data_TD1
# 
_chem_comp.id                                    TD1 
_chem_comp.name                                  "O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-08-05 
_chem_comp.pdbx_modified_date                    2011-08-12 
_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                        328.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TD1 
_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        3T1D 
_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 
TD1 C1   C1   C 0 1 Y N N 52.493 40.876 43.210 -2.630 0.317  -0.178 C1   TD1 1  
TD1 C2   C2   C 0 1 Y N N 51.183 40.586 43.568 -4.017 0.134  -0.146 C2   TD1 2  
TD1 C3   C3   C 0 1 Y N N 50.641 41.001 44.746 -4.854 1.237  -0.002 C3   TD1 3  
TD1 C4   C4   C 0 1 Y N N 51.415 41.733 45.631 -4.314 2.506  0.108  C4   TD1 4  
TD1 C5   C5   C 0 1 Y N N 52.728 42.043 45.301 -2.941 2.687  0.076  C5   TD1 5  
TD1 C6   C6   C 0 1 Y N N 53.265 41.615 44.097 -2.099 1.606  -0.065 C6   TD1 6  
TD1 C7   C7   C 0 1 N N N 53.105 40.429 41.903 -1.732 -0.844 -0.323 C7   TD1 7  
TD1 O8   O8   O 0 1 N N N 54.318 40.347 41.831 -2.196 -1.964 -0.416 O8   TD1 8  
TD1 N9   N9   N 0 1 N N N 52.333 40.138 40.851 -0.396 -0.664 -0.354 N9   TD1 9  
TD1 O10  O10  O 0 1 N N N 50.323 39.884 42.800 -4.543 -1.112 -0.254 O10  TD1 10 
TD1 O11  O11  O 0 1 N N N 49.344 40.631 44.977 -6.203 1.067  0.030  O11  TD1 11 
TD1 C12  C12  C 0 1 N N S 52.824 39.688 39.542 0.495  -1.817 -0.499 C12  TD1 12 
TD1 C13  C13  C 0 1 N N N 51.829 40.054 38.472 0.754  -2.425 0.856  C13  TD1 13 
TD1 C14  C14  C 0 1 N N N 52.963 38.154 39.583 1.820  -1.363 -1.115 C14  TD1 14 
TD1 O15  O15  O 0 1 N N N 54.185 37.699 40.185 2.499  -0.466 -0.197 O15  TD1 15 
TD1 O16  O16  O 0 1 N N N 50.815 40.670 38.759 1.549  -3.501 0.968  O16  TD1 16 
TD1 O17  O17  O 0 1 N N N 52.055 39.669 37.086 0.245  -1.945 1.841  O17  TD1 17 
TD1 C24  C24  C 0 1 N N N 54.142 36.868 41.392 3.684  0.026  -0.590 C24  TD1 18 
TD1 O25  O25  O 0 1 N N N 53.861 37.374 42.467 4.140  -0.284 -1.666 O25  TD1 19 
TD1 C26  C26  C 0 1 N N S 54.435 35.395 41.337 4.447  0.963  0.309  C26  TD1 20 
TD1 N27  N27  N 0 1 N N N 54.893 34.971 42.645 5.861  0.981  -0.088 N27  TD1 21 
TD1 C28  C28  C 0 1 N N N 53.198 34.571 40.969 3.865  2.373  0.188  C28  TD1 22 
TD1 O45  O45  O 0 1 N N N 52.449 35.172 39.899 4.510  3.237  1.125  O45  TD1 23 
TD1 H4   H4   H 0 1 N N N 51.000 42.061 46.573 -4.966 3.360  0.219  H4   TD1 24 
TD1 H5   H5   H 0 1 N N N 53.333 42.620 45.985 -2.528 3.681  0.163  H5   TD1 25 
TD1 H6   H6   H 0 1 N N N 54.288 41.857 43.848 -1.030 1.753  -0.089 H6   TD1 26 
TD1 HN9  HN9  H 0 1 N N N 51.344 40.234 40.964 -0.026 0.229  -0.280 HN9  TD1 27 
TD1 HO10 HO10 H 0 0 N N N 49.487 39.810 43.246 -4.663 -1.564 0.592  HO10 TD1 28 
TD1 HO11 HO11 H 0 0 N N N 49.063 40.968 45.820 -6.561 0.927  0.917  HO11 TD1 29 
TD1 H12  H12  H 0 1 N N N 53.790 40.165 39.320 0.028  -2.559 -1.147 H12  TD1 30 
TD1 H14  H14  H 0 1 N N N 52.124 37.751 40.169 2.449  -2.233 -1.305 H14  TD1 31 
TD1 H14A H14A H 0 0 N N N 52.933 37.781 38.549 1.625  -0.844 -2.053 H14A TD1 32 
TD1 HO16 HO16 H 0 0 N N N 50.297 40.810 37.975 1.685  -3.856 1.857  HO16 TD1 33 
TD1 H26  H26  H 0 1 N N N 55.197 35.229 40.561 4.364  0.624  1.342  H26  TD1 34 
