data_7AV # _chem_comp.id 7AV _chem_comp.name "{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 Cl N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-26 _chem_comp.pdbx_modified_date 2016-10-14 _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 475.990 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AV _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 5TF9 _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 7AV C1 C1 C 0 1 Y N N 17.198 10.067 9.488 3.737 1.276 -0.028 C1 7AV 1 7AV C2 C2 C 0 1 Y N N 17.939 10.441 8.357 3.745 -0.117 0.023 C2 7AV 2 7AV C3 C3 C 0 1 Y N N 19.215 10.999 8.524 2.538 -0.810 0.103 C3 7AV 3 7AV C12 C4 C 0 1 Y N N 21.219 12.578 12.101 -2.114 2.787 0.055 C12 7AV 4 7AV C13 C5 C 0 1 Y N N 20.684 13.820 11.744 -1.796 4.147 0.035 C13 7AV 5 7AV C14 C6 C 0 1 Y N N 21.439 14.735 11.011 -2.800 5.086 -0.070 C14 7AV 6 7AV C15 C7 C 0 1 Y N N 22.738 14.404 10.629 -4.124 4.687 -0.156 C15 7AV 7 7AV C16 C8 C 0 1 Y N N 23.274 13.166 10.976 -4.452 3.346 -0.137 C16 7AV 8 7AV C17 C9 C 0 1 Y N N 22.524 12.238 11.713 -3.454 2.387 -0.038 C17 7AV 9 7AV C18 C10 C 0 1 Y N N 17.307 10.287 6.989 5.030 -0.858 -0.008 C18 7AV 10 7AV C19 C11 C 0 1 Y N N 16.048 9.934 6.703 5.085 -2.200 -0.061 C19 7AV 11 7AV C21 C12 C 0 1 Y N N 17.336 10.445 4.676 7.266 -0.992 -0.018 C21 7AV 12 7AV C24 C13 C 0 1 N N N 19.233 10.837 3.211 9.684 -1.492 -0.043 C24 7AV 13 7AV C26 C14 C 0 1 N N N 24.475 10.728 11.969 -5.163 0.738 -0.106 C26 7AV 14 7AV C27 C15 C 0 1 Y N N 24.851 10.340 10.526 -5.325 -0.760 -0.072 C27 7AV 15 7AV C28 C16 C 0 1 Y N N 26.200 10.337 10.137 -5.482 -1.410 1.138 C28 7AV 16 7AV C29 C17 C 0 1 Y N N 26.569 9.992 8.831 -5.631 -2.784 1.171 C29 7AV 17 7AV C30 C18 C 0 1 Y N N 25.586 9.644 7.900 -5.622 -3.508 -0.008 C30 7AV 18 7AV C4 C19 C 0 1 Y N N 19.785 11.165 9.788 1.347 -0.120 0.131 C4 7AV 19 7AV C5 C20 C 0 1 Y N N 17.775 10.244 10.749 2.541 1.961 0.001 C5 7AV 20 7AV C6 C21 C 0 1 Y N N 19.039 10.783 10.910 1.337 1.276 0.079 C6 7AV 21 7AV N7 N1 N 0 1 N N N 19.395 10.855 12.283 0.247 2.153 0.096 N7 7AV 22 7AV C8 C22 C 0 1 N N N 18.536 9.928 13.019 0.716 3.539 0.024 C8 7AV 23 7AV C9 C23 C 0 1 N N N 17.235 9.923 12.140 2.249 3.445 -0.035 C9 7AV 24 7AV C10 C24 C 0 1 N N N 20.352 11.617 12.891 -1.045 1.777 0.167 C10 7AV 25 7AV O11 O1 O 0 1 N N N 20.575 11.587 14.093 -1.330 0.605 0.324 O11 7AV 26 7AV S20 S1 S 0 1 Y N N 15.709 9.939 4.986 6.779 -2.683 -0.083 S20 7AV 27 7AV N22 N2 N 0 1 Y N N 17.995 10.586 5.753 6.210 -0.240 0.009 N22 7AV 28 7AV N23 N3 N 0 1 N N N 17.807 10.656 3.473 8.574 -0.536 -0.002 N23 7AV 29 7AV O25 O2 O 0 1 N N N 23.063 10.990 12.061 -3.775 1.069 -0.020 O25 7AV 30 7AV C31 C25 C 0 1 Y N N 24.238 9.644 8.277 -5.464 -2.857 -1.219 C31 7AV 31 7AV C32 C26 C 0 1 Y N N 23.870 9.990 9.585 -5.321 -1.482 -1.250 C32 7AV 32 7AV CL3 CL1 CL 0 0 N N N 26.040 9.204 6.267 -5.801 -5.234 0.032 CL3 7AV 33 7AV H1 H1 H 0 1 N N N 16.206 9.652 9.387 4.669 1.819 -0.085 H1 7AV 34 7AV H2 H2 H 0 1 N N N 19.772 11.309 7.652 2.537 -1.889 0.143 H2 7AV 35 7AV H3 H3 H 0 1 N N N 19.676 14.073 12.039 -0.766 4.463 0.102 H3 7AV 36 7AV H4 H4 H 0 1 N N N 21.020 15.693 10.741 -2.553 6.137 -0.086 H4 7AV 37 7AV H5 H5 H 0 1 N N N 23.330 15.108 10.063 -4.904 5.429 -0.233 H5 7AV 38 7AV H6 H6 H 0 1 N N N 24.281 12.917 10.673 -5.486 3.043 -0.203 H6 7AV 39 7AV H7 H7 H 0 1 N N N 15.317 9.673 7.454 4.237 -2.867 -0.085 H7 7AV 40 7AV H8 H8 H 0 1 N N N 19.391 10.999 2.134 10.630 -0.951 -0.023 H8 7AV 41 