19.989 -3.209 -16.206 2.552  -1.942 0.000  S16  A1IHG 20 
A1IHG H2   H1  H 0 1 N Y N Y Y N 17.501 0.651  -8.799  -3.412 1.796  -1.834 H2   A1IHG 21 
A1IHG H    H2  H 0 1 N N N Y Y N 18.231 -0.605 -8.053  -3.236 2.160  -0.221 H    A1IHG 22 
A1IHG HA   H4  H 0 1 N N N N Y N 17.742 -0.388 -10.935 -3.634 -0.529 -1.365 HA   A1IHG 23 
A1IHG HXT  H7  H 0 1 N Y N N Y Y 15.258 -3.038 -9.553  -7.079 -0.322 -0.398 HXT  A1IHG 24 
A1IHG HB3  H8  H 0 1 N N N N N N 18.373 -3.046 -9.752  -3.307 0.450  1.507  HB3  A1IHG 25 
A1IHG HB2  H9  H 0 1 N N N N N N 19.727 -1.866 -9.706  -3.799 -1.199 1.051  HB2  A1IHG 26 
A1IHG HD1  H10 H 0 1 N N N N N N 21.193 -1.964 -11.528 -2.232 -2.714 -0.025 HD1  A1IHG 27 
A1IHG HE1  H11 H 0 1 N N N N N N 21.667 -2.405 -13.937 0.111  -3.355 -0.318 HE1  A1IHG 28 
A1IHG H111 H12 H 0 0 N N N N N N 15.146 -3.887 -16.971 3.246  2.923  0.331  H111 A1IHG 29 
A1IHG H121 H13 H 0 0 N N N N N N 15.343 -4.006 -19.444 5.425  2.827  -0.762 H121 A1IHG 30 
A1IHG H131 H14 H 0 0 N N N N N N 17.590 -3.785 -20.543 6.329  0.673  -1.542 H131 A1IHG 31 
A1IHG H141 H15 H 0 0 N N N N N N 19.613 -3.442 -19.107 5.063  -1.394 -1.212 H141 A1IHG 32 
A1IHG HD2  H16 H 0 1 N N N N N N 17.041 -2.899 -12.215 -1.059 1.229  1.082  HD2  A1IHG 33 
A1IHG O    O3  O 0 1 N N N N Y Y 15.318 -0.704 -9.761  -5.663 1.600  -0.236 O    A1IHG 34 
# 
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 
A1IHG CA  N    SING N N 1  
A1IHG CG  CB   SING N N 2  
A1IHG CD1 CG   DOUB Y N 3  
A1IHG CE1 CD1  SING Y N 4  
A1IHG CZ  CE1  DOUB Y N 5  
A1IHG CE2 CZ   SING Y N 6  
A1IHG C12 C11  DOUB Y N 7  
A1IHG C13 C12  SING Y N 8  
A1IHG C14 C13  DOUB Y N 9  
A1IHG C11 C10  SING Y N 10 
A1IHG C15 C10  DOUB Y N 11 
A1IHG S16 C15  SING N N 12 
A1IHG C10 C09  SING N N 13 
A1IHG O17 C09  DOUB N N 14 
A1IHG C09 CE2  SING N N 15 
A1IHG CD2 CE2  DOUB Y N 16 
A1IHG CB  CA   SING N N 17 
A1IHG C   CA   SING N N 18 
A1IHG OXT C    SING N N 19 
A1IHG CG  CD2  SING Y N 20 
A1IHG CZ  S16  SING N N 21 
A1IHG C14 C15  SING Y N 22 
A1IHG N   H2   SING N N 23 
A1IHG N   H    SING N N 24 
A1IHG CA  HA   SING N N 25 
A1IHG OXT HXT  SING N N 26 
A1IHG CB  HB3  SING N N 27 
A1IHG CB  HB2  SING N N 28 
A1IHG CD1 HD1  SING N N 29 
A1IHG CE1 HE1  SING N N 30 
A1IHG C11 H111 SING N N 31 
A1IHG C12 H121 SING N N 32 
A1IHG C13 H131 SING N N 33 
A1IHG C14 H141 SING N N 34 
A1IHG CD2 HD2  SING N N 35 
A1IHG C   O    DOUB N N 36 
# 
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 
A1IHG InChI            InChI                1.06  "InChI=1S/C16H13NO3S/c17-12(16(19)20)8-9-5-6-14-11(7-9)15(18)10-3-1-2-4-13(10)21-14/h1-7,12H,8,17H2,(H,19,20)/t12-/m0/s1" 
A1IHG InChIKey         InChI                1.06  PGYDVFPQXDLACU-LBPRGKRZSA-N                                                                                               
A1IHG SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccc2Sc3ccccc3C(=O)c2c1)C(O)=O"                                                                                
A1IHG SMILES           CACTVS               3.385 "N[CH](Cc1ccc2Sc3ccccc3C(=O)c2c1)C(O)=O"                                                                                  
A1IHG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)c3cc(ccc3S2)C[C@@H](C(=O)O)N"                                                                            
A1IHG SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)c3cc(ccc3S2)CC(C(=O)O)N"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IHG 
_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~{S})-2-azanyl-3-(9-oxidanylidenethioxanthen-2-yl)propanoic 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 
A1IHG "Create component" 2024-07-08 PDBE 
A1IHG "Modify PCM"       2024-09-27 PDBE 
A1IHG "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IHG 
_pdbx_chem_comp_synonyms.name         "(2S)-2-azanyl-3-(9-oxidanylidenethioxanthen-2-yl)propanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IHG 
_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" 
_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      ? 
# 
