data_03L # _chem_comp.id 03L _chem_comp.name "2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H14 Cl3 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-18 _chem_comp.pdbx_modified_date 2012-03-30 _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 466.765 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 03L _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 3TFP _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 03L OAA OAA O 0 1 N N N -5.231 -26.021 8.890 4.539 1.938 2.141 OAA 03L 1 03L OAB OAB O 0 1 N N N -5.248 -27.517 6.149 3.437 0.004 1.535 OAB 03L 2 03L OAC OAC O 0 1 N N N -7.450 -26.051 8.921 6.619 1.208 1.883 OAC 03L 3 03L CLAD CLAD CL 0 0 N N N 4.782 -30.221 9.592 -7.196 2.102 -0.726 CLAD 03L 4 03L CLAE CLAE CL 0 0 N N N -3.939 -30.338 4.634 1.574 -4.048 -0.303 CLAE 03L 5 03L CAF CAF C 0 1 Y N N -7.044 -30.228 10.063 5.778 2.137 -2.307 CAF 03L 6 03L CLAF CLAF CL 0 0 N N N -0.294 -28.892 8.400 -3.612 -0.668 2.218 CLAF 03L 7 03L CAG CAG C 0 1 Y N N -6.306 -30.982 9.162 4.713 1.408 -2.806 CAG 03L 8 03L CAH CAH C 0 1 Y N N -0.153 -31.083 3.908 -2.091 -2.917 -1.425 CAH 03L 9 03L CAI CAI C 0 1 Y N N -1.526 -31.189 3.960 -0.934 -3.653 -1.244 CAI 03L 10 03L CAJ CAJ C 0 1 Y N N 0.480 -29.991 4.481 -2.193 -1.646 -0.894 CAJ 03L 11 03L CAK CAK C 0 1 Y N N -7.049 -28.841 9.985 6.013 2.191 -0.946 CAK 03L 12 03L CAL CAL C 0 1 Y N N -5.564 -30.342 8.180 3.867 0.730 -1.948 CAL 03L 13 03L CAM CAM C 0 1 Y N N 4.064 -28.903 7.362 -4.523 2.187 -1.148 CAM 03L 14 03L CAN CAN C 0 1 Y N N 2.300 -29.506 8.881 -5.272 0.775 0.640 CAN 03L 15 03L CAO CAO C 0 1 Y N N 3.143 -28.318 6.515 -3.214 1.841 -0.879 CAO 03L 16 03L CAP CAP C 0 1 Y N N 1.386 -28.919 8.033 -3.964 0.428 0.918 CAP 03L 17 03L CAQ CAQ C 0 1 N N N -2.468 -28.051 5.839 1.181 -1.268 0.784 CAQ 03L 18 03L NAR NAR N 0 1 N N N -3.325 -28.605 6.888 2.075 -0.551 -0.129 NAR 03L 19 03L SAS SAS S 0 1 N N N 0.578 -27.611 5.833 -1.260 0.514 0.502 SAS 03L 20 03L CAT CAT C 0 1 N N N -6.324 -26.675 8.934 5.418 1.568 1.389 CAT 03L 21 03L CAU CAU C 0 1 N N N -4.716 -28.292 6.972 3.181 0.053 0.348 CAU 03L 22 03L CAV CAV C 0 1 Y N N 3.640 -29.496 8.542 -5.552 1.657 -0.388 CAV 03L 23 03L CAW CAW C 0 1 Y N N -2.269 -30.203 4.583 0.125 -3.120 -0.529 CAW 03L 24 03L CAX CAX C 0 1 Y N N 1.808 -28.325 6.863 -2.929 0.959 0.156 CAX 03L 25 03L CAY CAY C 0 1 Y N N -0.265 -29.001 5.103 -1.132 -1.107 -0.176 CAY 03L 26 03L CAZ CAZ C 0 1 Y N N -6.308 -28.200 9.005 5.171 1.514 -0.067 CAZ 03L 27 03L CBA CBA C 0 1 Y N N -5.565 -28.956 8.102 4.084 0.778 -0.574 CBA 03L 28 03L CBB CBB C 0 1 Y N N -1.643 -29.102 5.153 0.029 -1.849 0.005 CBB 03L 29 03L HOAC HOAC H 0 0 N N N -7.293 -25.115 8.877 6.733 1.260 2.842 HOAC 03L 30 03L HAF HAF H 0 1 N N N -7.619 -30.723 10.831 6.433 2.663 -2.986 HAF 03L 31 03L HAG HAG H 0 1 N N N -6.309 -32.060 9.225 4.541 1.370 -3.871 HAG 03L 32 03L HAH HAH H 0 1 N N N 0.430 -31.851 3.421 -2.913 -3.335 -1.987 HAH 03L 33 03L HAI HAI H 0 1 