data_19G # _chem_comp.id 19G _chem_comp.name "3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-08 _chem_comp.pdbx_modified_date 2013-01-04 _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 374.881 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 19G _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 4HW3 _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 19G OAC OAC O 0 1 N N N 34.299 -7.975 18.834 2.020 -2.775 -0.471 OAC 19G 1 19G CAQ CAQ C 0 1 N N N 35.151 -8.370 19.666 3.163 -2.618 -0.086 CAQ 19G 2 19G OAD OAD O 0 1 N N N 36.110 -9.096 19.299 3.896 -3.681 0.300 OAD 19G 3 19G CAW CAW C 0 1 Y N N 34.950 -7.927 21.070 3.746 -1.271 -0.047 CAW 19G 4 19G S S S 0 1 Y N N 33.438 -7.523 21.705 5.378 -0.904 0.485 S 19G 5 19G CAX CAX C 0 1 Y N N 33.897 -7.098 23.283 5.142 0.814 0.187 CAX 19G 6 19G CAH CAH C 0 1 Y N N 33.206 -6.651 24.407 6.013 1.895 0.360 CAH 19G 7 19G CAF CAF C 0 1 Y N N 33.875 -6.391 25.595 5.601 3.170 0.055 CAF 19G 8 19G CAG CAG C 0 1 Y N N 35.264 -6.568 25.647 4.317 3.393 -0.427 CAG 19G 9 19G CAI CAI C 0 1 Y N N 35.968 -6.997 24.529 3.453 2.358 -0.603 CAI 19G 10 19G CAY CAY C 0 1 Y N N 35.293 -7.272 23.340 3.847 1.033 -0.298 CAY 19G 11 19G CAV CAV C 0 1 Y N N 35.887 -7.731 22.115 3.108 -0.155 -0.417 CAV 19G 12 19G CAN CAN C 0 1 N N N 37.351 -7.992 21.963 1.689 -0.171 -0.924 CAN 19G 13 19G CAL CAL C 0 1 N N N 37.770 -9.421 22.108 0.725 -0.004 0.253 CAL 19G 14 19G CAM CAM C 0 1 N N N 37.826 -10.010 23.483 -0.716 -0.021 -0.262 CAM 19G 15 19G OAO OAO O 0 1 N N N 38.723 -9.318 24.274 -1.616 0.134 0.837 OAO 19G 16 19G CAT CAT C 0 1 Y N N 38.947 -9.621 25.590 -2.944 0.141 0.550 CAT 19G 17 19G CAJ CAJ C 0 1 Y N N 38.049 -10.392 26.295 -3.372 -0.004 -0.761 CAJ 19G 18 19G CAR CAR C 0 1 Y N N 38.318 -10.680 27.632 -4.723 0.003 -1.051 CAR 19G 19 19G CAA CAA C 0 1 N N N 37.348 -11.503 28.420 -5.189 -0.155 -2.475 CAA 19G 20 19G CAU CAU C 0 1 Y N N 39.470 -10.202 28.259 -5.649 0.155 -0.033 CAU 19G 21 19G CL CL CL 0 0 N N N 39.808 -10.563 29.927 -7.346 0.163 -0.400 CL 19G 22 19G CAS CAS C 0 1 Y N N 40.363 -9.428 27.535 -5.224 0.300 1.275 CAS 19G 23 19G CAB CAB C 0 1 N N N 41.597 -8.910 28.209 -6.234 0.464 2.381 CAB 19G 24 19G CAK CAK C 0 1 Y N N 40.102 -9.143 26.195 -3.874 0.288 1.569 CAK 19G 25 19G H1 H1 H 0 1 N N N 36.047 -9.256 18.365 3.471 -4.548 0.253 H1 19G 26 19G H2 H2 H 0 1 N N N 32.137 -6.505 24.353 7.012 1.727 0.735 H2 19G 27 19G H3 H3 H 0 1 N N N 33.333 -6.057 26.467 6.277 4.001 0.191 H3 19G 28 19G H4 H4 H 0 1 N N N 35.793 -6.369 26.567 4.002 4.398 -0.664 H4 19G 29 19G H5 H5 H 0 1 N N N 37.040 -7.118 24.581 2.458 2.549 -0.979 H5 19G 30 19G H6 H6 H 0 1 N N N 37.881 -7.404 22.727 1.546 0.648 -1.629 H6 19G 31 19G H7 H7 H 0 1 N N N 37.654 -7.650 20.962 1.492 -1.119 -1.423 H7 19G 32 19G H8 H8 H 0 1 N N N 37.064 -10.028 21.523 0.868 -0.823 0.958 H8 19G 33 19G H9 H9 H 0 1 N N N 38.777 -9.510 21.675 0.922 0.944 0.752 H9 19G 34 19G H10 H10 H 0 1 N N N 36.827 -9.957 23.939 -0.859 0.798 -0.967 H10 19G 35 19G H11 H11 H 0 1 N N N 38.142 -11.061 23.413 -0.912 -0.970 -0.761 H11 19G 36 19G H12 H12 H 0 1 N N N 37.154 -10.766 25.821 -2.650 -0.123 -1.555 H12 19G 37 19G H13 H13 H 0 1 N N N 37.613 -12.567 28.333 -5.333 -1.213 -2.695 H13 19G 38 19G H14 H14 H 0 1 N N N 37.386 -11.201 29.477 -6.131 0.376 -2.610 H14 19G 39 19G H15 H15 H 0 1 N N N 36.332 -11.345 28.030 -4.439 0.257 -3.150 H15 19G 40 19G H16 H16 H 0 1 N N N 41.386 -7.927 28.656 -6.509 -0.516 2.771 H16 19G 41 19G H17 H17 H 0 1 N N N 41.907 -9.612 28.997 -5.802 1.065 3.181 H17 19G 42 19G H18 H18 H 0 1 N N N 42.405 -8.810 27.469 -7.122 0.962 1.991 H18 19G 43 19G H19 H19 H 0 1 N N N 40.801 -8.548 25.626 -3.543 0.397 2.592 H19 19G 44 # 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 19G OAC CAQ DOUB N N 1 19G OAD CAQ SING N N 2 19G CAQ CAW SING N N 3 19G CAW S SING Y N 4 19G CAW CAV DOUB Y N 5 19G S CAX SING Y N 6 19G CAN CAL SING N N 7 19G CAN CAV SING N N 8 19G CAL CAM SING N N 9 19G CAV CAY SING Y N 10 19G CAX CAY DOUB Y N 11 19G CAX CAH SING Y N 12 19G CAY CAI SING Y N 13 19G CAM OAO SING N N 14 19G OAO CAT SING N N 15 19G CAH CAF DOUB Y N 16 19G CAI CAG DOUB Y N 17 19G CAT CAK DOUB Y N 18 19G CAT CAJ SING Y N 19 19G CAF CAG SING Y N 20 19G CAK CAS SING Y N 21 19G CAJ CAR DOUB Y N 22 19G CAS CAB SING N N 23 19G CAS CAU DOUB Y N 24 19G CAR CAU SING Y N 25 19G CAR CAA SING N N 26 19G CAU CL SING N N 27 19G OAD H1 SING N N 28 19G CAH H2 SING N N 29 19G CAF H3 SING N N 30 19G CAG H4 SING N N 31 19G CAI H5 SING N N 32 19G CAN H6 SING N N 33 19G CAN H7 SING N N 34 19G CAL H8 SING N N 35 19G CAL H9 SING N N 36 19G CAM H10 SING N N 37 19G CAM H11 SING N N 38 19G CAJ H12 SING N N 39 19G CAA H13 SING N N 40 19G CAA H14 SING N N 41 19G CAA H15 SING N N 42 19G CAB H16 SING N N 43 19G CAB H17 SING N N 44 19G CAB H18 SING N N 45 19G CAK H19 SING N N 46 # 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 19G SMILES ACDLabs 12.01 "Clc3c(cc(OCCCc1c2ccccc2sc1C(=O)O)cc3C)C" 19G InChI InChI 1.03 "InChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)" 19G InChIKey InChI 1.03 GFWMYYSJLSUPMD-UHFFFAOYSA-N 19G SMILES_CANONICAL CACTVS 3.370 "Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl" 19G SMILES CACTVS 3.370 "Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl" 19G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=O)O" 19G SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=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 19G "SYSTEMATIC NAME" ACDLabs 12.01 "3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid" 19G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-1-benzothiophene-2-carboxylic 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 19G "Create component" 2012-11-08 RCSB 19G "Initial release" 2013-01-04 RCSB #