data_TA4
# 
_chem_comp.id                                    TA4 
_chem_comp.name                                  "(S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLPENTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-13 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        212.249 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     TA4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
TA4 O    O    O 0 1 N N N 8.460  -1.366 17.577 -0.024 -3.868 4.804  O    TA4 1  
TA4 C    C    C 0 1 N N N 8.183  -0.201 17.826 0.507  -4.108 3.729  C    TA4 2  
TA4 CA   CA   C 0 1 N N S 7.098  0.121  18.834 0.852  -3.091 2.649  CA   TA4 3  
TA4 CB   CB   C 0 1 N N N 6.056  1.003  18.107 2.362  -3.108 2.325  CB   TA4 4  
TA4 CG   CG   C 0 1 N N N 4.854  0.351  17.427 2.808  -2.148 1.202  CG   TA4 5  
TA4 CD2  CD2  C 0 1 N N N 4.353  1.250  16.292 2.073  -2.411 -0.113 CD2  TA4 6  
TA4 CD1  CD1  C 0 1 N N N 5.009  -1.093 16.954 2.573  -0.699 1.640  CD1  TA4 7  
TA4 NT1  NT1  N 0 1 Y N N 7.690  0.867  19.914 0.354  -1.751 3.002  NT1  TA4 8  
TA4 CT5  CT5  C 0 1 Y N N 7.193  1.914  20.589 -0.599 -1.058 2.361  CT5  TA4 9  
TA4 CT4  CT4  C 0 1 Y N N 8.123  2.239  21.523 -0.667 0.101  3.092  CT4  TA4 10 
TA4 NT3  NT3  N 0 1 Y N N 9.177  1.385  21.390 0.233  0.048  4.120  NT3  TA4 11 
TA4 NT2  NT2  N 0 1 Y N N 8.907  0.554  20.411 0.865  -1.118 4.050  NT2  TA4 12 
TA4 CT6  CT6  C 0 1 N N N 8.065  3.398  22.476 -1.530 1.272  2.894  CT6  TA4 13 
TA4 N    N    N 0 1 N N N 7.573  4.519  21.620 -0.939 2.277  2.032  N    TA4 14 
TA4 OXT  OXT  O 0 1 N Y N ?      ?      ?      0.911  -5.353 3.364  OXT  TA4 15 
TA4 HA   HA   H 0 1 N N N 6.621  -0.801 19.240 0.289  -3.409 1.762  HA   TA4 16 
TA4 HB2  1HB  H 0 1 N N N 6.588  1.634  17.357 2.927  -2.863 3.235  HB2  TA4 17 
TA4 HB3  2HB  H 0 1 N N N 5.684  1.774  18.822 2.667  -4.130 2.065  HB3  TA4 18 
TA4 HG   HG   H 0 1 N N N 4.098  0.259  18.242 3.883  -2.265 1.026  HG   TA4 19 
TA4 HD21 1HD2 H 0 0 N N N 5.162  1.500  15.566 0.988  -2.355 0.020  HD21 TA4 20 
TA4 HD22 2HD2 H 0 0 N N N 3.475  0.774  15.796 2.358  -1.672 -0.871 HD22 TA4 21 
TA4 HD23 3HD2 H 0 0 N N N 4.127  2.284  16.644 2.317  -3.397 -0.518 HD23 TA4 22 
TA4 HD11 1HD1 H 0 0 N N N 5.338  -1.728 17.810 3.123  -0.476 2.561  HD11 TA4 23 
TA4 HD12 2HD1 H 0 0 N N N 4.131  -1.569 16.458 1.510  -0.506 1.824  HD12 TA4 24 
TA4 HD13 3HD1 H 0 0 N N N 5.897  -1.168 16.284 2.916  0.001  0.871  HD13 TA4 25 
TA4 HT5  HT5  H 0 1 N N N 6.222  2.406  20.413 -1.127 -1.416 1.488  HT5  TA4 26 
TA4 HT61 1HT6 H 0 0 N N N 9.021  3.607  23.011 -2.503 1.003  2.438  HT61 TA4 27 
TA4 HT62 2HT6 H 0 0 N N N 7.459  3.214  23.394 -1.777 1.785  3.843  HT62 TA4 28 
TA4 H    H    H 0 1 N N N 6.699  4.327  21.131 -0.729 2.032  1.083  H    TA4 29 
TA4 H2   HN2  H 0 1 N Y N 7.534  5.306  22.267 -0.570 3.110  2.449  H2   TA4 30 
TA4 HXT  HXT  H 0 1 N Y N -0.215 0.905  0.193  0.724  -6.017 4.062  HXT  TA4 31 
# 
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 
TA4 O   C    DOUB N N 1  
TA4 C   CA   SING N N 2  
TA4 C   OXT  SING N N 3  
TA4 CA  CB   SING N N 4  
TA4 CA  NT1  SING N N 5  
TA4 CA  HA   SING N N 6  
TA4 CB  CG   SING N N 7  
TA4 CB  HB2  SING N N 8  
TA4 CB  HB3  SING N N 9  
TA4 CG  CD2  SING N N 10 
TA4 CG  CD1  SING N N 11 
TA4 CG  HG   SING N N 12 
TA4 CD2 HD21 SING N N 13 
TA4 CD2 HD22 SING N N 14 
TA4 CD2 HD23 SING N N 15 
TA4 CD1 HD11 SING N N 16 
TA4 CD1 HD12 SING N N 17 
TA4 CD1 HD13 SING N N 18 
TA4 NT1 CT5  SING Y N 19 
TA4 NT1 NT2  SING Y N 20 
TA4 CT5 CT4  DOUB Y N 21 
TA4 CT5 HT5  SING N N 22 
TA4 CT4 NT3  SING Y N 23 
TA4 CT4 CT6  SING N N 24 
TA4 NT3 NT2  DOUB Y N 25 
TA4 CT6 N    SING N N 26 
TA4 CT6 HT61 SING N N 27 
TA4 CT6 HT62 SING N N 28 
TA4 N   H    SING N N 29 
TA4 N   H2   SING N N 30 
TA4 OXT HXT  SING N N 31 
# 
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 
TA4 SMILES           ACDLabs              10.04 "O=C(O)C(n1nnc(c1)CN)CC(C)C"                                                                                  
TA4 InChI            InChI                1.02b "InChI=1/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1/f/h14H" 
TA4 InChIKey         InChI                1.02b IAMZCZOWEDXWHW-YMLGBSBPDH                                                                                     
TA4 SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](n1cc(CN)nn1)C(O)=O"                                                                              
TA4 SMILES           CACTVS               3.341 "CC(C)C[CH](n1cc(CN)nn1)C(O)=O"                                                                               
TA4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)O)n1cc(nn1)CN"                                                                             
TA4 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)n1cc(nn1)CN"                                                                                  
# 
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 
TA4 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid" 
TA4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[4-(aminomethyl)-1,2,3-triazol-1-yl]-4-methyl-pentanoic acid"   
# 
