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               ? 
_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                    2009-01-07 
_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                       X 
_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        ? 
_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.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 -1.257 67.478 -8.039  -1.997 4.065  6.008  N    4IN 1  
4IN CA   CA   C 0 1 N N S -1.149 66.118 -7.510  -1.294 2.868  5.621  CA   4IN 2  
4IN CB   CB   C 0 1 N N N -0.890 65.110 -8.643  -2.162 1.615  5.886  CB   4IN 3  
4IN CG   CG   C 0 1 Y N N -2.086 64.752 -9.425  -1.387 0.364  6.027  CG   4IN 4  
4IN CD1  CD1  C 0 1 Y N N -2.376 65.141 -10.700 -1.054 -0.484 4.997  CD1  4IN 5  
4IN NE1  NE1  N 0 1 Y N N -3.567 64.588 -11.104 -0.339 -1.526 5.523  NE1  4IN 6  
4IN CE2  CE2  C 0 1 Y N N -4.073 63.820 -10.087 -0.201 -1.368 6.884  CE2  4IN 7  
4IN CZ2  CZ2  C 0 1 Y N N -5.250 63.063 -10.028 0.445  -2.175 7.827  CZ2  4IN 8  
4IN CH2  CH2  C 0 1 Y N N -5.516 62.384 -8.861  0.423  -1.756 9.160  CH2  4IN 9  
4IN CZ3  CZ3  C 0 1 Y N N -4.643 62.445 -7.770  -0.221 -0.577 9.532  CZ3  4IN 10 
4IN CE3  CE3  C 0 1 Y N N -3.463 63.198 -7.830  -0.863 0.220  8.578  CE3  4IN 11 
4IN N16  N16  N 0 1 N N N -2.650 63.208 -6.710  -1.502 1.405  9.003  N16  4IN 12 
4IN CD2  CD2  C 0 1 Y N N -3.169 63.900 -9.009  -0.853 -0.182 7.228  CD2  4IN 13 
4IN C    C    C 0 1 N N N -0.048 65.989 -6.452  -0.858 2.933  4.164  C    4IN 14 
4IN OXT  O1   O 0 1 N Y N ?      ?      ?       0.329  2.338  3.898  OXT  4IN 15 
4IN O    O    O 0 1 N N N -0.233 65.312 -5.442  -1.522 3.487  3.294  O    4IN 16 
4IN H    1HN  H 0 1 N N N -1.964 67.543 -8.771  -2.305 4.703  5.293  H    4IN 17 
4IN H2   2HN  H 0 1 N Y N -1.429 68.146 -7.288  -1.989 4.345  6.974  H2   4IN 18 
4IN HA   HA   H 0 1 N N N -2.125 65.890 -7.021  -0.380 2.841  6.226  HA   4IN 19 
4IN HB2  1HB  H 0 1 N N N -0.399 64.193 -8.242  -2.767 1.783  6.800  HB2  4IN 20 
4IN HB3  2HB  H 0 1 N N N -0.082 65.481 -9.316  -2.919 1.531  5.079  HB3  4IN 21 
4IN HD1  HD1  H 0 1 N N N -1.742 65.804 -11.313 -1.261 -0.442 3.936  HD1  4IN 22 
4IN HE1  HE1  H 0 1 N N N -4.006 64.726 -12.014 0.034  -2.300 4.991  HE1  4IN 23 
4IN HZ2  HZ2  H 0 1 N N N -5.949 63.003 -10.879 0.947  -3.092 7.538  HZ2  4IN 24 
4IN HH2  HH2  H 0 1 N N N -6.439 61.784 -8.799  0.916  -2.360 9.917  HH2  4IN 25 
4IN HZ3  HZ3  H 0 1 N N N -4.889 61.891 -6.848  -0.218 -0.283 10.580 HZ3  4IN 26 
4IN H161 1H16 H 0 0 N N N -2.424 62.248 -6.450  -2.477 1.382  9.218  H161 4IN 27 
4IN H162 2H16 H 0 0 N N N -1.791 63.756 -6.754  -0.991 2.264  8.991  H162 4IN 28 
4IN HO1  HO1  H 0 1 N N N 0.683  -0.080 0.656   0.612  2.385  2.960  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 HO1  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              10.04 "O=C(O)C(N)Cc2c1c(cccc1nc2)N"                                                                                      
4IN InChI            InChI                1.02b "InChI=1/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/f/h15H" 
4IN InChIKey         InChI                1.02b JUDQOTGDEFNIKF-JZZKEWQUDA                                                                                          
4IN SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c2cccc(N)c12)C(O)=O"                                                                              
4IN SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2cccc(N)c12)C(O)=O"                                                                                
4IN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1)[nH]cc2C[C@@H](C(=O)O)N)N"                                                                            
4IN SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1)[nH]cc2CC(C(=O)O)N)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              10.04 4-amino-L-tryptophan                                   
4IN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid" 
# 