TD1 HN27 HN27 H 0 0 N N N 55.093 33.991 42.627 6.286  0.076  0.045  HN27 TD1 35 
TD1 HN2A HN2A H 0 0 N N N 55.721 35.476 42.888 5.965  1.293  -1.042 HN2A TD1 36 
TD1 H28  H28  H 0 1 N N N 53.524 33.570 40.650 4.028  2.747  -0.823 H28  TD1 37 
TD1 H28A H28A H 0 0 N N N 52.549 34.497 41.854 2.796  2.344  0.396  H28A TD1 38 
TD1 HO45 HO45 H 0 0 N N N 51.692 34.633 39.700 4.190  4.150  1.103  HO45 TD1 39 
# 
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 
TD1 C7  C1   SING N N 1  
TD1 C1  C2   DOUB Y N 2  
TD1 C1  C6   SING Y N 3  
TD1 O10 C2   SING N N 4  
TD1 C2  C3   SING Y N 5  
TD1 C3  O11  SING N N 6  
TD1 C3  C4   DOUB Y N 7  
TD1 C5  C4   SING Y N 8  
TD1 C4  H4   SING N N 9  
TD1 C6  C5   DOUB Y N 10 
TD1 C5  H5   SING N N 11 
TD1 C6  H6   SING N N 12 
TD1 N9  C7   SING N N 13 
TD1 O8  C7   DOUB N N 14 
TD1 C12 N9   SING N N 15 
TD1 N9  HN9  SING N N 16 
TD1 O10 HO10 SING N N 17 
TD1 O11 HO11 SING N N 18 
TD1 C13 C12  SING N N 19 
TD1 C12 C14  SING N N 20 
TD1 C12 H12  SING N N 21 
TD1 O17 C13  DOUB N N 22 
TD1 C13 O16  SING N N 23 
TD1 C14 O15  SING N N 24 
TD1 C14 H14  SING N N 25 
TD1 C14 H14A SING N N 26 
TD1 O15 C24  SING N N 27 
TD1 O16 HO16 SING N N 28 
TD1 C26 C24  SING N N 29 
TD1 C24 O25  DOUB N N 30 
TD1 C28 C26  SING N N 31 
TD1 C26 N27  SING N N 32 
TD1 C26 H26  SING N N 33 
TD1 N27 HN27 SING N N 34 
TD1 N27 HN2A SING N N 35 
TD1 O45 C28  SING N N 36 
TD1 C28 H28  SING N N 37 
TD1 C28 H28A SING N N 38 
TD1 O45 HO45 SING N N 39 
# 
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 
TD1 SMILES           ACDLabs              12.01 "O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO"                                                                                                    
TD1 InChI            InChI                1.03  "InChI=1S/C13H16N2O8/c14-7(4-16)13(22)23-5-8(12(20)21)15-11(19)6-2-1-3-9(17)10(6)18/h1-3,7-8,16-18H,4-5,14H2,(H,15,19)(H,20,21)/t7-,8-/m0/s1" 
TD1 InChIKey         InChI                1.03  NNOZTAPXJBUXBD-YUMQZZPRSA-N                                                                                                                   
TD1 SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O"                                                                                           
TD1 SMILES           CACTVS               3.370 "N[CH](CO)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O"                                                                                              
TD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@H](CO)N)C(=O)O"                                                                                       
TD1 SMILES           "OpenEye OEToolkits" 1.7.2 "c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(CO)N)C(=O)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 
TD1 "SYSTEMATIC NAME" ACDLabs              12.01 "O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine"                                   
TD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-3-[(2S)-2-azanyl-3-oxidanyl-propanoyl]oxy-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]propanoic 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 
TD1 "Create component" 2011-08-05 RCSB 
# 