7AV H9 H9 H 0 1 N N N 19.601 11.710 3.771 9.625 -2.153 0.822 H9 7AV 42 7AV H10 H10 H 0 1 N N N 19.781 9.939 3.531 9.622 -2.082 -0.956 H10 7AV 43 7AV H11 H11 H 0 1 N N N 24.736 9.902 12.647 -5.571 1.126 -1.039 H11 7AV 44 7AV H12 H12 H 0 1 N N N 25.032 11.631 12.259 -5.695 1.181 0.736 H12 7AV 45 7AV H13 H13 H 0 1 N N N 26.962 10.604 10.854 -5.489 -0.844 2.058 H13 7AV 46 7AV H14 H14 H 0 1 N N N 27.610 9.995 8.544 -5.753 -3.291 2.116 H14 7AV 47 7AV H15 H15 H 0 1 N N N 20.777 11.578 9.898 0.415 -0.661 0.192 H15 7AV 48 7AV H16 H16 H 0 1 N N N 18.330 10.295 14.036 0.328 4.023 -0.873 H16 7AV 49 7AV H17 H17 H 0 1 N N N 18.985 8.925 13.075 0.407 4.089 0.913 H17 7AV 50 7AV H18 H18 H 0 1 N N N 16.524 10.692 12.478 2.696 3.941 0.826 H18 7AV 51 7AV H19 H19 H 0 1 N N N 16.746 8.938 12.159 2.619 3.883 -0.962 H19 7AV 52 7AV H20 H20 H 0 1 N N N 17.356 11.483 3.139 8.755 0.416 0.035 H20 7AV 53 7AV H21 H21 H 0 1 N N N 23.478 9.376 7.558 -5.457 -3.422 -2.139 H21 7AV 54 7AV H22 H22 H 0 1 N N N 22.828 9.987 9.869 -5.198 -0.974 -2.195 H22 7AV 55 # 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 7AV C24 N23 SING N N 1 7AV N23 C21 SING N N 2 7AV C21 S20 SING Y N 3 7AV C21 N22 DOUB Y N 4 7AV S20 C19 SING Y N 5 7AV N22 C18 SING Y N 6 7AV CL3 C30 SING N N 7 7AV C19 C18 DOUB Y N 8 7AV C18 C2 SING N N 9 7AV C30 C31 DOUB Y N 10 7AV C30 C29 SING Y N 11 7AV C31 C32 SING Y N 12 7AV C2 C3 DOUB Y N 13 7AV C2 C1 SING Y N 14 7AV C3 C4 SING Y N 15 7AV C29 C28 DOUB Y N 16 7AV C1 C5 DOUB Y N 17 7AV C32 C27 DOUB Y N 18 7AV C4 C6 DOUB Y N 19 7AV C28 C27 SING Y N 20 7AV C27 C26 SING N N 21 7AV C15 C16 DOUB Y N 22 7AV C15 C14 SING Y N 23 7AV C5 C6 SING Y N 24 7AV C5 C9 SING N N 25 7AV C6 N7 SING N N 26 7AV C16 C17 SING Y N 27 7AV C14 C13 DOUB Y N 28 7AV C17 O25 SING N N 29 7AV C17 C12 DOUB Y N 30 7AV C13 C12 SING Y N 31 7AV C26 O25 SING N N 32 7AV C12 C10 SING N N 33 7AV C9 C8 SING N N 34 7AV N7 C10 SING N N 35 7AV N7 C8 SING N N 36 7AV C10 O11 DOUB N N 37 7AV C1 H1 SING N N 38 7AV C3 H2 SING N N 39 7AV C13 H3 SING N N 40 7AV C14 H4 SING N N 41 7AV C15 H5 SING N N 42 7AV C16 H6 SING N N 43 7AV C19 H7 SING N N 44 7AV C24 H8 SING N N 45 7AV C24 H9 SING N N 46 7AV C24 H10 SING N N 47 7AV C26 H11 SING N N 48 7AV C26 H12 SING N N 49 7AV C28 H13 SING N N 50 7AV C29 H14 SING N N 51 7AV C4 H15 SING N N 52 7AV C8 H16 SING N N 53 7AV C8 H17 SING N N 54 7AV C9 H18 SING N N 55 7AV C9 H19 SING N N 56 7AV N23 H20 SING N N 57 7AV C31 H21 SING N N 58 7AV C32 H22 SING N N 59 # 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 7AV SMILES ACDLabs 12.01 "c1c5c(ccc1c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=O)CC5" 7AV InChI InChI 1.03 "InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)" 7AV InChIKey InChI 1.03 GOAZOFMNXDONAU-UHFFFAOYSA-N 7AV SMILES_CANONICAL CACTVS 3.385 "CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5" 7AV SMILES CACTVS 3.385 "CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5" 7AV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4OCc5ccc(cc5)Cl" 7AV SMILES "OpenEye OEToolkits" 2.0.6 "CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4OCc5ccc(cc5)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 7AV "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone" 7AV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-[(4-chlorophenyl)methoxy]phenyl]-[5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AV "Create component" 2016-09-26 RCSB 7AV "Initial release" 2016-10-19 RCSB #