data_4AE # _chem_comp.id 4AE _chem_comp.name "N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-19 _chem_comp.pdbx_modified_date 2015-06-19 _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 439.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4AE _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 4YAX _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 4AE CAA C1 C 0 1 N N N 36.213 -7.401 26.180 -7.114 1.710 -1.313 CAA 4AE 1 4AE OAS O1 O 0 1 N N N 35.700 -6.290 26.878 -6.637 0.984 -0.179 OAS 4AE 2 4AE CAU C2 C 0 1 Y N N 36.465 -5.059 26.915 -5.304 1.050 0.080 CAU 4AE 3 4AE CAK C3 C 0 1 Y N N 37.813 -4.996 26.619 -4.475 1.804 -0.737 CAK 4AE 4 4AE CAM C4 C 0 1 Y N N 38.495 -3.730 26.673 -3.121 1.872 -0.474 CAM 4AE 5 4AE CAJ C5 C 0 1 Y N N 35.779 -3.904 27.282 -4.774 0.369 1.166 CAJ 4AE 6 4AE CAL C6 C 0 1 Y N N 36.429 -2.648 27.330 -3.420 0.437 1.430 CAL 4AE 7 4AE CAV C7 C 0 1 Y N N 37.767 -2.590 27.006 -2.590 1.186 0.609 CAV 4AE 8 4AE OAT O2 O 0 1 N N N 38.342 -1.266 27.102 -1.257 1.252 0.868 OAT 4AE 9 4AE CAX C8 C 0 1 Y N N 39.590 -1.047 26.476 -0.518 0.122 0.708 CAX 4AE 10 4AE CAQ C9 C 0 1 Y N N 39.614 -0.883 25.073 -1.099 -1.013 0.170 CAQ 4AE 11 4AE CBB C10 C 0 1 Y N N 40.836 -0.624 24.409 -0.345 -2.165 0.006 CBB 4AE 12 4AE NBD N1 N 0 1 N N N 41.161 -0.374 23.071 -0.636 -3.435 -0.493 NBD 4AE 13 4AE CAC C11 C 0 1 N N N 40.187 -0.377 21.970 -1.935 -3.877 -1.007 CAC 4AE 14 4AE CAZ C12 C 0 1 N N N 42.498 -0.152 22.962 0.480 -4.185 -0.423 CAZ 4AE 15 4AE OAD O3 O 0 1 N N N 43.109 0.092 21.944 0.568 -5.345 -0.779 OAD 4AE 16 4AE NBC N2 N 0 1 N N N 43.032 -0.259 24.197 1.484 -3.457 0.101 NBC 4AE 17 4AE CAB C13 C 0 1 N N N 44.434 -0.075 24.528 2.852 -3.926 0.334 CAB 4AE 18 4AE CBA C14 C 0 1 Y N N 42.007 -0.538 25.117 0.999 -2.180 0.382 CBA 4AE 19 4AE CAP C15 C 0 1 Y N N 41.992 -0.711 26.562 1.581 -1.041 0.921 CAP 4AE 20 4AE CAW C16 C 0 1 Y N N 40.833 -0.963 27.242 0.826 0.110 1.079 CAW 4AE 21 4AE NAR N3 N 0 1 N N N 40.891 -1.186 28.715 1.413 1.263 1.618 NAR 4AE 22 4AE SBE S1 S 0 1 N N N 42.137 -2.127 29.465 2.992 1.626 1.274 SBE 4AE 23 4AE OAE O4 O 0 1 N N N 41.790 -2.536 30.911 3.244 2.902 1.846 OAE 4AE 24 4AE OAF O5 O 0 1 N N N 43.444 -1.312 29.441 3.749 0.467 1.596 OAF 4AE 25 4AE CAY C17 C 0 1 Y N N 42.489 -3.731 28.693 3.113 1.830 -0.472 CAY 4AE 26 4AE CAN C18 C 0 1 Y N N 43.734 -3.914 27.990 3.397 0.743 -1.277 CAN 4AE 27 4AE CAH C19 C 0 1 Y N N 43.998 -5.092 27.436 3.486 0.901 -2.647 CAH 4AE 28 4AE CAG C20 C 0 1 Y N N 43.042 -6.158 27.558 3.291 2.148 -3.212 CAG 4AE 29 4AE CAI C21 C 0 1 Y N N 41.825 -5.979 28.256 3.007 3.235 -2.407 CAI 4AE 30 4AE CAO C22 C 0 1 Y N N 41.561 -4.757 28.832 2.918 3.076 -1.037 CAO 4AE 31 4AE H1 H1 H 0 1 N N N 35.507 -8.241 26.257 -6.622 1.343 -2.214 H1 4AE 32 4AE H2 H2 H 0 1 N N N 36.354 -7.136 25.122 -8.191 1.572 -1.406 H2 4AE 33 4AE H3 H3 H 0 1 N N N 37.179 -7.694 26.616 -6.893 2.770 -1.185 H3 4AE 34 4AE H4 H4 H 0 1 N N N 38.352 -5.892 26.349 -4.888 2.338 -1.580 H4 4AE 35 4AE H5 H5 H 0 1 N N N 39.552 -3.665 26.459 -2.475 2.459 -1.110 H5 4AE 36 4AE H6 H6 H 0 1 N N N 34.731 -3.968 27.535 -5.420 -0.214 1.805 H6 4AE 37 4AE H7 H7 H 0 1 N N N 35.889 -1.756 27.614 -3.007 -0.093 2.276 H7 4AE 38 4AE H8 H8 H 0 1 N N N 38.698 -0.956 24.506 -2.139 -1.002 -0.121 H8 4AE 39 4AE H9 H9 H 0 1 N N N 