data_HRP
# 
_chem_comp.id                                    HRP 
_chem_comp.name                                  5-HYDROXY-L-TRYPTOPHAN 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        220.225 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     HRP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YIA 
_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 
HRP N   N   N 0 1 N N N 73.357 -9.583  8.142  -5.533 3.738  5.040  N   HRP 1  
HRP CA  CA  C 0 1 N N R 72.058 -9.146  7.922  -5.164 2.818  3.993  CA  HRP 2  
HRP CB  CB  C 0 1 N N N 71.236 -8.903  9.075  -4.233 1.707  4.538  CB  HRP 3  
HRP CG  CG  C 0 1 Y N N 71.996 -7.854  9.902  -3.859 0.690  3.536  CG  HRP 4  
HRP CD1 CD1 C 0 1 Y N N 71.427 -6.899  10.680 -4.547 -0.472 3.274  CD1 HRP 5  
HRP NE1 NE1 N 0 1 Y N N 72.384 -6.160  11.328 -3.882 -1.142 2.282  NE1 HRP 6  
HRP CE2 CE2 C 0 1 Y N N 73.604 -6.595  10.968 -2.768 -0.432 1.894  CE2 HRP 7  
HRP CZ2 CZ2 C 0 1 Y N N 74.856 -6.175  11.436 -1.802 -0.724 0.925  CZ2 HRP 8  
HRP CH2 CH2 C 0 1 Y N N 75.971 -6.798  10.923 -0.767 0.197  0.745  CH2 HRP 9  
HRP CZ3 CZ3 C 0 1 Y N N 75.871 -7.918  10.037 -0.704 1.364  1.504  CZ3 HRP 10 
HRP CE3 CE3 C 0 1 Y N N 74.613 -8.357  9.607  -1.677 1.644  2.470  CE3 HRP 11 
HRP CD2 CD2 C 0 1 Y N N 73.426 -7.744  10.159 -2.730 0.729  2.669  CD2 HRP 12 
HRP C   C   C 0 1 N N N 71.713 -9.507  6.511  -4.517 3.550  2.826  C   HRP 13 
HRP O   O   O 0 1 N N N 72.549 -9.928  5.781  -3.801 4.535  2.971  O   HRP 14 
HRP OXT OXT O 0 1 N Y N 70.578 -8.925  6.209  -4.786 3.025  1.607  OXT HRP 15 
HRP OX  OX  O 0 1 N N N 76.904 -8.472  9.615  0.319  2.244  1.306  OX  HRP 16 
HRP H   1HN H 0 1 N N N 73.337 -10.420 8.725  -4.839 4.368  5.403  H   HRP 17 
HRP H2  2HN H 0 1 N Y N 73.941 -9.755  7.323  -6.404 3.600  5.525  H2  HRP 18 
HRP HA  HA  H 0 1 N N N 71.695 -8.093  7.872  -6.101 2.389  3.621  HA  HRP 19 
HRP HB2 1HB H 0 1 N N N 70.979 -9.825  9.646  -3.319 2.177  4.953  HB2 HRP 20 
HRP HB3 2HB H 0 1 N N N 70.190 -8.608  8.827  -4.717 1.243  5.423  HB3 HRP 21 
HRP HD1 HD1 H 0 1 N N N 70.339 -6.745  10.773 -5.450 -0.884 3.702  HD1 HRP 22 
HRP HE1 HE1 H 0 1 N N N 72.213 -5.397  11.983 -4.167 -2.029 1.891  HE1 HRP 23 
HRP HZ2 HZ2 H 0 1 N N N 74.961 -5.375  12.188 -1.850 -1.633 0.334  HZ2 HRP 24 
HRP HH2 HH2 H 0 1 N N N 76.953 -6.396  11.225 -0.002 -0.006 -0.001 HH2 HRP 25 
HRP HE3 HE3 H 0 1 N N N 74.559 -9.162  8.855  -1.619 2.556  3.057  HE3 HRP 26 
HRP HOX HOX H 0 1 N N N 76.838 -9.215  9.027  0.656  2.562  2.158  HOX HRP 27 
HRP HXT HO1 H 0 1 N Y N 70.490 -8.872  5.265  -4.365 3.493  0.855  HXT HRP 28 
# 
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 
HRP N   CA  SING N N 1  
HRP N   H   SING N N 2  
HRP N   H2  SING N N 3  
HRP CA  CB  SING N N 4  
HRP CA  C   SING N N 5  
HRP CA  HA  SING N N 6  
HRP CB  CG  SING N N 7  
HRP CB  HB2 SING N N 8  
HRP CB  HB3 SING N N 9  
HRP CG  CD1 DOUB Y N 10 
HRP CG  CD2 SING Y N 11 
HRP CD1 NE1 SING Y N 12 
HRP CD1 HD1 SING N N 13 
HRP NE1 CE2 SING Y N 14 
HRP NE1 HE1 SING N N 15 
HRP CE2 CZ2 SING Y N 16 
HRP CE2 CD2 DOUB Y N 17 
HRP CZ2 CH2 DOUB Y N 18 
HRP CZ2 HZ2 SING N N 19 
HRP CH2 CZ3 SING Y N 20 
HRP CH2 HH2 SING N N 21 
HRP CZ3 CE3 DOUB Y N 22 
HRP CZ3 OX  SING N N 23 
HRP CE3 CD2 SING Y N 24 
HRP CE3 HE3 SING N N 25 
HRP C   O   DOUB N N 26 
HRP C   OXT SING N N 27 
HRP OX  HOX SING N N 28 
HRP HXT OXT SING N N 29 
# 
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 
HRP SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc2c1cc(O)ccc1nc2"                                                                                   
HRP SMILES_CANONICAL CACTVS               3.341 "N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O"                                                                            
HRP SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O"                                                                             
HRP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)c(c[nH]2)C[C@H](C(=O)O)N"                                                                          
HRP SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)c(c[nH]2)CC(C(=O)O)N"                                                                              
HRP InChI            InChI                1.03  "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m1/s1" 
HRP InChIKey         InChI                1.03  LDCYZAJDBXYCGN-SECBINFHSA-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 
HRP "SYSTEMATIC NAME" ACDLabs              10.04 5-hydroxy-D-tryptophan                                   
HRP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(5-hydroxy-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 
HRP "Create component"  2005-01-14 RCSB 
HRP "Modify descriptor" 2011-06-04 RCSB 
# 
