data_22P
# 
_chem_comp.id                                    22P 
_chem_comp.name                                  "(2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-04-13 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        209.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     22P 
_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        3KYR 
_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 
22P O5   O5   O 0 1 N N N -0.335 -27.150 17.851 -2.023 1.406  0.942  O5   22P 1  
22P O6   O6   O 0 1 N N N -2.935 -28.328 19.867 -2.595 -1.071 1.510  O6   22P 2  
22P N9   N9   N 0 1 N N N 0.372  -27.304 20.633 -4.072 0.805  -0.939 N9   22P 3  
22P C20  C20  C 0 1 N N R -1.303 -26.804 18.837 -1.798 0.454  -0.100 C20  22P 4  
22P C21  C21  C 0 1 N N N -0.514 -26.267 20.048 -2.652 0.818  -1.316 C21  22P 5  
22P C22  C22  C 0 1 N N N -2.343 -25.751 18.347 -0.319 0.468  -0.493 C22  22P 6  
22P C23  C23  C 0 1 Y N N -2.523 -23.755 16.607 1.983  -0.003 0.299  C23  22P 7  
22P C24  C24  C 0 1 Y N N -2.614 -22.789 17.647 2.745  1.130  0.516  C24  22P 8  
22P C25  C25  C 0 1 Y N N -2.732 -21.413 17.359 4.082  1.140  0.166  C25  22P 9  
22P C26  C26  C 0 1 Y N N -2.779 -20.967 16.025 4.657  0.018  -0.400 C26  22P 10 
22P C27  C27  C 0 1 Y N N -2.696 -21.901 14.979 3.895  -1.115 -0.616 C27  22P 11 
22P C28  C28  C 0 1 Y N N -2.571 -23.280 15.270 2.557  -1.125 -0.267 C28  22P 12 
22P C29  C29  C 0 1 N N N -1.966 -28.138 19.109 -2.176 -0.921 0.386  C29  22P 13 
22P C52  C52  C 0 1 N N N -2.381 -25.281 16.865 0.526  -0.016 0.687  C52  22P 14 
22P HO5  HO5  H 0 1 N N N -0.775 -27.488 17.080 -1.800 2.316  0.698  HO5  22P 15 
22P HN9  HN9  H 0 1 N N N 0.866  -26.920 21.413 -4.245 1.423  -0.160 HN9  22P 16 
22P HN9A HN9A H 0 0 N N N -0.180 -28.081 20.937 -4.657 1.042  -1.725 HN9A 22P 17 
22P H21  H21  H 0 1 N N N -1.229 -25.939 20.817 -2.481 0.092  -2.111 H21  22P 18 
22P H21A H21A H 0 0 N N N 0.105  -25.420 19.718 -2.379 1.813  -1.668 H21A 22P 19 
22P H22  H22  H 0 1 N N N -3.330 -26.194 18.544 -0.164 -0.192 -1.346 H22  22P 20 
22P H22A H22A H 0 0 N N N -2.152 -24.845 18.942 -0.024 1.482  -0.760 H22A 22P 21 
22P H24  H24  H 0 1 N N N -2.592 -23.115 18.676 2.296  2.007  0.958  H24  22P 22 
22P H25  H25  H 0 1 N N N -2.787 -20.698 18.167 4.678  2.025  0.335  H25  22P 23 
22P H26  H26  H 0 1 N N N -2.878 -19.914 15.807 5.702  0.026  -0.674 H26  22P 24 
22P H27  H27  H 0 1 N N N -2.728 -21.566 13.953 4.344  -1.992 -1.059 H27  22P 25 
22P H28  H28  H 0 1 N N N -2.511 -23.988 14.456 1.962  -2.010 -0.436 H28  22P 26 
22P OXT  OXT  O 0 1 N Y N -1.431 -29.280 18.435 -2.047 -1.980 -0.428 OXT  22P 27 
22P H52  H52  H 0 1 N N N -1.434 -25.598 16.403 0.371  0.644  1.540  H52  22P 28 
22P H52A H52A H 0 0 N N N -3.249 -25.768 16.396 0.231  -1.030 0.954  H52A 22P 29 
22P HXT  HXT  H 0 1 N N N -1.924 -30.054 18.682 -2.303 -2.842 -0.072 HXT  22P 30 
# 
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 
22P O5  C20  SING N N 1  
22P O5  HO5  SING N N 2  
22P O6  C29  DOUB N N 3  
22P N9  C21  SING N N 4  
22P N9  HN9  SING N N 5  
22P N9  HN9A SING N N 6  
22P C20 C21  SING N N 7  
22P C20 C22  SING N N 8  
22P C20 C29  SING N N 9  
22P C21 H21  SING N N 10 
22P C21 H21A SING N N 11 
22P C22 C52  SING N N 12 
22P C22 H22  SING N N 13 
22P C22 H22A SING N N 14 
22P C23 C24  DOUB Y N 15 
22P C23 C28  SING Y N 16 
22P C23 C52  SING N N 17 
22P C24 C25  SING Y N 18 
22P C24 H24  SING N N 19 
22P C25 C26  DOUB Y N 20 
22P C25 H25  SING N N 21 
22P C26 C27  SING Y N 22 
22P C26 H26  SING N N 23 
22P C27 C28  DOUB Y N 24 
22P C27 H27  SING N N 25 
22P C28 H28  SING N N 26 
22P C29 OXT  SING N N 27 
22P C52 H52  SING N N 28 
22P C52 H52A SING N N 29 
22P 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 
22P SMILES           ACDLabs              12.01 "O=C(O)C(O)(CCc1ccccc1)CN"                                                                         
22P SMILES_CANONICAL CACTVS               3.370 "NC[C@](O)(CCc1ccccc1)C(O)=O"                                                                      
22P SMILES           CACTVS               3.370 "NC[C](O)(CCc1ccccc1)C(O)=O"                                                                       
22P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC[C@@](CN)(C(=O)O)O"                                                                   
22P SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCC(CN)(C(=O)O)O"                                                                       
22P InChI            InChI                1.03  "InChI=1S/C11H15NO3/c12-8-11(15,10(13)14)7-6-9-4-2-1-3-5-9/h1-5,15H,6-8,12H2,(H,13,14)/t11-/m1/s1" 
22P InChIKey         InChI                1.03  IUOCOUFAWITNIG-LLVKDONJSA-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 
22P "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid"  
22P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-(aminomethyl)-2-hydroxy-4-phenyl-butanoic 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 
22P "Create component"  2010-04-13 RCSB 
22P "Modify descriptor" 2011-06-04 RCSB 
# 