39.183 -0.586 22.368 -1.990 -3.677 -2.077 H9 4AE 40 4AE H10 H10 H 0 1 N N N 40.188 0.606 21.477 -2.051 -4.947 -0.831 H10 4AE 41 4AE H11 H11 H 0 1 N N N 40.461 -1.153 21.240 -2.731 -3.336 -0.495 H11 4AE 42 4AE H12 H12 H 0 1 N N N 44.579 -0.223 25.608 2.938 -4.965 0.017 H12 4AE 43 4AE H13 H13 H 0 1 N N N 45.041 -0.806 23.973 3.548 -3.312 -0.238 H13 4AE 44 4AE H14 H14 H 0 1 N N N 44.745 0.944 24.253 3.086 -3.849 1.395 H14 4AE 45 4AE H15 H15 H 0 1 N N N 42.919 -0.639 27.111 2.621 -1.051 1.213 H15 4AE 46 4AE H16 H16 H 0 1 N N N 40.940 -0.278 29.132 0.895 1.849 2.191 H16 4AE 47 4AE H17 H17 H 0 1 N N N 44.443 -3.103 27.915 3.549 -0.231 -0.835 H17 4AE 48 4AE H18 H18 H 0 1 N N N 44.922 -5.247 26.899 3.708 0.052 -3.276 H18 4AE 49 4AE H19 H19 H 0 1 N N N 43.257 -7.116 27.107 3.362 2.272 -4.283 H19 4AE 50 4AE H20 H20 H 0 1 N N N 41.114 -6.788 28.336 2.855 4.209 -2.849 H20 4AE 51 4AE H21 H21 H 0 1 N N N 40.646 -4.598 29.384 2.692 3.925 -0.408 H21 4AE 52 # 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 4AE OAD CAZ DOUB N N 1 4AE CAC NBD SING N N 2 4AE CAZ NBD SING N N 3 4AE CAZ NBC SING N N 4 4AE NBD CBB SING N N 5 4AE NBC CAB SING N N 6 4AE NBC CBA SING N N 7 4AE CBB CAQ DOUB Y N 8 4AE CBB CBA SING Y N 9 4AE CAQ CAX SING Y N 10 4AE CBA CAP DOUB Y N 11 4AE CAA OAS SING N N 12 4AE CAX OAT SING N N 13 4AE CAX CAW DOUB Y N 14 4AE CAP CAW SING Y N 15 4AE CAK CAM DOUB Y N 16 4AE CAK CAU SING Y N 17 4AE CAM CAV SING Y N 18 4AE OAS CAU SING N N 19 4AE CAU CAJ DOUB Y N 20 4AE CAV OAT SING N N 21 4AE CAV CAL DOUB Y N 22 4AE CAW NAR SING N N 23 4AE CAJ CAL SING Y N 24 4AE CAH CAG DOUB Y N 25 4AE CAH CAN SING Y N 26 4AE CAG CAI SING Y N 27 4AE CAN CAY DOUB Y N 28 4AE CAI CAO DOUB Y N 29 4AE CAY CAO SING Y N 30 4AE CAY SBE SING N N 31 4AE NAR SBE SING N N 32 4AE OAF SBE DOUB N N 33 4AE SBE OAE DOUB N N 34 4AE CAA H1 SING N N 35 4AE CAA H2 SING N N 36 4AE CAA H3 SING N N 37 4AE CAK H4 SING N N 38 4AE CAM H5 SING N N 39 4AE CAJ H6 SING N N 40 4AE CAL H7 SING N N 41 4AE CAQ H8 SING N N 42 4AE CAC H9 SING N N 43 4AE CAC H10 SING N N 44 4AE CAC H11 SING N N 45 4AE CAB H12 SING N N 46 4AE CAB H13 SING N N 47 4AE CAB H14 SING N N 48 4AE CAP H15 SING N N 49 4AE NAR H16 SING N N 50 4AE CAN H17 SING N N 51 4AE CAH H18 SING N N 52 4AE CAG H19 SING N N 53 4AE CAI H20 SING N N 54 4AE CAO H21 SING N N 55 # 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 4AE SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)Nc3cc4c(cc3Oc2ccc(OC)cc2)N(C(=O)N4C)C" 4AE InChI InChI 1.03 "InChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-7-5-4-6-8-17)21(14-20(19)25(2)22(24)26)30-16-11-9-15(29-3)10-12-16/h4-14,23H,1-3H3" 4AE InChIKey InChI 1.03 KQJPZLNOKCNFSE-UHFFFAOYSA-N 4AE SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccccc4)cc1" 4AE SMILES CACTVS 3.385 "COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccccc4)cc1" 4AE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccccc4" 4AE SMILES "OpenEye OEToolkits" 1.9.2 "CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)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 4AE "SYSTEMATIC NAME" ACDLabs 12.01 "N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide" 4AE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4AE "Create component" 2015-02-19 RCSB 4AE "Initial release" 2015-06-24 RCSB #