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 2011-06-04 _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 Y N 5 L1O C5 C11 DOUB Y N 6 L1O C6 CL7 SING N N 7 L1O C6 C8 DOUB Y N 8 L1O C8 C9 SING Y N 9 L1O C9 C10 DOUB Y N 10 L1O C9 C13 SING N N 11 L1O C10 C11 SING Y N 12 L1O C11 CL12 SING N N 13 L1O C13 O14 DOUB N N 14 L1O C13 O15 SING N N 15 L1O N1 H1N1 SING N N 16 L1O N1 H1N2 SING N N 17 L1O C2 H2C1 SING N N 18 L1O C2 H2C2 SING N 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 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" L1O InChI InChI 1.03 "InChI=1S/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)" L1O InChIKey InChI 1.03 BCUWXCINVFOVDJ-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L1O "Create component" 2007-12-05 EBI L1O "Modify aromatic_flag" 2011-06-04 RCSB L1O "Modify descriptor" 2011-06-04 RCSB #