data_2DJ # _chem_comp.id 2DJ _chem_comp.name "(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-25 _chem_comp.pdbx_modified_date 2014-08-22 _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 444.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2DJ _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 4MUF _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 2DJ O O O 0 1 N N N 19.997 10.867 -0.413 2.010 3.001 -3.283 O 2DJ 1 2DJ C C C 0 1 N N N 18.784 11.142 -0.663 2.261 2.294 -2.170 C 2DJ 2 2DJ OXT OXT O 0 1 N N N 18.232 12.258 -0.591 2.793 2.825 -1.224 OXT 2DJ 3 2DJ CA CA C 0 1 N N N 17.917 10.024 -1.169 1.878 0.838 -2.100 CA 2DJ 4 2DJ N N N 0 1 Y N N 16.422 10.264 -1.056 2.254 0.297 -0.791 N 2DJ 5 2DJ CBB CBB C 0 1 Y N N 15.589 10.207 -2.112 3.426 -0.366 -0.505 CBB 2DJ 6 2DJ CAO CAO C 0 1 Y N N 15.856 9.986 -3.409 4.534 -0.711 -1.273 CAO 2DJ 7 2DJ CAN CAN C 0 1 Y N N 14.846 9.975 -4.367 5.584 -1.391 -0.701 CAN 2DJ 8 2DJ CAW CAW C 0 1 Y N N 13.532 10.174 -3.959 5.552 -1.741 0.648 CAW 2DJ 9 2DJ OAT OAT O 0 1 N N N 12.569 10.166 -4.936 6.598 -2.413 1.198 OAT 2DJ 10 2DJ CAA CAA C 0 1 N N N 11.463 9.288 -4.836 7.693 -2.727 0.335 CAA 2DJ 11 2DJ CAP CAP C 0 1 Y N N 13.293 10.417 -2.581 4.465 -1.408 1.428 CAP 2DJ 12 2DJ CBA CBA C 0 1 Y N N 14.316 10.422 -1.695 3.388 -0.716 0.859 CBA 2DJ 13 2DJ CAQ CAQ C 0 1 Y N N 14.353 10.607 -0.369 2.158 -0.241 1.373 CAQ 2DJ 14 2DJ CAZ CAZ C 0 1 Y N N 15.630 10.479 0.015 1.493 0.372 0.359 CAZ 2DJ 15 2DJ CAV CAV C 0 1 N N N 16.091 10.641 1.257 0.173 1.010 0.468 CAV 2DJ 16 2DJ OAF OAF O 0 1 N N N 17.051 9.994 1.701 -0.373 1.451 -0.526 OAF 2DJ 17 2DJ NAS NAS N 0 1 N N N 15.549 11.671 1.908 -0.432 1.106 1.668 NAS 2DJ 18 2DJ SBE SBE S 0 1 N N N 16.205 11.978 3.357 -1.971 1.709 1.774 SBE 2DJ 19 2DJ OAG OAG O 0 1 N N N 15.817 13.408 3.826 -2.332 1.649 3.147 OAG 2DJ 20 2DJ OAH OAH O 0 1 N N N 17.728 11.811 3.167 -1.983 2.913 1.020 OAH 2DJ 21 2DJ CAY CAY C 0 1 Y N N 15.783 10.838 4.551 -3.032 0.583 0.931 CAY 2DJ 22 2DJ CAL CAL C 0 1 Y N N 14.725 11.182 5.362 -3.276 0.744 -0.421 CAL 2DJ 23 2DJ CAJ CAJ C 0 1 Y N N 14.336 10.343 6.381 -4.108 -0.140 -1.082 CAJ 2DJ 24 2DJ CAX CAX C 0 1 Y N N 15.010 9.143 6.587 -4.696 -1.184 -0.393 CAX 2DJ 25 2DJ CBD CBD C 0 1 N N N 14.512 8.383 7.631 -5.604 -2.147 -1.114 CBD 2DJ 26 2DJ CAC CAC C 0 1 N N N 13.620 7.274 7.089 -6.789 -1.383 -1.708 CAC 2DJ 27 2DJ CAD CAD C 0 1 N N N 15.626 7.752 8.452 -4.827 -2.836 -2.237 CAD 2DJ 28 2DJ CAB CAB C 0 1 N N N 13.719 9.350 8.519 -6.117 -3.199 -0.129 CAB 2DJ 29 2DJ CAK CAK C 0 1 Y N N 16.103 8.777 5.766 -4.451 -1.345 0.958 CAK 2DJ 30 2DJ CAM CAM C 0 1 Y N N 16.495 9.643 4.739 -3.615 -0.464 1.619 CAM 2DJ 31 2DJ H1 H1 H 0 1 N N N 20.454 11.658 -0.151 2.274 3.932 -3.280 H1 2DJ 32 2DJ H2 H2 H 0 1 N N N 18.161 9.118 -0.595 0.801 0.739 -2.238 H2 2DJ 33 2DJ H3 H3 H 0 1 N N N 18.156 9.861 -2.230 2.397 0.288 -2.884 H3 2DJ 34 2DJ H4 H4 H 0 1 N N N 16.877 9.813 -3.716 4.569 -0.446 -2.320 H4 2DJ 35 2DJ H5 H5 H 0 1 N N N 15.079 9.815 -5.409 6.441 -1.657 -1.302 H5 2DJ 36 2DJ H6 H6 H 0 1 N N N 10.805 9.426 -5.706 8.458 -3.262 0.897 H6 2DJ 37 2DJ H7 H7 H 0 1 N N N 11.822 8.248 -4.809 7.342 -3.353 -0.486 H7 2DJ 38 2DJ H8 H8 H 0 1 N N N 10.903 9.507 -3.915 8.116 -1.806 -0.066 H8 2DJ 39 2DJ H9 H9 H 0 1 N N N 12.286 10.600 -2.237 4.443 -1.681 2.473 H9 2DJ 40 2DJ H10 H10 H 0 1 N N N 13.510 10.820 0.272 1.811 -0.344 2.391 H10 2DJ 41 2DJ H11 H11 H 0 1 N N N 14.797 12.211 1.531 