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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h20-22H 
L35 InChIKey         InChI                1.02b OYJPTSMWFKGZJM-BSJJUNIUCR                                                                                                                   
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                                                                                             
# 
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"  
# 
