data_3CT
# 
_chem_comp.id                                    3CT 
_chem_comp.name                                  3-chloro-L-tyrosine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-12-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        215.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3CT 
_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        3WNA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
3CT N   N   N  0 1 N N N Y Y N 31.599 5.859  -32.094 -1.854 1.290  -0.972 N   3CT 1  
3CT CA  CA  C  0 1 N N S Y N N 30.165 5.764  -32.055 -2.318 0.009  -0.423 CA  3CT 2  
3CT CB  CB  C  0 1 N N N N N N 29.618 5.233  -33.336 -1.519 -0.324 0.839  CB  3CT 3  
3CT CG  CG  C  0 1 Y N N N N N 30.116 3.891  -33.793 -0.074 -0.547 0.475  CG  3CT 4  
3CT CD2 CD2 C  0 1 Y N N N N N 29.489 2.710  -33.381 0.810  0.516  0.475  CD2 3CT 5  
3CT CE2 CE2 C  0 1 Y N N N N N 29.930 1.459  -33.829 2.136  0.314  0.142  CE2 3CT 6  
3CT CL  CL  CL 0 0 N N N N N N 29.261 0.172  -33.367 3.245  1.650  0.143  CL  3CT 7  
3CT CZ  CZ  C  0 1 Y N N N N N 31.001 1.426  -34.727 2.579  -0.958 -0.193 CZ  3CT 8  
3CT OH  OH  O  0 1 N N N N N N 31.471 0.225  -35.203 3.883  -1.160 -0.521 OH  3CT 9  
3CT CE1 CE1 C  0 1 Y N N N N N 31.624 2.599  -35.142 1.691  -2.022 -0.193 CE1 3CT 10 
3CT CD1 CD1 C  0 1 Y N N N N N 31.173 3.830  -34.691 0.367  -1.815 0.146  CD1 3CT 11 
3CT C   C   C  0 1 N N N Y N Y 29.720 4.897  -30.926 -3.782 0.111  -0.079 C   3CT 12 
3CT O   O   O  0 1 N N N Y N Y 30.508 4.110  -30.431 -4.291 1.195  0.079  O   3CT 13 
3CT OXT OXT O  0 1 N Y N Y N Y 28.460 5.030  -30.517 -4.519 -1.003 0.054  OXT 3CT 14 
3CT H   H   H  0 1 N N N Y Y N 31.934 6.217  -31.222 -2.321 1.501  -1.841 H   3CT 15 
3CT H2  H2  H  0 1 N Y N Y Y N 31.989 4.952  -32.253 -1.978 2.036  -0.304 H2  3CT 16 
3CT HA  HA  H  0 1 N N N Y N N 29.748 6.770  -31.897 -2.173 -0.778 -1.163 HA  3CT 17 
3CT HB2 HB2 H  0 1 N N N N N N 29.858 5.961  -34.125 -1.593 0.503  1.545  HB2 3CT 18 
3CT HB3 HB3 H  0 1 N N N N N N 28.526 5.160  -33.224 -1.922 -1.228 1.296  HB3 3CT 19 
3CT HD2 HD2 H  0 1 N N N N N N 28.649 2.764  -32.705 0.463  1.506  0.736  HD2 3CT 20 
3CT HH  HH  H  0 1 N N N N N N 30.955 -0.484 -34.839 4.449  -1.376 0.232  HH  3CT 21 
3CT HE1 HE1 H  0 1 N N N N N N 32.464 2.550  -35.819 2.033  -3.013 -0.454 HE1 3CT 22 
3CT HD1 HD1 H  0 1 N N N N N N 31.643 4.739  -35.037 -0.326 -2.644 0.147  HD1 3CT 23 
3CT HXT HXT H  0 1 N Y N Y N Y 28.294 4.428  -29.802 -5.453 -0.887 0.275  HXT 3CT 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 
3CT OH  CZ  SING N N 1  
3CT CE1 CZ  DOUB Y N 2  
3CT CE1 CD1 SING Y N 3  
3CT CZ  CE2 SING Y N 4  
3CT CD1 CG  DOUB Y N 5  
3CT CE2 CD2 DOUB Y N 6  
3CT CE2 CL  SING N N 7  
3CT CG  CD2 SING Y N 8  
3CT CG  CB  SING N N 9  
3CT CB  CA  SING N N 10 
3CT N   CA  SING N N 11 
3CT CA  C   SING N N 12 
3CT C   O   DOUB N N 13 
3CT C   OXT SING N N 14 
3CT N   H   SING N N 15 
3CT N   H2  SING N N 16 
3CT CA  HA  SING N N 17 
3CT CB  HB2 SING N N 18 
3CT CB  HB3 SING N N 19 
3CT CD2 HD2 SING N N 20 
3CT OH  HH  SING N N 21 
3CT CE1 HE1 SING N N 22 
3CT CD1 HD1 SING N N 23 
3CT 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 
3CT SMILES           ACDLabs              12.01 "Clc1cc(ccc1O)CC(C(=O)O)N"                                                                      
3CT InChI            InChI                1.03  "InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" 
3CT InChIKey         InChI                1.03  ACWBBAGYTKWBCD-ZETCQYMHSA-N                                                                     
3CT SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O"                                                               
3CT SMILES           CACTVS               3.385 "N[CH](Cc1ccc(O)c(Cl)c1)C(O)=O"                                                                 
3CT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O"                                                               
3CT SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1CC(C(=O)O)N)Cl)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 
3CT "SYSTEMATIC NAME" ACDLabs              12.01 3-chloro-L-tyrosine                                             
3CT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)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 
3CT "Create component" 2013-12-18 PDBJ 
3CT "Initial release"  2015-08-19 RCSB 
3CT "Modify backbone"  2023-11-03 PDBE 
# 
