data_L35 # _chem_comp.id L35 _chem_comp.name "2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 383.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L35 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2D5X _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 L35 C1 C1 C 0 1 Y N N 30.105 47.243 23.382 3.506 0.647 -0.428 C1 L35 1 L35 C2 C2 C 0 1 Y N N 30.662 47.258 24.659 4.561 1.401 0.069 C2 L35 2 L35 C3 C3 C 0 1 Y N N 30.861 46.076 25.359 5.708 0.771 0.517 C3 L35 3 L35 C4 C4 C 0 1 Y N N 30.511 44.858 24.788 5.808 -0.608 0.461 C4 L35 4 L35 C5 C5 C 0 1 Y N N 29.961 44.821 23.506 4.759 -1.361 -0.038 C5 L35 5 L35 C6 C6 C 0 1 Y N N 29.741 46.019 22.802 3.609 -0.736 -0.483 C6 L35 6 L35 C7 C7 C 0 1 N N N 30.122 49.681 23.013 1.144 0.688 -0.714 C7 L35 7 L35 C8 C8 C 0 1 Y N N 29.331 54.715 21.992 -3.713 -0.387 -0.437 C8 L35 8 L35 C9 C9 C 0 1 Y N N 30.031 54.100 23.037 -3.452 0.163 -1.683 C9 L35 9 L35 C10 C10 C 0 1 Y N N 30.075 52.705 23.165 -2.212 0.707 -1.952 C10 L35 10 L35 C11 C11 C 0 1 Y N N 29.411 51.898 22.237 -1.222 0.693 -0.978 C11 L35 11 L35 C12 C12 C 0 1 Y N N 28.705 52.515 21.203 -1.482 0.137 0.267 C12 L35 12 L35 C13 C13 C 0 1 Y N N 28.661 53.904 21.078 -2.724 -0.402 0.536 C13 L35 13 L35 C14 C14 C 0 1 N N N 29.085 56.961 20.781 -5.732 0.135 0.379 C14 L35 14 L35 C15 C15 C 0 1 N N N 29.914 56.546 19.565 -5.023 0.726 1.600 C15 L35 15 L35 C16 C16 C 0 1 N N N 29.483 58.367 21.208 -5.931 1.227 -0.673 C16 L35 16 L35 C17 C17 C 0 1 N N N 27.615 57.051 20.435 -7.073 -0.413 0.794 C17 L35 17 L35 N1 N1 N 0 1 N N N 29.888 48.393 22.681 2.343 1.282 -0.878 N1 L35 18 L35 N2 N2 N 0 1 N N N 29.386 50.532 22.277 0.039 1.239 -1.253 N2 L35 19 L35 O1 O1 O 0 1 N N N 30.644 50.048 24.061 1.060 -0.346 -0.079 O1 L35 20 L35 O2 O2 O 0 1 N N N 29.320 56.100 21.920 -4.937 -0.917 -0.170 O2 L35 21 L35 O3 O3 O 0 1 N N N 26.777 56.883 21.346 -7.991 0.400 1.340 O3 L35 22 L35 O4 O4 O 0 1 N N N 27.270 57.318 19.260 -7.322 -1.585 0.636 O4 L35 23 L35 CL1 CL1 CL 0 0 N N N 29.530 43.220 22.819 4.889 -3.090 -0.106 CL1 L35 24 L35 CL2 CL2 CL 0 0 N N N 31.570 46.143 27.012 7.025 1.712 1.144 CL2 L35 25 L35 H2 H2 H 0 1 N N N 30.942 48.199 25.109 4.484 2.477 0.113 H2 L35 26 L35 H4 H4 H 0 1 N N N 30.665 43.940 25.336 6.706 -1.098 0.809 H4 L35 27 L35 H6 H6 H 0 1 N N N 29.294 45.996 21.819 2.791 -1.324 -0.872 H6 L35 28 L35 H9 H9 H 0 1 N N N 30.548 54.714 23.760 -4.222 0.174 -2.440 H9 L35 29 L35 H10 H10 H 0 1 N N N 30.622 52.254 23.980 -2.010 1.140 -2.921 H10 L35 30 L35 H12 H12 H 0 1 N N N 28.181 51.903 20.483 -0.712 0.126 1.025 H12 L35 31 L35 H13 H13 H 0 1 N N N 28.105 54.353 20.269 -2.927 -0.835 1.505 H13 L35 32 L35 H151 1H15 H 0 0 N N N 30.404 55.582 