data_TLV
# 
_chem_comp.id                                    TLV 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl4 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-09 
_chem_comp.pdbx_modified_date                    2016-01-15 
_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                        411.064 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TLV 
_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        5F7I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TLV O9  O1  O  0 1 N N N 38.175 12.273 -38.602 6.643  -1.519 0.728  O9  TLV 1  
TLV C9  C1  C  0 1 N N N 37.374 13.235 -38.434 6.004  -1.163 -0.233 C9  TLV 2  
TLV O10 O2  O  0 1 N N N 37.415 13.928 -37.387 6.598  -1.053 -1.431 O10 TLV 3  
TLV C8  C2  C  0 1 N N S 36.325 13.570 -39.494 4.537  -0.847 -0.087 C8  TLV 4  
TLV N8  N1  N  0 1 N N N 35.312 14.520 -38.994 4.019  -1.482 1.132  N8  TLV 5  
TLV C7  C3  C  0 1 N N N 36.933 14.105 -40.816 4.349  0.668  0.008  C7  TLV 6  
TLV C1  C4  C  0 1 Y N N 36.587 13.055 -41.828 2.877  0.991  0.030  C1  TLV 7  
TLV C2  C5  C  0 1 Y N N 35.861 13.310 -42.973 2.200  1.207  -1.156 C2  TLV 8  
TLV C3  C6  C  0 1 Y N N 35.550 12.257 -43.839 0.849  1.498  -1.139 C3  TLV 9  
TLV CL2 CL1 CL 0 0 N N N 34.611 12.488 -45.351 -0.001 1.769  -2.629 CL2 TLV 10 
TLV C6  C7  C  0 1 Y N N 36.987 11.766 -41.526 2.205  1.064  1.236  C6  TLV 11 
TLV C5  C8  C  0 1 Y N N 36.699 10.668 -42.301 0.855  1.360  1.260  C5  TLV 12 
TLV CL4 CL2 CL 0 0 N N N 37.432 9.174  -41.573 0.012  1.452  2.775  CL4 TLV 13 
TLV C4  C9  C  0 1 Y N N 35.966 10.855 -43.614 0.171  1.572  0.071  C4  TLV 14 
TLV O4  O3  O  0 1 N N N 34.751 10.142 -43.941 -1.158 1.859  0.090  O4  TLV 15 
TLV C15 C10 C  0 1 Y N N 34.964 9.211  -44.913 -2.035 0.822  0.030  C15 TLV 16 
TLV C13 C11 C  0 1 Y N N 34.920 7.951  -44.390 -3.400 1.066  0.047  C13 TLV 17 
TLV C12 C12 C  0 1 Y N N 35.170 6.886  -45.204 -4.292 0.012  -0.014 C12 TLV 18 
TLV CL3 CL3 CL 0 0 N N N 35.123 5.251  -44.526 -6.001 0.318  0.008  CL3 TLV 19 
TLV C14 C13 C  0 1 Y N N 35.299 9.455  -46.269 -1.564 -0.481 -0.055 C14 TLV 20 
TLV C10 C14 C  0 1 Y N N 35.552 8.378  -47.128 -2.456 -1.535 -0.122 C10 TLV 21 
TLV CL1 CL4 CL 0 0 N N N 35.987 8.404  -48.882 -1.867 -3.165 -0.221 CL1 TLV 22 
TLV C11 C15 C  0 1 Y N N 35.509 7.012  -46.623 -3.821 -1.291 -0.094 C11 TLV 23 
TLV O44 O4  O  0 1 N N N 36.819 6.470  -46.777 -4.699 -2.329 -0.160 O44 TLV 24 
TLV H1  H1  H  0 1 N N N 38.103 13.603 -36.818 7.539  -1.270 -1.476 H1  TLV 25 
TLV H2  H2  H  0 1 N N N 35.807 12.631 -39.741 3.996  -1.227 -0.953 H2  TLV 26 
TLV H3  H3  H  0 1 N N N 34.921 14.173 -38.141 4.073  -2.487 1.067  H3  TLV 27 
TLV H4  H4  H  0 1 N N N 35.741 15.408 -38.827 4.505  -1.146 1.950  H4  TLV 28 
TLV H6  H6  H  0 1 N N N 38.024 14.217 -40.727 4.815  1.036  0.922  H6  TLV 29 
TLV H7  H7  H  0 1 N N N 36.486 15.072 -41.088 4.813  1.146  -0.855 H7  TLV 30 
TLV H8  H8  H  0 1 N N N 35.535 14.315 -43.199 2.728  1.150  -2.096 H8  TLV 31 
TLV H9  H9  H  0 1 N N N 37.562 11.613 -40.625 2.736  0.890  2.161  H9  TLV 32 
TLV H10 H10 H  0 1 N N N 34.690 7.800  -43.346 -3.766 2.080  0.109  H10 TLV 33 
TLV H11 H11 H  0 1 N N N 35.359 10.468 -46.638 -0.501 -0.671 -0.069 H11 TLV 34 
TLV H12 H12 H  0 1 N N N 36.832 5.576  -46.457 -4.945 -2.691 0.702  H12 TLV 35 
# 
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 
TLV CL1 C10 SING N N 1  
TLV C10 C11 DOUB Y N 2  
TLV C10 C14 SING Y N 3  
TLV O44 C11 SING N N 4  
TLV C11 C12 SING Y N 5  
TLV C14 C15 DOUB Y N 6  
TLV CL2 C3  SING N N 7  
TLV C12 CL3 SING N N 8  
TLV C12 C13 DOUB Y N 9  
TLV C15 C13 SING Y N 10 
TLV C15 O4  SING N N 11 
TLV O4  C4  SING N N 12 
TLV C3  C4  DOUB Y N 13 
TLV C3  C2  SING Y N 14 
TLV C4  C5  SING Y N 15 
TLV C2  C1  DOUB Y N 16 
TLV C5  CL4 SING N N 17 
TLV C5  C6  DOUB Y N 18 
TLV C1  C6  SING Y N 19 
TLV C1  C7  SING N N 20 
TLV C7  C8  SING N N 21 
TLV C8  N8  SING N N 22 
TLV C8  C9  SING N N 23 
TLV O9  C9  DOUB N N 24 
TLV C9  O10 SING N N 25 
TLV O10 H1  SING N N 26 
TLV C8  H2  SING N N 27 
TLV N8  H3  SING N N 28 
TLV N8  H4  SING N N 29 
TLV C7  H6  SING N N 30 
TLV C7  H7  SING N N 31 
TLV C2  H8  SING N N 32 
TLV C6  H9  SING N N 33 
TLV C13 H10 SING N N 34 
TLV C14 H11 SING N N 35 
TLV O44 H12 SING N N 36 
# 
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 
TLV InChI            InChI                1.03  "InChI=1S/C15H11Cl4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1" 
TLV InChIKey         InChI                1.03  VBDWMIRCJMLUKR-LBPRGKRZSA-N                                                                                                              
TLV SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O"                                                                                 
TLV SMILES           CACTVS               3.385 "N[CH](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O"                                                                                   
TLV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(cc(c(c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)C[C@@H](C(=O)O)N"                                                                                 
TLV SMILES           "OpenEye OEToolkits" 2.0.4 "c1c(cc(c(c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)CC(C(=O)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 
TLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]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 
TLV "Create component" 2015-12-09 PDBJ 
TLV "Initial release"  2016-01-20 RCSB 
# 
