data_TA5
# 
_chem_comp.id                                    TA5 
_chem_comp.name                                  2H-1,2,3-TRIAZOL-4-YLMETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-09 
_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                        99.091 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TA5 
_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        ? 
_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 
TA5 N    N    N 0 1 Y N N 43.038 9.696  -8.959 -1.158 1.272  1.199  N    TA5 1  
TA5 CA   CA   C 0 1 Y N N 43.744 9.409  -7.849 -0.020 0.889  0.613  CA   TA5 2  
TA5 CB   CB   C 0 1 N N N 45.089 9.960  -7.399 0.030  -0.317 -0.225 CB   TA5 3  
TA5 OG   OG   O 0 1 N N N 45.811 10.306 -8.582 0.354  -1.459 0.571  OG   TA5 4  
TA5 NT   NT   N 0 1 Y N N 41.847 8.205  -7.805 0.532  2.752  1.728  NT   TA5 5  
TA5 C    C    C 0 1 Y N N 42.989 8.476  -7.128 1.006  1.788  0.935  C    TA5 6  
TA5 N2   N2   N 0 1 Y N N 41.827 8.962  -8.983 -0.753 2.380  1.841  N2   TA5 7  
TA5 H2   H2   H 0 1 N N N 41.694 8.409  -9.830 -1.404 2.923  2.396  H2   TA5 8  
TA5 HBC1 1HBC H 0 0 N N N 45.648 9.263  -6.731 -0.933 -0.522 -0.730 HBC1 TA5 9  
TA5 HBC2 2HBC H 0 0 N N N 44.998 10.805 -6.677 0.790  -0.238 -1.027 HBC2 TA5 10 
TA5 H    H    H 0 1 N N N 43.257 8.018  -6.161 2.046  1.793  0.642  H    TA5 11 
TA5 HG   HG   H 0 1 N N N 46.651 10.650 -8.301 0.142  -2.235 0.031  HG   TA5 12 
# 
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 
TA5 N  CA   DOUB Y N 1  
TA5 N  N2   SING Y N 2  
TA5 CA CB   SING N N 3  
TA5 CA C    SING Y N 4  
TA5 CB OG   SING N N 5  
TA5 CB HBC1 SING N N 6  
TA5 CB HBC2 SING N N 7  
TA5 OG HG   SING N N 8  
TA5 NT C    DOUB Y N 9  
TA5 NT N2   SING Y N 10 
TA5 C  H    SING N N 11 
TA5 N2 H2   SING N N 12 
# 
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 
TA5 SMILES           ACDLabs              10.04 OCc1nnnc1                                                  
TA5 InChI            InChI                1.02b InChI=1/C3H5N3O/c7-2-3-1-4-6-5-3/h1,7H,2H2,(H,4,5,6)/f/h6H 
TA5 InChIKey         InChI                1.02b OADYBXHYXPEGHX-BRMMOCHJCP                                  
TA5 SMILES_CANONICAL CACTVS               3.341 OCc1cn[nH]n1                                               
TA5 SMILES           CACTVS               3.341 OCc1cn[nH]n1                                               
TA5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(n[nH]n1)CO                                             
TA5 SMILES           "OpenEye OEToolkits" 1.5.0 c1c(n[nH]n1)CO                                             
# 
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 
TA5 "SYSTEMATIC NAME" ACDLabs              10.04 2H-1,2,3-triazol-4-ylmethanol 
TA5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2H-1,2,3-triazol-4-ylmethanol 
# 
