data_L1O
# 
_chem_comp.id                                    L1O 
_chem_comp.name                                  "4-(2-aminoethoxy)-3,5-dichlorobenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C9 H9 Cl2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-05 
_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                        250.079 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L1O 
_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        2VIO 
_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 
L1O N1   N1   N  0 1 N N N 32.944 4.626  26.454 32.944 4.626  26.454 N1   L1O 1  
L1O C2   C2   C  0 1 N N N 32.261 4.790  27.765 32.261 4.790  27.765 C2   L1O 2  
L1O C3   C3   C  0 1 N N N 31.722 6.192  27.975 31.722 6.192  27.975 C3   L1O 3  
L1O O4   O4   O  0 1 N N N 30.574 6.393  27.105 30.574 6.393  27.105 O4   L1O 4  
L1O C5   C5   C  0 1 Y N N 29.661 7.340  27.492 29.661 7.340  27.492 C5   L1O 5  
L1O C6   C6   C  0 1 Y N N 29.612 8.620  26.917 29.612 8.620  26.917 C6   L1O 6  
L1O CL7  CL7  CL 0 0 N N N 30.685 9.049  25.621 30.685 9.049  25.621 CL7  L1O 7  
L1O C8   C8   C  0 1 Y N N 28.678 9.543  27.370 28.678 9.543  27.370 C8   L1O 8  
L1O C9   C9   C  0 1 Y N N 27.804 9.220  28.403 27.804 9.220  28.403 C9   L1O 9  
L1O C10  C10  C  0 1 Y N N 27.872 7.957  28.981 27.872 7.957  28.981 C10  L1O 10 
L1O C11  C11  C  0 1 Y N N 28.787 7.018  28.527 28.787 7.018  28.527 C11  L1O 11 
L1O CL12 CL12 CL 0 0 N N N 28.844 5.445  29.257 28.844 5.445  29.257 CL12 L1O 12 
L1O C13  C13  C  0 1 N N N 26.818 10.233 28.901 26.818 10.233 28.901 C13  L1O 13 
L1O O14  O14  O  0 1 N N N 26.307 10.160 30.002 26.307 10.160 30.002 O14  L1O 14 
L1O O15  O15  O  0 1 N N N 26.588 11.222 28.075 26.588 11.222 28.075 O15  L1O 15 
L1O H1N1 1H1N H  0 0 N N N 32.261 4.589  25.724 32.261 4.589  25.724 H1N1 L1O 16 
L1O H1N2 2H1N H  0 0 N N N 33.557 5.401  26.298 33.557 5.401  26.298 H1N2 L1O 17 
L1O H2C1 1H2C H  0 0 N N N 31.418 4.084  27.808 31.418 4.084  27.808 H2C1 L1O 18 
L1O H2C2 2H2C H  0 0 N N N 33.003 4.597  28.554 33.003 4.597  28.554 H2C2 L1O 19 
L1O H3C1 1H3C H  0 0 N N N 31.417 6.317  29.024 31.417 6.317  29.024 H3C1 L1O 20 
L1O H3C2 2H3C H  0 0 N N N 32.502 6.930  27.737 32.502 6.930  27.737 H3C2 L1O 21 
L1O H8   H8   H  0 1 N N N 28.630 10.522 26.916 28.630 10.521 26.916 H8   L1O 22 
L1O H10  H10  H  0 1 N N N 27.205 7.704  29.792 27.205 7.704  29.792 H10  L1O 23 
L1O H15  H15  H  0 1 N N N 25.982 11.835 28.475 25.982 11.835 28.475 H15  L1O 24 
# 
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 
L1O N1  C2   SING N N 1  
L1O C2  C3   SING N N 2  
L1O C3  O4   SING N N 3  
L1O O4  C5   SING N N 4  
L1O C5  C6   SING N N 5  
L1O C5  C11  DOUB N N 6  
L1O C6  CL7  SING N N 7  
L1O C6  C8   DOUB N N 8  
L1O C8  C9   SING N N 9  
L1O C9  C10  DOUB N N 10 
L1O C9  C13  SING Y N 11 
L1O C10 C11  SING Y N 12 
L1O C11 CL12 SING N N 13 
L1O C13 O14  DOUB Y N 14 
L1O C13 O15  SING Y N 15 
L1O N1  H1N1 SING N N 16 
L1O N1  H1N2 SING Y N 17 
L1O C2  H2C1 SING N N 18 
L1O C2  H2C2 SING Y N 19 
L1O C3  H3C1 SING N N 20 
L1O C3  H3C2 SING N N 21 
L1O C8  H8   SING N N 22 
L1O C10 H10  SING N N 23 
L1O O15 H15  SING N N 24 
# 
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 
L1O SMILES           ACDLabs              10.04 Clc1cc(cc(Cl)c1OCCN)C(=O)O                                                                
L1O InChI            InChI                1.02b InChI=1/C9H9Cl2NO3/c10-6-3-5(9(13)14)4-7(11)8(6)15-2-1-12/h3-4H,1-2,12H2,(H,13,14)/f/h13H 
L1O InChIKey         InChI                1.02b BCUWXCINVFOVDJ-NDKGDYFDCE                                                                 
L1O SMILES_CANONICAL CACTVS               3.341 NCCOc1c(Cl)cc(cc1Cl)C(O)=O                                                                
L1O SMILES           CACTVS               3.341 NCCOc1c(Cl)cc(cc1Cl)C(O)=O                                                                
L1O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1Cl)OCCN)Cl)C(=O)O                                                              
L1O SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1Cl)OCCN)Cl)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 
L1O "SYSTEMATIC NAME" ACDLabs              10.04 "4-(2-aminoethoxy)-3,5-dichlorobenzoic acid"  
L1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-aminoethoxy)-3,5-dichloro-benzoic acid" 
# 