N N N -2.021 -32.040 3.515 -0.857 -4.647 -1.660 HAI 03L 34 03L HAJ HAJ H 0 1 N N N 1.556 -29.911 4.443 -3.096 -1.072 -1.037 HAJ 03L 35 03L HAK HAK H 0 1 N N N -7.630 -28.262 10.688 6.849 2.757 -0.564 HAK 03L 36 03L HAL HAL H 0 1 N N N -4.986 -30.922 7.476 3.036 0.164 -2.344 HAL 03L 37 03L HAM HAM H 0 1 N N N 5.113 -28.899 7.106 -4.745 2.876 -1.950 HAM 03L 38 03L HAN HAN H 0 1 N N N 1.973 -29.969 9.800 -6.077 0.363 1.231 HAN 03L 39 03L HAO HAO H 0 1 N N N 3.464 -27.860 5.591 -2.412 2.254 -1.473 HAO 03L 40 03L HAQ HAQ H 0 1 N N N -1.787 -27.318 6.297 1.730 -2.072 1.273 HAQ 03L 41 03L HAQA HAQA H 0 0 N N N -3.108 -27.565 5.087 0.800 -0.578 1.536 HAQA 03L 42 03L HNAR HNAR H 0 0 N N N -2.925 -29.221 7.566 1.871 -0.512 -1.077 HNAR 03L 43 # 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 03L OAA CAT DOUB N N 1 03L OAB CAU DOUB N N 2 03L OAC CAT SING N N 3 03L OAC HOAC SING N N 4 03L CAV CLAD SING N N 5 03L CAW CLAE SING N N 6 03L CAG CAF DOUB Y N 7 03L CAK CAF SING Y N 8 03L CAF HAF SING N N 9 03L CAP CLAF SING N N 10 03L CAL CAG SING Y N 11 03L CAG HAG SING N N 12 03L CAH CAI DOUB Y N 13 03L CAH CAJ SING Y N 14 03L CAH HAH SING N N 15 03L CAI CAW SING Y N 16 03L CAI HAI SING N N 17 03L CAJ CAY DOUB Y N 18 03L CAJ HAJ SING N N 19 03L CAZ CAK DOUB Y N 20 03L CAK HAK SING N N 21 03L CBA CAL DOUB Y N 22 03L CAL HAL SING N N 23 03L CAO CAM DOUB Y N 24 03L CAM CAV SING Y N 25 03L CAM HAM SING N N 26 03L CAP CAN SING Y N 27 03L CAV CAN DOUB Y N 28 03L CAN HAN SING N N 29 03L CAO CAX SING Y N 30 03L CAO HAO SING N N 31 03L CAX CAP DOUB Y N 32 03L CBB CAQ SING N N 33 03L CAQ NAR SING N N 34 03L CAQ HAQ SING N N 35 03L CAQ HAQA SING N N 36 03L NAR CAU SING N N 37 03L NAR HNAR SING N N 38 03L CAY SAS SING N N 39 03L SAS CAX SING N N 40 03L CAT CAZ SING N N 41 03L CAU CBA SING N N 42 03L CAW CBB DOUB Y N 43 03L CAY CBB SING Y N 44 03L CBA CAZ SING Y N 45 # 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 03L SMILES ACDLabs 12.01 "Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2ccccc2C(=O)O" 03L InChI InChI 1.03 "InChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)" 03L InChIKey InChI 1.03 HLWGMGIORMMWMJ-UHFFFAOYSA-N 03L SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccccc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3Cl" 03L SMILES CACTVS 3.370 "OC(=O)c1ccccc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3Cl" 03L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(c(c1)C(=O)NCc2c(cccc2Cl)Sc3ccc(cc3Cl)Cl)C(=O)O" 03L SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(c(c1)C(=O)NCc2c(cccc2Cl)Sc3ccc(cc3Cl)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 03L "SYSTEMATIC NAME" ACDLabs 12.01 "2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid" 03L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[[2-chloranyl-6-(2,4-dichlorophenyl)sulfanyl-phenyl]methylcarbamoyl]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 03L "Create component" 2011-08-18 RCSB #