data_5X2 # _chem_comp.id 5X2 _chem_comp.name "3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-02-26 _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 497.006 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5X2 _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 5FDO _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 5X2 C10 C1 C 0 1 N N N 6.590 23.818 -6.532 1.634 -1.221 0.309 C10 5X2 1 5X2 C17 C2 C 0 1 N N N 4.203 19.305 -10.215 6.935 0.498 -2.264 C17 5X2 2 5X2 C20 C3 C 0 1 Y N N 6.736 21.107 -6.864 4.218 -0.629 0.839 C20 5X2 3 5X2 C21 C4 C 0 1 Y N N 6.798 19.616 -7.138 5.534 -0.339 1.143 C21 5X2 4 5X2 C22 C5 C 0 1 N N N 7.700 18.703 -6.317 6.013 -0.421 2.570 C22 5X2 5 5X2 C01 C6 C 0 1 Y N N 10.228 25.745 -8.483 -3.894 -3.227 -0.437 C01 5X2 6 5X2 C02 C7 C 0 1 Y N N 11.450 24.977 -9.066 -4.630 -4.302 -0.928 C02 5X2 7 5X2 C03 C8 C 0 1 Y N N 11.212 23.629 -9.662 -4.049 -5.547 -1.016 C03 5X2 8 5X2 C04 C9 C 0 1 Y N N 9.855 23.043 -9.708 -2.732 -5.743 -0.619 C04 5X2 9 5X2 C05 C10 C 0 1 Y N N 8.700 23.802 -9.144 -1.990 -4.705 -0.135 C05 5X2 10 5X2 C06 C11 C 0 1 Y N N 8.942 25.219 -8.510 -2.561 -3.430 -0.030 C06 5X2 11 5X2 C07 C12 C 0 1 Y N N 8.090 26.128 -7.939 -2.071 -2.180 0.420 C07 5X2 12 5X2 C08 C13 C 0 1 N N N 6.586 25.986 -7.756 -0.685 -1.904 0.942 C08 5X2 13 5X2 C09 C14 C 0 1 N N N 6.301 25.312 -6.424 0.226 -1.502 -0.220 C09 5X2 14 5X2 O11 O1 O 0 1 N N N 5.722 23.324 -7.492 2.485 -0.845 -0.776 O11 5X2 15 5X2 C12 C15 C 0 1 Y N N 8.873 27.204 -7.573 -3.076 -1.274 0.297 C12 5X2 16 5X2 N13 N1 N 0 1 Y N N 10.170 26.971 -7.904 -4.188 -1.900 -0.234 N13 5X2 17 5X2 C14 C16 C 0 1 Y N N 5.958 19.005 -8.230 6.413 0.026 0.139 C14 5X2 18 5X2 CL1 CL1 CL 0 0 N N N 6.107 17.250 -8.483 8.066 0.390 0.523 CL1 5X2 19 5X2 C16 C17 C 0 1 Y N N 5.040 19.867 -9.075 5.976 0.100 -1.172 C16 5X2 20 5X2 C18 C18 C 0 1 Y N N 4.984 21.350 -8.810 4.660 -0.189 -1.480 C18 5X2 21 5X2 C19 C19 C 0 1 Y N N 5.821 21.959 -7.705 3.779 -0.560 -0.475 C19 5X2 22 5X2 C23 C20 C 0 1 N N N 8.556 28.493 -6.895 -2.989 0.150 0.655 C23 5X2 23 5X2 O24 O2 O 0 1 N N N 7.524 28.739 -6.371 -1.952 0.602 1.101 O24 5X2 24 5X2 N25 N2 N 0 1 N N N 9.709 29.352 -6.936 -4.058 0.953 0.487 N25 5X2 25 5X2 S26 S1 S 0 1 N N N 9.677 30.888 -6.248 -3.960 2.557 0.889 S26 5X2 26 5X2 O27 O3 O 0 1 N N N 10.947 31.576 -6.521 -5.220 3.129 0.568 O27 5X2 27 5X2 O28 O4 O 0 1 N N N 9.578 30.821 -4.786 -3.391 2.610 2.191 O28 5X2 28 5X2 C29 C21 C 0 1 Y N N 6.058 33.191 -8.432 -0.944 4.456 -1.902 C29 5X2 29 5X2 C30 C22 C 0 1 Y N N 7.279 32.750 -9.220 -2.280 4.414 -2.253 C30 5X2 30 5X2 C31 C23 C 0 1 Y N N 8.394 32.024 -8.492 -3.201 3.835 -1.401 C31 5X2 31 5X2 C32 C24 C 0 1 Y N N 8.298 31.752 -7.011 -2.786 3.296 -0.197 C32 5X2 32 5X2 C33 C25 C 0 1 Y N N 7.093 32.173 -6.200 -1.449 3.338 0.154 C33 5X2 33 5X2 C34 C26 C 0 1 Y N N 5.979 32.906 -6.935 -0.529 3.918 -0.698 C34 5X2 34 5X2 H1 H1 H 0 1 N N N 6.410 23.324 -5.566 1.594 -0.410 1.037 H1 5X2 35 5X2 H2 H2 H 0 1 N N N 7.633 23.653 -6.840 2.028 -2.118 0.786 H2 5X2 36 5X2 H3 H3 H 0 1 N N N 4.787 19.332 -11.147 6.916 1.581 -2.387 H3 5X2 37 5X2 H4 H4 H 0 1 N N N 3.924 18.266 -9.987 7.942 0.180 -1.997 H4 5X2 38 5X2 H5 H5 H 0 1 N N N 3.293 19.911 -10.335 6.639 0.021 -3.199 H5 5X2 39 5X2 H6 H6 H 0 1 N N N 7.336 21.549 -6.082 3.533 -0.914 1.624 H6 5X2 40 5X2 H7 H7 H 0 1 N N N 8.688 18.637 -6.795 6.378 -1.427 2.773 H7 5X2 41 5X2 H8 H8 H 0 1 N N N 7.810 19.113 -5.302 6.819 0.297 2.724 H8 5X2 42 5X2 H9 H9 H 0 1 N N N 7.252 17.700 -6.260 5.188 -0.190 3.244 H9 5X2 43 5X2 H10 H10 H 0 1 N N N 12.441 25.407 -9.040 -5.655 -4.159 -1.238 H10 5X2 44 5X2 H11 H11 H 0 1 N N N 12.045 23.073 -10.066 -4.622 -6.379 -1.396 H11 5X2 45 5X2 H12 H12 H 0 1 N N N 9.700 22.069 -10.148 -2.291 -6.726 -0.695 H12 5X2 46 5X2 H13 H13 H 0 1 N N N 7.706 23.380 -9.172 -0.967 -4.867 0.171 H13 5X2 47 5X2 H14 H14 H 0 1 N N N 6.119 26.982 -7.771 -0.725 -1.093 1.669 H14 5X2 48 5X2 H15 H15 H 0 1 N N N 6.173 25.375 -8.572 -0.290 -2.801 1.419 H15 5X2 49 5X2 H16 H16 H 0 1 N N N 6.942 25.753 -5.646 -0.168 -0.604 -0.697 H16 5X2 50 5X2 H17 H17 H 0 1 N N N 5.244 25.462 -6.157 0.266 -2.312 -0.948 H17 5X2 51 5X2 H18 H18 H 0 1 N N N 10.940 27.589 -7.749 -5.039 -1.474 -0.423 H18 5X2 52 5X2 H19 H19 H 0 1 N N N 4.345 21.980 -9.410 4.319 -0.130 -2.503 H19 5X2 53 5X2 H20 H20 H 0 1 N N N 10.545 29.031 -7.381 -4.885 0.593 0.131 H20 5X2 54 5X2 H21 H21 H 0 1 N N N 5.248 33.705 -8.929 -0.224 4.905 -2.570 H21 5X2 55 5X2 H22 H22 H 0 1 N N N 7.352 32.950 -10.279 -2.605 4.835 -3.193 H22 5X2 56 5X2 H23 H23 H 0 1 N N N 9.266 31.698 -9.040 -4.245 3.803 -1.675 H23 5X2 57 5X2 H24 H24 H 0 1 N N N 7.025 31.962 -5.143 -1.125 2.917 