data_TRS
# 
_chem_comp.id                                    TRS 
_chem_comp.name                                  2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H12 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "TRIS BUFFER" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         TMN 
_chem_comp.formula_weight                        122.143 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TRS 
_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        1C9O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TRS C   C   C 0 1 N N N 63.354 58.802 2.996  0.013  -0.296 0.014  C   TRS 1  
TRS C1  C1  C 0 1 N N N 62.918 60.270 2.871  -0.042 0.986  0.848  C1  TRS 2  
TRS C2  C2  C 0 1 N N N 63.074 58.126 1.645  1.263  -0.276 -0.869 C2  TRS 3  
TRS C3  C3  C 0 1 N N N 62.585 57.996 4.079  -1.233 -0.384 -0.869 C3  TRS 4  
TRS N   N   N 1 1 N N N 64.761 58.939 3.398  0.064  -1.460 0.908  N   TRS 5  
TRS O1  O1  O 0 1 N N N 61.753 60.364 2.097  -0.091 2.118  -0.022 O1  TRS 6  
TRS O2  O2  O 0 1 N N N 62.822 59.013 0.579  2.429  -0.311 -0.044 O2  TRS 7  
TRS O3  O3  O 0 1 N N N 63.365 57.496 5.176  -2.400 -0.403 -0.044 O3  TRS 8  
TRS H11 1H1 H 0 1 N N N 62.796 60.755 3.867  -0.932 0.972  1.477  H11 TRS 9  
TRS H12 2H1 H 0 1 N N N 63.735 60.915 2.473  0.846  1.049  1.477  H12 TRS 10 
TRS H21 1H2 H 0 1 N N N 63.906 57.432 1.381  1.257  -1.145 -1.527 H21 TRS 11 
TRS H22 2H2 H 0 1 N N N 62.237 57.395 1.745  1.269  0.633  -1.469 H22 TRS 12 
TRS H31 1H3 H 0 1 N N N 61.735 58.604 4.468  -1.271 0.480  -1.532 H31 TRS 13 
TRS H32 2H3 H 0 1 N N N 62.029 57.156 3.599  -1.194 -1.297 -1.463 H32 TRS 14 
TRS HN1 1HN H 0 1 N N N 65.050 57.964 3.481  -0.760 -1.473 1.490  HN1 TRS 15 
TRS HN2 2HN H 0 1 N N N 65.335 59.510 2.777  0.886  -1.402 1.490  HN2 TRS 16 
TRS HN3 3HN H 0 1 N N N 64.920 59.510 4.227  0.100  -2.305 0.358  HN3 TRS 17 
TRS HO1 HO1 H 0 1 N N N 61.483 61.271 2.019  -0.125 2.903  0.542  HO1 TRS 18 
TRS HO2 HO2 H 0 1 N N N 62.648 58.595 -0.256 3.192  -0.297 -0.638 HO2 TRS 19 
TRS HO3 HO3 H 0 1 N N N 62.894 57.003 5.838  -3.161 -0.459 -0.638 HO3 TRS 20 
# 
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 
TRS C  C1  SING N N 1  
TRS C  C2  SING N N 2  
TRS C  C3  SING N N 3  
TRS C  N   SING N N 4  
TRS C1 O1  SING N N 5  
TRS C1 H11 SING N N 6  
TRS C1 H12 SING N N 7  
TRS C2 O2  SING N N 8  
TRS C2 H21 SING N N 9  
TRS C2 H22 SING N N 10 
TRS C3 O3  SING N N 11 
TRS C3 H31 SING N N 12 
TRS C3 H32 SING N N 13 
TRS N  HN1 SING N N 14 
TRS N  HN2 SING N N 15 
TRS N  HN3 SING N N 16 
TRS O1 HO1 SING N N 17 
TRS O2 HO2 SING N N 18 
TRS O3 HO3 SING N N 19 
# 
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 
TRS SMILES           ACDLabs              10.04 OCC([NH3+])(CO)CO                                                     
TRS InChI            InChI                1.02b InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1/fC4H12NO3/h5H/q+1 
TRS InChIKey         InChI                1.02b LENZDBCJOHFCAS-VJXFUBFACP                                             
TRS SMILES_CANONICAL CACTVS               3.341 [NH3+]C(CO)(CO)CO                                                     
TRS SMILES           CACTVS               3.341 [NH3+]C(CO)(CO)CO                                                     
TRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(CO)(CO)[NH3+])O                                                   
TRS SMILES           "OpenEye OEToolkits" 1.5.0 C(C(CO)(CO)[NH3+])O                                                   
# 
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 
TRS "SYSTEMATIC NAME" ACDLabs              10.04 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium     
TRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium 
# 
