data_5CW
# 
_chem_comp.id                                    5CW 
_chem_comp.name                                  5-chloro-L-tryptophan 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H11 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-12-09 
_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                        238.670 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     5CW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2MH5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
5CW N   N   N  0 1 N N N Y Y N -4.169 61.365 14.835 1.563  1.089  1.042  N   5CW 1  
5CW CA  CA  C  0 1 N N S Y N N -2.714 61.001 14.893 2.479  0.105  0.450  CA  5CW 2  
5CW C   C   C  0 1 N N N Y N Y -2.104 61.512 16.186 3.774  0.782  0.082  C   5CW 3  
5CW O   O   O  0 1 N N N Y N Y -1.020 62.057 16.243 3.811  1.982  -0.055 O   5CW 4  
5CW CB  CB  C  0 1 N N N N N N -1.956 61.651 13.727 1.842  -0.494 -0.806 CB  5CW 5  
5CW CG  CG  C  0 1 Y N N N N N -2.450 61.075 12.446 0.612  -1.275 -0.421 CG  5CW 6  
5CW CD1 CD1 C  0 1 Y N N N N N -3.356 60.040 12.290 0.544  -2.595 -0.189 CD1 5CW 7  
5CW CD2 CD2 C  0 1 Y N N N N N -2.057 61.492 11.163 -0.736 -0.736 -0.224 CD2 5CW 8  
5CW CE2 CE2 C  0 1 Y N N N N N -2.709 60.726 10.277 -1.546 -1.832 0.123  CE2 5CW 9  
5CW CE3 CE3 C  0 1 Y N N N N N -1.168 62.486 10.770 -1.293 0.541  -0.312 CE3 5CW 10 
5CW NE1 NE1 N  0 1 Y N N N N N -3.515 59.855 10.916 -0.738 -2.947 0.135  NE1 5CW 11 
5CW CZ2 CZ2 C  0 1 Y N N N N N -2.533 60.864 8.908  -2.900 -1.629 0.372  CZ2 5CW 12 
5CW CZ3 CZ3 C  0 1 Y N N N N N -0.964 62.669 9.396  -2.625 0.720  -0.060 CZ3 5CW 13 
5CW CH2 CH2 C  0 1 Y N N N N N -1.644 61.857 8.462  -3.430 -0.361 0.277  CH2 5CW 14 
5CW CL1 CL1 CL 0 0 N N N N N N 0.118  63.904 8.855  -3.317 2.308  -0.170 CL1 5CW 15 
5CW H   H   H  0 1 N N N Y Y N -4.651 60.936 15.599 1.365  1.835  0.392  H   5CW 16 
5CW H2  H2  H  0 1 N Y N Y Y N -4.267 62.358 14.895 0.711  0.648  1.356  H2  5CW 17 
5CW HA  HA  H  0 1 N N N Y N N -2.600 59.908 14.838 2.675  -0.688 1.171  HA  5CW 18 
5CW HB2 HB2 H  0 1 N N N N N N -0.879 61.451 13.830 1.564  0.308  -1.490 HB2 5CW 19 
5CW HB3 HB3 H  0 1 N N N N N N -2.130 62.737 13.734 2.555  -1.157 -1.294 HB3 5CW 20 
5CW HD1 HD1 H  0 1 N N N N N N -3.844 59.485 13.077 1.378  -3.279 -0.250 HD1 5CW 21 
5CW HE3 HE3 H  0 1 N N N N N N -0.653 63.095 11.498 -0.674 1.385  -0.577 HE3 5CW 22 
5CW HE1 HE1 H  0 1 N N N N N N -4.122 59.191 10.480 -1.033 -3.848 0.342  HE1 5CW 23 
5CW HZ2 HZ2 H  0 1 N N N N N N -3.060 60.231 8.210  -3.533 -2.462 0.639  HZ2 5CW 24 
5CW HH2 HH2 H  0 1 N N N N N N -1.481 61.999 7.404  -4.481 -0.205 0.471  HH2 5CW 25 
5CW OXT OXT O  0 1 N Y N Y N Y ?      ?      ?      4.886  0.052  -0.094 OXT 5CW 26 
5CW HXT HXT H  0 1 N Y N Y N Y ?      ?      ?      5.693  0.531  -0.329 HXT 5CW 27 
# 
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 
5CW CH2 CZ2 DOUB Y N 1  
5CW CH2 CZ3 SING Y N 2  
5CW CL1 CZ3 SING N N 3  
5CW CZ2 CE2 SING Y N 4  
5CW CZ3 CE3 DOUB Y N 5  
5CW CE2 NE1 SING Y N 6  
5CW CE2 CD2 DOUB Y N 7  
5CW CE3 CD2 SING Y N 8  
5CW NE1 CD1 SING Y N 9  
5CW CD2 CG  SING Y N 10 
5CW CD1 CG  DOUB Y N 11 
5CW CG  CB  SING N N 12 
5CW CB  CA  SING N N 13 
5CW N   CA  SING N N 14 
5CW CA  C   SING N N 15 
5CW C   O   DOUB N N 16 
5CW N   H   SING N N 17 
5CW N   H2  SING N N 18 
5CW CA  HA  SING N N 19 
5CW CB  HB2 SING N N 20 
5CW CB  HB3 SING N N 21 
5CW CD1 HD1 SING N N 22 
5CW CE3 HE3 SING N N 23 
5CW NE1 HE1 SING N N 24 
5CW CZ2 HZ2 SING N N 25 
5CW CH2 HH2 SING N N 26 
5CW C   OXT SING N N 27 
5CW OXT HXT SING N N 28 
# 
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 
5CW SMILES           ACDLabs              12.01 "O=C(O)C(N)Cc2c1cc(Cl)ccc1nc2"                                                                                 
5CW InChI            InChI                1.03  "InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1" 
5CW InChIKey         InChI                1.03  TUKKZLIDCNWKIN-VIFPVBQESA-N                                                                                    
5CW SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(O)=O"                                                                         
5CW SMILES           CACTVS               3.385 "N[CH](Cc1c[nH]c2ccc(Cl)cc12)C(O)=O"                                                                           
5CW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c(c[nH]2)C[C@@H](C(=O)O)N"                                                                       
5CW SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c(c[nH]2)CC(C(=O)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 
5CW "SYSTEMATIC NAME" ACDLabs              12.01 5-chloro-L-tryptophan                                       
5CW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(5-chloranyl-1H-indol-3-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 
5CW "Create component" 2013-12-09 RCSB 
5CW "Initial release"  2014-03-05 RCSB 
5CW "Modify backbone"  2023-11-03 PDBE 
# 
