data_HJY
# 
_chem_comp.id                                    HJY 
_chem_comp.name                                  4-iodo-N-methyl-D-phenylalanine 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H12 I N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-09 
_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                        305.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HJY 
_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        6E00 
_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 
HJY CN   CN   C 0 1 N N N N N N 5.010  85.582 74.532 -3.585 -2.215 -1.188 CN   HJY 1  
HJY N    N    N 0 1 N N N Y Y N 5.737  86.642 75.237 -3.359 -1.423 0.029  N    HJY 2  
HJY CA   CA   C 0 1 N N R Y N N 7.165  86.373 75.388 -3.583 0.006  -0.224 CA   HJY 3  
HJY CB   CB   C 0 1 N N N N N N 7.802  87.377 76.364 -2.792 0.834  0.791  CB   HJY 4  
HJY CG   CG   C 0 1 Y N N N N N 9.309  87.328 76.314 -1.317 0.618  0.575  CG   HJY 5  
HJY CD1  CD1  C 0 1 Y N N N N N 9.978  86.138 76.554 -0.617 1.438  -0.291 CD1  HJY 6  
HJY CE1  CE1  C 0 1 Y N N N N N 11.358 86.061 76.481 0.736  1.239  -0.489 CE1  HJY 7  
HJY CZ   CZ   C 0 1 Y N N N N N 12.083 87.188 76.147 1.391  0.221  0.179  CZ   HJY 8  
HJY I    I    I 0 1 N N N N N N 14.180 87.064 76.025 3.442  -0.080 -0.120 I    HJY 9  
HJY CE2  CE2  C 0 1 Y N N N N N 11.439 88.387 75.893 0.691  -0.599 1.046  CE2  HJY 10 
HJY CD2  CD2  C 0 1 Y N N N N N 10.055 88.446 75.973 -0.661 -0.397 1.248  CD2  HJY 11 
HJY C    C    C 0 1 N N N Y N Y 7.937  86.416 74.067 -5.052 0.316  -0.090 C    HJY 12 
HJY O    O    O 0 1 N N N Y N Y 7.915  87.419 73.353 -5.752 -0.371 0.614  O    HJY 13 
HJY HN12 HN12 H 0 0 N N N N N N 3.947  85.853 74.457 -4.618 -2.094 -1.513 HN12 HJY 14 
HJY HN13 HN13 H 0 0 N N N N N N 5.429  85.459 73.522 -2.913 -1.872 -1.975 HN13 HJY 15 
HJY HN11 HN11 H 0 0 N N N N N N 5.109  84.638 75.088 -3.391 -3.267 -0.978 HN11 HJY 16 
HJY H    H2   H 0 1 N N N Y Y N 5.628  87.494 74.725 -3.938 -1.751 0.787  H2   HJY 17 
HJY HA   HA   H 0 1 N N N Y N N 7.289  85.367 75.816 -3.250 0.253  -1.233 HA   HJY 18 
HJY HB1  HB1  H 0 1 N N N N N N 7.470  88.391 76.098 -3.027 1.890  0.660  HB1  HJY 19 
HJY HB2  HB2  H 0 1 N N N N N N 7.472  87.139 77.386 -3.061 0.524  1.801  HB2  HJY 20 
HJY HD1  HD1  H 0 1 N N N N N N 9.411  85.253 76.803 -1.128 2.233  -0.813 HD1  HJY 21 
HJY HE1  HE1  H 0 1 N N N N N N 11.863 85.128 76.683 1.283  1.879  -1.166 HE1  HJY 22 
HJY HE2  HE2  H 0 1 N N N N N N 12.008 89.268 75.635 1.203  -1.392 1.571  HE2  HJY 23 
HJY HD2  HD2  H 0 1 N N N N N N 9.550  89.378 75.766 -1.208 -1.037 1.924  HD2  HJY 24 
HJY OXT  OXT  O 0 1 N Y N Y N Y 8.484  85.593 73.770 -5.582 1.355  -0.754 OXT  HJY 25 
HJY HXT  HXT  H 0 1 N Y N Y N Y 8.902  85.774 72.936 -6.528 1.515  -0.636 HXT  HJY 26 
# 
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 
HJY O   C    DOUB N N 1  
HJY C   CA   SING N N 2  
HJY CN  N    SING N N 3  
HJY N   CA   SING N N 4  
HJY CA  CB   SING N N 5  
HJY CE2 CD2  DOUB Y N 6  
HJY CE2 CZ   SING Y N 7  
HJY CD2 CG   SING Y N 8  
HJY I   CZ   SING N N 9  
HJY CZ  CE1  DOUB Y N 10 
HJY CG  CB   SING N N 11 
HJY CG  CD1  DOUB Y N 12 
HJY CE1 CD1  SING Y N 13 
HJY CN  HN12 SING N N 14 
HJY CN  HN13 SING N N 15 
HJY CN  HN11 SING N N 16 
HJY N   H    SING N N 17 
HJY CA  HA   SING N N 18 
HJY CB  HB1  SING N N 19 
HJY CB  HB2  SING N N 20 
HJY CD1 HD1  SING N N 21 
HJY CE1 HE1  SING N N 22 
HJY CE2 HE2  SING N N 23 
HJY CD2 HD2  SING N N 24 
HJY C   OXT  SING N N 25 
HJY OXT HXT  SING N N 26 
# 
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 
HJY SMILES           ACDLabs              12.01 "CNC(Cc1ccc(I)cc1)C(O)=O"                                                                        
HJY InChI            InChI                1.03  "InChI=1S/C10H12INO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m1/s1" 
HJY InChIKey         InChI                1.03  CAHSXUAIDOEVFH-SECBINFHSA-N                                                                      
HJY SMILES_CANONICAL CACTVS               3.385 "CN[C@H](Cc1ccc(I)cc1)C(O)=O"                                                                    
HJY SMILES           CACTVS               3.385 "CN[CH](Cc1ccc(I)cc1)C(O)=O"                                                                     
HJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN[C@H](Cc1ccc(cc1)I)C(=O)O"                                                                    
HJY SMILES           "OpenEye OEToolkits" 2.0.6 "CNC(Cc1ccc(cc1)I)C(=O)O"                                                                        
# 
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 
HJY "SYSTEMATIC NAME" ACDLabs              12.01 4-iodo-N-methyl-D-phenylalanine                          
HJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-3-(4-iodophenyl)-2-(methylamino)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 
HJY "Create component" 2018-07-09 RCSB 
HJY "Initial release"  2018-10-17 RCSB 
HJY "Modify backbone"  2023-11-03 PDBE 
HJY "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 HJY DPN Methylation "Named protein modification" "Amino-acid backbone"   N-terminal ? ? ? ? 
2 HJY DPN Iodination  "Named protein modification" "Amino-acid side chain" N-terminal ? ? ? ? 
# 
