data_TA2
# 
_chem_comp.id                                    TA2 
_chem_comp.name                                  (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        167.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TA2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2IFR 
_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 
TA2 OH1  OH1  O 0 1 N N N 77.295 43.319 16.840 1.864 -1.781 -1.060 OH1  TA2 1  
TA2 COH  COH  C 0 1 N N S 76.218 43.406 17.737 2.914 -1.825 -0.083 COH  TA2 2  
TA2 C    C    C 0 1 N N N 76.690 43.687 19.167 4.226 -1.520 -0.810 C    TA2 3  
TA2 O    O    O 0 1 N N N 77.762 44.372 19.383 4.459 -2.538 -1.780 O    TA2 4  
TA2 CA   CA   C 0 1 N N R 75.222 44.474 17.331 2.569 -0.801 1.025  CA   TA2 5  
TA2 N    N    N 0 1 N N N 75.700 45.842 17.648 1.219 -0.994 1.565  N    TA2 6  
TA2 CG   CG   C 0 1 Y N N 74.891 44.369 15.818 3.589 -0.820 2.156  CG   TA2 7  
TA2 CD2  CD2  C 0 1 Y N N 74.983 45.589 15.111 3.826 0.343  2.858  CD2  TA2 8  
TA2 CE2  CE2  C 0 1 Y N N 74.607 45.656 13.752 4.760 0.325  3.894  CE2  TA2 9  
TA2 CZ   CZ   C 0 1 Y N N 74.139 44.482 13.104 5.435 -0.856 4.205  CZ   TA2 10 
TA2 CE1  CE1  C 0 1 Y N N 74.053 43.264 13.822 5.176 -2.018 3.479  CE1  TA2 11 
TA2 CD1  CD1  C 0 1 Y N N 74.429 43.197 15.184 4.242 -2.001 2.443  CD1  TA2 12 
TA2 HOH1 HOH1 H 0 0 N N N 76.965 43.299 15.949 1.808 -0.860 -1.350 HOH1 TA2 13 
TA2 HOH  HOH  H 0 1 N N N 75.722 42.425 17.705 2.941 -2.848 0.310  HOH  TA2 14 
TA2 H1   1H   H 0 1 N N N 75.874 44.244 19.650 5.080 -1.515 -0.128 H1   TA2 15 
TA2 H2   2H   H 0 1 N N N 76.947 42.688 19.550 4.170 -0.562 -1.337 H2   TA2 16 
TA2 HO   HO   H 0 1 N N N 78.202 44.540 18.558 5.074 -2.164 -2.430 HO   TA2 17 
TA2 HA   HA   H 0 1 N N N 74.309 44.295 17.918 2.595 0.200  0.574  HA   TA2 18 
TA2 HN1  1HN  H 0 1 N N N 75.808 45.937 18.638 0.452 -0.670 1.022  HN1  TA2 19 
TA2 HN2  2HN  H 0 1 N N N 76.580 45.999 17.201 1.136 -1.250 2.522  HN2  TA2 20 
TA2 HD2  HD2  H 0 1 N N N 75.343 46.475 15.613 3.305 1.267  2.624  HD2  TA2 21 
TA2 HE2  HE2  H 0 1 N N N 74.674 46.589 13.212 4.961 1.230  4.459  HE2  TA2 22 
TA2 HZ   HZ   H 0 1 N N N 73.849 44.518 12.064 6.162 -0.869 5.011  HZ   TA2 23 
TA2 HE1  HE1  H 0 1 N N N 73.696 42.375 13.323 5.702 -2.938 3.721  HE1  TA2 24 
TA2 HD1  HD1  H 0 1 N N N 74.364 42.266 15.728 4.047 -2.911 1.883  HD1  TA2 25 
# 
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 
TA2 OH1 COH  SING N N 1  
TA2 OH1 HOH1 SING N N 2  
TA2 COH C    SING N N 3  
TA2 COH CA   SING N N 4  
TA2 COH HOH  SING N N 5  
TA2 C   O    SING N N 6  
TA2 C   H1   SING N N 7  
TA2 C   H2   SING N N 8  
TA2 O   HO   SING N N 9  
TA2 CA  N    SING N N 10 
TA2 CA  CG   SING N N 11 
TA2 CA  HA   SING N N 12 
TA2 N   HN1  SING N N 13 
TA2 N   HN2  SING N N 14 
TA2 CG  CD2  DOUB Y N 15 
TA2 CG  CD1  SING Y N 16 
TA2 CD2 CE2  SING Y N 17 
TA2 CD2 HD2  SING N N 18 
TA2 CE2 CZ   DOUB Y N 19 
TA2 CE2 HE2  SING N N 20 
TA2 CZ  CE1  SING Y N 21 
TA2 CZ  HZ   SING N N 22 
TA2 CE1 CD1  DOUB Y N 23 
TA2 CE1 HE1  SING N N 24 
TA2 CD1 HD1  SING N N 25 
# 
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 
TA2 SMILES           ACDLabs              10.04 OCC(O)C(N)c1ccccc1                                                                 
TA2 InChI            InChI                1.02b InChI=1/C9H13NO2/c10-9(8(12)6-11)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9-/m0/s1 
TA2 InChIKey         InChI                1.02b BZKZAJCMPHVHOH-IUCAKERBBH                                                          
TA2 SMILES_CANONICAL CACTVS               3.341 N[C@H]([C@@H](O)CO)c1ccccc1                                                        
TA2 SMILES           CACTVS               3.341 N[CH]([CH](O)CO)c1ccccc1                                                           
TA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@@H]([C@H](CO)O)N                                                      
TA2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(C(CO)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 
TA2 "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3S)-3-amino-3-phenylpropane-1,2-diol  
TA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S)-3-amino-3-phenyl-propane-1,2-diol 
# 