0.033 0.822 2.470 H11 2DJ 42 2DJ H12 H12 H 0 1 N N N 14.200 12.111 5.198 -2.817 1.559 -0.959 H12 2DJ 43 2DJ H13 H13 H 0 1 N N N 13.509 10.615 7.020 -4.300 -0.014 -2.138 H13 2DJ 44 2DJ H14 H14 H 0 1 N N N 13.229 6.676 7.925 -6.423 -0.633 -2.410 H14 2DJ 45 2DJ H15 H15 H 0 1 N N N 12.781 7.717 6.532 -7.445 -2.079 -2.230 H15 2DJ 46 2DJ H16 H16 H 0 1 N N N 14.205 6.628 6.418 -7.342 -0.892 -0.908 H16 2DJ 47 2DJ H17 H17 H 0 1 N N N 15.189 7.159 9.269 -3.982 -3.381 -1.814 H17 2DJ 48 2DJ H18 H18 H 0 1 N N N 16.231 7.098 7.807 -5.483 -3.533 -2.759 H18 2DJ 49 2DJ H19 H19 H 0 1 N N N 16.263 8.543 8.874 -4.461 -2.087 -2.939 H19 2DJ 50 2DJ H20 H20 H 0 1 N N N 13.295 8.801 9.373 -6.671 -2.708 0.671 H20 2DJ 51 2DJ H21 H21 H 0 1 N N N 14.388 10.141 8.888 -6.774 -3.895 -0.651 H21 2DJ 52 2DJ H22 H22 H 0 1 N N N 12.905 9.802 7.933 -5.273 -3.743 0.294 H22 2DJ 53 2DJ H23 H23 H 0 1 N N N 16.625 7.846 5.929 -4.910 -2.161 1.496 H23 2DJ 54 2DJ H24 H24 H 0 1 N N N 17.331 9.396 4.102 -3.421 -0.592 2.673 H24 2DJ 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 2DJ OAT CAA SING N N 1 2DJ OAT CAW SING N N 2 2DJ CAN CAW DOUB Y N 3 2DJ CAN CAO SING Y N 4 2DJ CAW CAP SING Y N 5 2DJ CAO CBB DOUB Y N 6 2DJ CAP CBA DOUB Y N 7 2DJ CBB CBA SING Y N 8 2DJ CBB N SING Y N 9 2DJ CBA CAQ SING Y N 10 2DJ CA N SING N N 11 2DJ CA C SING N N 12 2DJ N CAZ SING Y N 13 2DJ C OXT DOUB N N 14 2DJ C O SING N N 15 2DJ CAQ CAZ DOUB Y N 16 2DJ CAZ CAV SING N N 17 2DJ CAV OAF DOUB N N 18 2DJ CAV NAS SING N N 19 2DJ NAS SBE SING N N 20 2DJ OAH SBE DOUB N N 21 2DJ SBE OAG DOUB N N 22 2DJ SBE CAY SING N N 23 2DJ CAY CAM DOUB Y N 24 2DJ CAY CAL SING Y N 25 2DJ CAM CAK SING Y N 26 2DJ CAL CAJ DOUB Y N 27 2DJ CAK CAX DOUB Y N 28 2DJ CAJ CAX SING Y N 29 2DJ CAX CBD SING N N 30 2DJ CAC CBD SING N N 31 2DJ CBD CAD SING N N 32 2DJ CBD CAB SING N N 33 2DJ O H1 SING N N 34 2DJ CA H2 SING N N 35 2DJ CA H3 SING N N 36 2DJ CAO H4 SING N N 37 2DJ CAN H5 SING N N 38 2DJ CAA H6 SING N N 39 2DJ CAA H7 SING N N 40 2DJ CAA H8 SING N N 41 2DJ CAP H9 SING N N 42 2DJ CAQ H10 SING N N 43 2DJ NAS H11 SING N N 44 2DJ CAL H12 SING N N 45 2DJ CAJ H13 SING N N 46 2DJ CAC H14 SING N N 47 2DJ CAC H15 SING N N 48 2DJ CAC H16 SING N N 49 2DJ CAD H17 SING N N 50 2DJ CAD H18 SING N N 51 2DJ CAD H19 SING N N 52 2DJ CAB H20 SING N N 53 2DJ CAB H21 SING N N 54 2DJ CAB H22 SING N N 55 2DJ CAK H23 SING N N 56 2DJ CAM H24 SING N N 57 # 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 2DJ SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)C(C)(C)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O" 2DJ InChI InChI 1.03 "InChI=1S/C22H24N2O6S/c1-22(2,3)15-5-8-17(9-6-15)31(28,29)23-21(27)19-12-14-11-16(30-4)7-10-18(14)24(19)13-20(25)26/h5-12H,13H2,1-4H3,(H,23,27)(H,25,26)" 2DJ InChIKey InChI 1.03 MOBCJUUCVPLZOG-UHFFFAOYSA-N 2DJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(C)(C)C" 2DJ SMILES CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(C)(C)C" 2DJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC" 2DJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC" # 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 2DJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid" 2DJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[(4-tert-butylphenyl)sulfonylcarbamoyl]-5-methoxy-indol-1-yl]ethanoic 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 2DJ "Create component" 2013-09-25 RCSB 2DJ "Initial release" 2014-08-27 RCSB #