data_4IN
# 
_chem_comp.id                                    4IN 
_chem_comp.name                                  4-AMINO-L-TRYPTOPHAN 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         "2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-15 
_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                        219.240 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     4IN 
_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        1OXF 
_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 
4IN N    N    N 0 1 N N N Y Y N -1.257 67.478 -8.039  -2.101 -1.429 1.179  N    4IN 1  
4IN CA   CA   C 0 1 N N S Y N N -1.149 66.118 -7.510  -1.951 -0.182 0.417  CA   4IN 2  
4IN CB   CB   C 0 1 N N N N N N -0.890 65.110 -8.643  -1.195 -0.467 -0.882 CB   4IN 3  
4IN CG   CG   C 0 1 Y N N N N N -2.086 64.752 -9.425  0.213  -0.899 -0.561 CG   4IN 4  
4IN CD1  CD1  C 0 1 Y N N N N N -2.376 65.141 -10.700 0.675  -2.158 -0.535 CD1  4IN 5  
4IN NE1  NE1  N 0 1 Y N N N N N -3.567 64.588 -11.104 2.004  -2.160 -0.203 NE1  4IN 6  
4IN CE2  CE2  C 0 1 Y N N N N N -4.073 63.820 -10.087 2.438  -0.868 -0.003 CE2  4IN 7  
4IN CZ2  CZ2  C 0 1 Y N N N N N -5.250 63.063 -10.028 3.668  -0.316 0.344  CZ2  4IN 8  
4IN CH2  CH2  C 0 1 Y N N N N N -5.516 62.384 -8.861  3.799  1.049  0.474  CH2  4IN 9  
4IN CZ3  CZ3  C 0 1 Y N N N N N -4.643 62.445 -7.770  2.715  1.889  0.263  CZ3  4IN 10 
4IN CE3  CE3  C 0 1 Y N N N N N -3.463 63.198 -7.830  1.482  1.364  -0.082 CE3  4IN 11 
4IN N16  N16  N 0 1 N N N N N N -2.650 63.208 -6.710  0.393  2.210  -0.294 N16  4IN 12 
4IN CD2  CD2  C 0 1 Y N N N N N -3.169 63.900 -9.009  1.337  -0.023 -0.223 CD2  4IN 13 
4IN C    C    C 0 1 N N N Y N Y -0.048 65.989 -6.452  -3.313 0.376  0.094  C    4IN 14 
4IN OXT  OXT  O 0 1 N Y N Y N Y ?      ?      ?       -3.447 1.672  -0.229 OXT  4IN 15 
4IN O    O    O 0 1 N N N Y N Y -0.233 65.312 -5.442  -4.283 -0.342 0.126  O    4IN 16 
4IN H    H    H 0 1 N N N Y Y N -1.425 68.116 -7.288  -2.521 -1.254 2.080  H    4IN 17 
4IN H2   H2   H 0 1 N Y N Y Y N -0.405 67.724 -8.501  -2.633 -2.109 0.658  H2   4IN 18 
4IN HA   HA   H 0 1 N N N Y N N -2.112 65.893 -7.027  -1.393 0.542  1.011  HA   4IN 19 
4IN HB2  HB2  H 0 1 N N N N N N -0.158 65.557 -9.332  -1.702 -1.260 -1.431 HB2  4IN 20 
4IN HB3  HB3  H 0 1 N N N N N N -0.495 64.189 -8.191  -1.167 0.437  -1.492 HB3  4IN 21 
4IN HD1  HD1  H 0 1 N N N N N N -1.759 65.790 -11.304 0.087  -3.039 -0.744 HD1  4IN 22 
4IN HE1  HE1  H 0 1 N N N N N N -3.996 64.724 -11.997 2.557  -2.953 -0.121 HE1  4IN 23 
4IN HZ2  HZ2  H 0 1 N N N N N N -5.925 63.014 -10.869 4.519  -0.958 0.511  HZ2  4IN 24 
4IN HH2  HH2  H 0 1 N N N N N N -6.416 61.792 -8.786  4.756  1.470  0.744  HH2  4IN 25 
4IN HZ3  HZ3  H 0 1 N N N N N N -4.882 61.903 -6.867  2.834  2.957  0.369  HZ3  4IN 26 
4IN H161 H161 H 0 0 N N N N N N -1.848 63.779 -6.885  0.477  3.162  -0.125 H161 4IN 27 
4IN H162 H162 H 0 0 N N N N N N -3.159 63.578 -5.932  -0.449 1.847  -0.610 H162 4IN 28 
4IN HXT  HO1  H 0 1 N Y N Y N Y ?      ?      ?       -4.341 1.985  -0.428 HO1  4IN 29 
# 
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 
4IN N   CA   SING N N 1  
4IN N   H    SING N N 2  
4IN N   H2   SING N N 3  
4IN CA  CB   SING N N 4  
4IN CA  C    SING N N 5  
4IN CA  HA   SING N N 6  
4IN CB  CG   SING N N 7  
4IN CB  HB2  SING N N 8  
4IN CB  HB3  SING N N 9  
4IN CG  CD1  DOUB Y N 10 
4IN CG  CD2  SING Y N 11 
4IN CD1 NE1  SING Y N 12 
4IN CD1 HD1  SING N N 13 
4IN NE1 CE2  SING Y N 14 
4IN NE1 HE1  SING N N 15 
4IN CE2 CZ2  DOUB Y N 16 
4IN CE2 CD2  SING Y N 17 
4IN CZ2 CH2  SING Y N 18 
4IN CZ2 HZ2  SING N N 19 
4IN CH2 CZ3  DOUB Y N 20 
4IN CH2 HH2  SING N N 21 
4IN CZ3 CE3  SING Y N 22 
4IN CZ3 HZ3  SING N N 23 
4IN CE3 N16  SING N N 24 
4IN CE3 CD2  DOUB Y N 25 
4IN N16 H161 SING N N 26 
4IN N16 H162 SING N N 27 
4IN C   OXT  SING N N 28 
4IN C   O    DOUB N N 29 
4IN OXT HXT  SING N N 30 
# 
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 
4IN SMILES           ACDLabs              12.01 "O=C(O)C(N)Cc2c1c(cccc1nc2)N"                                                                                
4IN SMILES_CANONICAL CACTVS               3.370 "N[C@@H](Cc1c[nH]c2cccc(N)c12)C(O)=O"                                                                        
4IN SMILES           CACTVS               3.370 "N[CH](Cc1c[nH]c2cccc(N)c12)C(O)=O"                                                                          
4IN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c2c(c1)[nH]cc2C[C@@H](C(=O)O)N)N"                                                                      
4IN SMILES           "OpenEye OEToolkits" 1.7.2 "c1cc(c2c(c1)[nH]cc2CC(C(=O)O)N)N"                                                                           
4IN InChI            InChI                1.03  "InChI=1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1" 
4IN InChIKey         InChI                1.03  JUDQOTGDEFNIKF-QMMMGPOBSA-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 
4IN "SYSTEMATIC NAME" ACDLabs              12.01 4-amino-L-tryptophan                                     
4IN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-3-(4-azanyl-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 
4IN "Create component"       2003-04-15 RCSB 
4IN "Modify one letter code" 2011-04-28 RCSB 
4IN "Modify descriptor"      2011-06-04 RCSB 
4IN "Modify synonyms"        2021-03-01 PDBE 
4IN "Modify backbone"        2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      4IN 
_pdbx_chem_comp_synonyms.name         "2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
