data_2DU # _chem_comp.id 2DU _chem_comp.name "{2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 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 402.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2DU _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 4MUJ _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 2DU O O O 0 1 N N N 19.633 10.707 -0.836 -1.991 2.672 -1.376 O 2DU 1 2DU C C C 0 1 N N N 18.517 11.169 -0.907 -1.735 3.080 -0.268 C 2DU 2 2DU OXT OXT O 0 1 N N N 18.237 12.351 -0.826 -1.462 4.380 -0.077 OXT 2DU 3 2DU CA CA C 0 1 N N N 17.465 10.178 -1.284 -1.729 2.129 0.902 CA 2DU 4 2DU N N N 0 1 Y N N 16.074 10.375 -1.222 -2.061 0.780 0.437 N 2DU 5 2DU CAZ CAZ C 0 1 Y N N 15.345 10.272 -2.337 -3.317 0.216 0.445 CAZ 2DU 6 2DU CAM CAM C 0 1 Y N N 15.705 10.120 -3.612 -4.564 0.680 0.854 CAM 2DU 7 2DU CAL CAL C 0 1 Y N N 14.787 10.089 -4.625 -5.671 -0.130 0.741 CAL 2DU 8 2DU CAW CAW C 0 1 Y N N 13.438 10.188 -4.364 -5.558 -1.417 0.219 CAW 2DU 9 2DU OAS OAS O 0 1 N N N 12.572 10.148 -5.368 -6.662 -2.204 0.115 OAS 2DU 10 2DU CAA CAA C 0 1 N N N 11.266 9.986 -5.107 -7.900 -1.646 0.559 CAA 2DU 11 2DU CAN CAN C 0 1 Y N N 13.114 10.355 -3.007 -4.333 -1.897 -0.193 CAN 2DU 12 2DU CAY CAY C 0 1 Y N N 14.059 10.413 -2.043 -3.197 -1.084 -0.083 CAY 2DU 13 2DU CAO CAO C 0 1 Y N N 14.014 10.567 -0.710 -1.832 -1.274 -0.406 CAO 2DU 14 2DU CAX CAX C 0 1 Y N N 15.251 10.519 -0.204 -1.167 -0.132 -0.089 CAX 2DU 15 2DU CAU CAU C 0 1 N N N 15.608 10.604 1.105 0.274 0.094 -0.271 CAU 2DU 16 2DU OAC OAC O 0 1 N N N 16.647 11.065 1.430 0.784 1.122 0.133 OAC 2DU 17 2DU NAR NAR N 0 1 N N N 14.818 10.061 2.001 1.030 -0.837 -0.886 NAR 2DU 18 2DU SBB SBB S 0 1 N N N 15.130 10.022 3.668 2.672 -0.640 -0.980 SBB 2DU 19 2DU OAD OAD O 0 1 N N N 16.082 8.991 3.932 3.120 -1.779 -1.702 OAD 2DU 20 2DU OAE OAE O 0 1 N N N 15.559 11.292 4.106 2.838 0.671 -1.503 OAE 2DU 21 2DU CAQ CAQ C 0 1 N N N 13.575 9.545 4.479 3.237 -0.715 0.742 CAQ 2DU 22 2DU CAV CAV C 0 1 Y N N 13.693 9.269 5.835 4.733 -0.547 0.787 CAV 2DU 23 2DU CAJ CAJ C 0 1 Y N N 13.794 7.979 6.282 5.283 0.716 0.905 CAJ 2DU 24 2DU CAH CAH C 0 1 Y N N 13.872 7.686 7.615 6.656 0.871 0.947 CAH 2DU 25 2DU CAG CAG C 0 1 Y N N 13.859 8.712 8.497 7.479 -0.237 0.871 CAG 2DU 26 2DU CAI CAI C 0 1 Y N N 13.725 10.015 8.080 6.929 -1.500 0.754 CAI 2DU 27 2DU CAK CAK C 0 1 Y N N 13.684 10.274 6.740 5.556 -1.655 0.717 CAK 2DU 28 2DU H1 H1 H 0 1 N N N 19.031 12.857 -0.698 -1.482 4.952 -0.857 H1 2DU 29 2DU H2 H2 H 0 1 N N N 17.659 9.300 -0.651 -0.739 2.122 1.359 H2 2DU 30 2DU H3 H3 H 0 1 N N N 17.672 9.926 -2.334 -2.466 2.452 1.637 H3 2DU 31 2DU H4 H4 H 0 1 N N N 16.753 10.018 -3.852 -4.663 1.676 1.260 H4 2DU 32 2DU H5 H5 H 0 1 N N N 15.125 9.985 -5.646 -6.636 0.235 1.060 H5 2DU 33 2DU H6 H6 H 0 1 N N N 10.701 9.976 -6.051 -8.124 -0.750 -0.020 H6 2DU 34 2DU H7 H7 H 0 1 N N N 11.113 9.033 -4.579 -8.698 -2.376 0.421 H7 2DU 35 2DU H8 H8 H 0 1 N N N 10.913 10.815 -4.477 -7.824 -1.386 1.615 H8 2DU 36 2DU H9 H9 H 0 1 N N N 12.075 10.440 -2.725 -4.249 -2.895 -0.597 H9 2DU 37 2DU H10 H10 H 0 1 N N N 13.113 10.709 -0.132 -1.397 -2.166 -0.833 H10 2DU 38 2DU H11 H11 H 0 1 N N N 13.971 9.640 1.678 0.613 -1.622 -1.273 H11 2DU 39 2DU H12 H12 H 0 1 N N N 12.857 10.370 4.358 2.763 0.082 1.315 H12 2DU 40 2DU H13 H13 H 0 1 N N N 13.188 8.645 3.978 2.966 -1.680 1.171 H13 2DU 41 2DU H14 H14 H 0 1 N N N 13.813 7.173 5.564 4.640 1.582 0.964 H14 2DU 42 2DU H15 H15 H 0 1 N N N 13.942 6.663 7.955 7.086 1.857 1.038 H15 2DU 43 2DU H16 H16 H 0 1 N N N 13.956 8.503 9.552 8.552 -0.116 0.904 H16 2DU 44 2DU H17 H17 H 0 1 N N N 13.654 10.818 8.798 7.573 -2.366 0.695 H17 2DU 45 2DU H18 H18 H 0 1 N N N 13.644 11.297 6.397 5.127 -2.642 0.630 H18 2DU 46 # 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 2DU OAS CAA SING N N 1 2DU OAS CAW SING N N 2 2DU CAL CAW DOUB Y N 3 2DU CAL CAM SING Y N 4 2DU CAW CAN SING Y N 5 2DU CAM CAZ DOUB Y N 6 2DU CAN CAY DOUB Y N 7 2DU CAZ CAY SING Y N 8 2DU CAZ N SING Y N 9 2DU CAY CAO SING Y N 10 2DU CA N SING N N 11 2DU CA C SING N N 12 2DU N CAX SING Y N 13 2DU C O DOUB N N 14 2DU C OXT SING N N 15 2DU CAO CAX DOUB Y N 16 2DU CAX CAU SING N N 17 2DU CAU OAC DOUB N N 18 2DU CAU NAR SING N N 19 2DU NAR SBB SING N N 20 2DU SBB OAD DOUB N N 21 2DU SBB OAE DOUB N N 22 2DU SBB CAQ SING N N 23 2DU CAQ CAV SING N N 24 2DU CAV CAJ DOUB Y N 25 2DU CAV CAK SING Y N 26 2DU CAJ CAH SING Y N 27 2DU CAK CAI DOUB Y N 28 2DU CAH CAG DOUB Y N 29 2DU CAI CAG SING Y N 30 2DU OXT H1 SING N N 31 2DU CA H2 SING N N 32 2DU CA H3 SING N N 33 2DU CAM H4 SING N N 34 2DU CAL H5 SING N N 35 2DU CAA H6 SING N N 36 2DU CAA H7 SING N N 37 2DU CAA H8 SING N N 38 2DU CAN H9 SING N N 39 2DU CAO H10 SING N N 40 2DU NAR H11 SING N N 41 2DU CAQ H12 SING N N 42 2DU CAQ H13 SING N N 43 2DU CAJ H14 SING N N 44 2DU CAH H15 SING N N 45 2DU CAG H16 SING N N 46 2DU CAI H17 SING N N 47 2DU CAK H18 SING N N 48 # 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 2DU SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)c2cc1cc(OC)ccc1n2CC(=O)O)Cc3ccccc3" 2DU InChI InChI 1.03 "InChI=1S/C19H18N2O6S/c1-27-15-7-8-16-14(9-15)10-17(21(16)11-18(22)23)19(24)20-28(25,26)12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,24)(H,22,23)" 2DU InChIKey InChI 1.03 YVDIPFZVZYBIQS-UHFFFAOYSA-N 2DU SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccccc3" 2DU SMILES CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccccc3" 2DU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccccc3" 2DU SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccccc3" # 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 2DU "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid" 2DU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-methoxy-2-[(phenylmethyl)sulfonylcarbamoyl]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 2DU "Create component" 2013-09-25 RCSB 2DU "Initial release" 2014-08-27 RCSB #