19.767 -5.685 1.435 2.097 H151 L35 33 L35 H152 2H15 H 0 0 N N N 30.678 57.311 19.364 -4.762 -0.074 2.292 H152 L35 34 L35 H153 3H15 H 0 0 N N N 29.256 56.446 18.689 -4.116 1.239 1.280 H153 L35 35 L35 H161 1H16 H 0 0 N N N 28.712 59.081 20.883 -4.959 1.574 -1.025 H161 L35 36 L35 H162 2H16 H 0 0 N N N 30.446 58.631 20.746 -6.499 0.824 -1.512 H162 L35 37 L35 H163 3H16 H 0 0 N N N 29.579 58.405 22.303 -6.477 2.062 -0.233 H163 L35 38 L35 HN1 HN1 H 0 1 N N N 29.491 48.261 21.773 2.399 2.150 -1.308 HN1 L35 39 L35 HN2 HN2 H 0 1 N N N 28.721 50.101 21.668 0.117 2.014 -1.831 HN2 L35 40 L35 HO3 HO3 H 0 1 N N N 25.901 56.990 20.995 -8.851 0.049 1.607 HO3 L35 41 # 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 L35 C1 C2 SING Y N 1 L35 C1 C6 DOUB Y N 2 L35 C1 N1 SING N N 3 L35 C2 C3 DOUB Y N 4 L35 C2 H2 SING N N 5 L35 C3 C4 SING Y N 6 L35 C3 CL2 SING N N 7 L35 C4 C5 DOUB Y N 8 L35 C4 H4 SING N N 9 L35 C5 C6 SING Y N 10 L35 C5 CL1 SING N N 11 L35 C6 H6 SING N N 12 L35 C7 N1 SING N N 13 L35 C7 N2 SING N N 14 L35 C7 O1 DOUB N N 15 L35 C8 C9 SING Y N 16 L35 C8 C13 DOUB Y N 17 L35 C8 O2 SING N N 18 L35 C9 C10 DOUB Y N 19 L35 C9 H9 SING N N 20 L35 C10 C11 SING Y N 21 L35 C10 H10 SING N N 22 L35 C11 C12 DOUB Y N 23 L35 C11 N2 SING N N 24 L35 C12 C13 SING Y N 25 L35 C12 H12 SING N N 26 L35 C13 H13 SING N N 27 L35 C14 C15 SING N N 28 L35 C14 C16 SING N N 29 L35 C14 C17 SING N N 30 L35 C14 O2 SING N N 31 L35 C15 H151 SING N N 32 L35 C15 H152 SING N N 33 L35 C15 H153 SING N N 34 L35 C16 H161 SING N N 35 L35 C16 H162 SING N N 36 L35 C16 H163 SING N N 37 L35 C17 O3 SING N N 38 L35 C17 O4 DOUB N N 39 L35 N1 HN1 SING N N 40 L35 N2 HN2 SING N N 41 L35 O3 HO3 SING N N 42 # 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 L35 SMILES ACDLabs 10.04 "Clc2cc(NC(=O)Nc1ccc(OC(C(=O)O)(C)C)cc1)cc(Cl)c2" L35 SMILES_CANONICAL CACTVS 3.341 "CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(O)=O" L35 SMILES CACTVS 3.341 "CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(O)=O" L35 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C(=O)O)Oc1ccc(cc1)NC(=O)Nc2cc(cc(c2)Cl)Cl" L35 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C(=O)O)Oc1ccc(cc1)NC(=O)Nc2cc(cc(c2)Cl)Cl" L35 InChI InChI 1.03 "InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)" L35 InChIKey InChI 1.03 OYJPTSMWFKGZJM-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 L35 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid" L35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(3,5-dichlorophenyl)carbamoylamino]phenoxy]-2-methyl-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 L35 "Create component" 2005-11-16 RCSB L35 "Modify descriptor" 2011-06-04 RCSB #