1.094 H24 5X2 58 5X2 H25 H25 H 0 1 N N N 5.110 33.233 -6.382 0.516 3.946 -0.426 H25 5X2 59 # 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 5X2 C17 C16 SING N N 1 5X2 C04 C03 DOUB Y N 2 5X2 C04 C05 SING Y N 3 5X2 C03 C02 SING Y N 4 5X2 C30 C31 DOUB Y N 5 5X2 C30 C29 SING Y N 6 5X2 C05 C06 DOUB Y N 7 5X2 C16 C18 DOUB Y N 8 5X2 C16 C14 SING Y N 9 5X2 C02 C01 DOUB Y N 10 5X2 C18 C19 SING Y N 11 5X2 C06 C01 SING Y N 12 5X2 C06 C07 SING Y N 13 5X2 C31 C32 SING Y N 14 5X2 C01 N13 SING Y N 15 5X2 CL1 C14 SING N N 16 5X2 C29 C34 DOUB Y N 17 5X2 C14 C21 DOUB Y N 18 5X2 C07 C08 SING N N 19 5X2 C07 C12 DOUB Y N 20 5X2 N13 C12 SING Y N 21 5X2 C08 C09 SING N N 22 5X2 C19 O11 SING N N 23 5X2 C19 C20 DOUB Y N 24 5X2 C12 C23 SING N N 25 5X2 O11 C10 SING N N 26 5X2 C21 C20 SING Y N 27 5X2 C21 C22 SING N N 28 5X2 C32 S26 SING N N 29 5X2 C32 C33 DOUB Y N 30 5X2 N25 C23 SING N N 31 5X2 N25 S26 SING N N 32 5X2 C34 C33 SING Y N 33 5X2 C23 O24 DOUB N N 34 5X2 C10 C09 SING N N 35 5X2 O27 S26 DOUB N N 36 5X2 S26 O28 DOUB N N 37 5X2 C10 H1 SING N N 38 5X2 C10 H2 SING N N 39 5X2 C17 H3 SING N N 40 5X2 C17 H4 SING N N 41 5X2 C17 H5 SING N N 42 5X2 C20 H6 SING N N 43 5X2 C22 H7 SING N N 44 5X2 C22 H8 SING N N 45 5X2 C22 H9 SING N N 46 5X2 C02 H10 SING N N 47 5X2 C03 H11 SING N N 48 5X2 C04 H12 SING N N 49 5X2 C05 H13 SING N N 50 5X2 C08 H14 SING N N 51 5X2 C08 H15 SING N N 52 5X2 C09 H16 SING N N 53 5X2 C09 H17 SING N N 54 5X2 N13 H18 SING N N 55 5X2 C18 H19 SING N N 56 5X2 N25 H20 SING N N 57 5X2 C29 H21 SING N N 58 5X2 C30 H22 SING N N 59 5X2 C31 H23 SING N N 60 5X2 C33 H24 SING N N 61 5X2 C34 H25 SING N N 62 # 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 5X2 InChI InChI 1.03 "InChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)" 5X2 InChIKey InChI 1.03 SMGRUAFEHILHHU-UHFFFAOYSA-N 5X2 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl" 5X2 SMILES CACTVS 3.385 "Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl" 5X2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3[nH]c2C(=O)NS(=O)(=O)c4ccccc4" 5X2 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3[nH]c2C(=O)NS(=O)(=O)c4ccccc4" # 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 5X2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5X2 "Create component" 2015-12-17 RCSB 5X2 "Initial release" 2016-03-02 RCSB #