data_2DQ # _chem_comp.id 2DQ _chem_comp.name "(5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N2 O7 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 418.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2DQ _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 4MUI _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 2DQ O O O 0 1 N N N 18.293 12.361 -0.719 1.650 -3.904 2.142 O 2DQ 1 2DQ C C C 0 1 N N N 18.710 11.231 -0.934 1.879 -2.879 1.306 C 2DQ 2 2DQ OXT OXT O 0 1 N N N 19.843 10.832 -0.721 2.315 -3.088 0.199 OXT 2DQ 3 2DQ CA CA C 0 1 N N N 17.780 10.244 -1.561 1.592 -1.467 1.749 CA 2DQ 4 2DQ N N N 0 1 Y N N 16.333 10.485 -1.354 1.923 -0.539 0.664 N 2DQ 5 2DQ CBA CBA C 0 1 Y N N 15.554 10.353 -2.430 3.118 0.129 0.517 CBA 2DQ 6 2DQ CAM CAM C 0 1 Y N N 15.872 10.093 -3.715 4.292 0.151 1.264 CAM 2DQ 7 2DQ CAL CAL C 0 1 Y N N 14.895 9.995 -4.706 5.349 0.936 0.863 CAL 2DQ 8 2DQ CAW CAW C 0 1 Y N N 13.573 10.193 -4.336 5.257 1.714 -0.289 CAW 2DQ 9 2DQ OAS OAS O 0 1 N N N 12.644 10.108 -5.328 6.311 2.484 -0.670 OAS 2DQ 10 2DQ CAB CAB C 0 1 N N N 11.351 9.886 -4.848 7.476 2.445 0.156 CAB 2DQ 11 2DQ CAN CAN C 0 1 Y N N 13.288 10.495 -2.961 4.104 1.707 -1.045 CAN 2DQ 12 2DQ CAZ CAZ C 0 1 Y N N 14.286 10.556 -2.044 3.020 0.913 -0.648 CAZ 2DQ 13 2DQ CAO CAO C 0 1 Y N N 14.328 10.818 -0.702 1.730 0.691 -1.189 CAO 2DQ 14 2DQ CAY CAY C 0 1 Y N N 15.596 10.791 -0.284 1.089 -0.194 -0.382 CAY 2DQ 15 2DQ CAU CAU C 0 1 N N N 16.047 10.958 1.008 -0.276 -0.701 -0.586 CAU 2DQ 16 2DQ OAD OAD O 0 1 N N N 16.940 10.259 1.480 -0.788 -1.423 0.248 OAD 2DQ 17 2DQ NAQ NAQ N 0 1 N N N 15.476 11.915 1.737 -0.959 -0.367 -1.699 NAQ 2DQ 18 2DQ SBC SBC S 0 1 N N N 15.906 12.184 3.359 -2.539 -0.833 -1.872 SBC 2DQ 19 2DQ OAE OAE O 0 1 N N N 15.342 13.497 3.731 -2.979 -0.304 -3.115 OAE 2DQ 20 2DQ OAF OAF O 0 1 N N N 17.371 12.323 3.692 -2.586 -2.217 -1.556 OAF 2DQ 21 2DQ CAX CAX C 0 1 Y N N 15.297 10.886 4.343 -3.466 -0.005 -0.623 CAX 2DQ 22 2DQ CAJ CAJ C 0 1 Y N N 13.976 10.466 4.212 -3.636 -0.595 0.615 CAJ 2DQ 23 2DQ CAH CAH C 0 1 Y N N 13.482 9.434 5.034 -4.363 0.051 1.596 CAH 2DQ 24 2DQ CAV CAV C 0 1 Y N N 14.334 8.828 5.982 -4.922 1.294 1.337 CAV 2DQ 25 2DQ OAR OAR O 0 1 N N N 13.864 7.799 6.760 -5.637 1.933 2.301 OAR 2DQ 26 2DQ CAA CAA C 0 1 N N N 14.526 7.664 8.052 -6.184 3.210 1.964 CAA 2DQ 27 2DQ CAI CAI C 0 1 Y N N 15.660 9.255 6.081 -4.750 1.885 0.094 CAI 2DQ 28 2DQ CAK CAK C 0 1 Y N N 16.158 10.289 5.275 -4.018 1.236 -0.882 CAK 2DQ 29 2DQ H1 H1 H 0 1 N N N 18.991 12.893 -0.356 1.849 -4.791 1.814 H1 2DQ 30 2DQ H2 H2 H 0 1 N N N 18.017 9.252 -1.150 0.535 -1.372 1.998 H2 2DQ 31 2DQ H3 H3 H 0 1 N N N 17.969 10.247 -2.645 2.195 -1.231 2.625 H3 2DQ 32 2DQ H4 H4 H 0 1 N N N 16.909 9.957 -3.983 4.374 -0.448 2.159 H4 2DQ 33 2DQ H5 H5 H 0 1 N N N 15.160 9.772 -5.729 6.257 0.949 1.447 H5 2DQ 34 2DQ H6 H6 H 0 1 N N N 10.650 9.827 -5.694 8.239 3.103 -0.260 H6 2DQ 35 2DQ H7 H7 H 0 1 N N N 11.326 8.941 -4.285 7.219 2.778 1.162 H7 2DQ 36 2DQ H8 H8 H 0 1 N N N 11.058 10.715 -4.186 7.858 1.426 0.198 H8 2DQ 37 2DQ H9 H9 H 0 1 N N N 12.268 10.675 -2.654 4.036 2.312 -1.937 H9 2DQ 38 2DQ H10 H10 H 0 1 N N N 13.469 11.016 -0.078 1.329 1.141 -2.085 H10 2DQ 39 2DQ H11 H11 H 0 1 N N N 14.774 12.492 1.318 -0.525 0.147 -2.398 H11 2DQ 40 2DQ H12 H12 H 0 1 N N N 13.331 10.931 3.481 -3.201 -1.563 0.816 H12 2DQ 41 2DQ H13 H13 H 0 1 N N N 12.457 9.108 4.939 -4.496 -0.410 2.563 H13 2DQ 42 2DQ H14 H14 H 0 1 N N N 14.087 6.819 8.603 -6.729 3.608 2.819 H14 2DQ 43 2DQ H15 H15 H 0 1 N N N 15.600 7.482 7.896 -5.376 3.892 1.698 H15 2DQ 44 2DQ H16 H16 H 0 1 N N N 14.391 8.589 8.631 -6.862 3.102 1.118 H16 2DQ 45 2DQ H17 H17 H 0 1 N N N 16.316 8.778 6.794 -5.184 2.852 -0.110 H17 2DQ 46 2DQ H18 H18 H 0 1 N N N 17.182 10.618 5.370 -3.880 1.697 -1.849 H18 2DQ 47 # 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 2DQ OAS CAB SING N N 1 2DQ OAS CAW SING N N 2 2DQ CAL CAW DOUB Y N 3 2DQ CAL CAM SING Y N 4 2DQ CAW CAN SING Y N 5 2DQ CAM CBA DOUB Y N 6 2DQ CAN CAZ DOUB Y N 7 2DQ CBA CAZ SING Y N 8 2DQ CBA N SING Y N 9 2DQ CAZ CAO SING Y N 10 2DQ CA N SING N N 11 2DQ CA C SING N N 12 2DQ N CAY SING Y N 13 2DQ C OXT DOUB N N 14 2DQ C O SING N N 15 2DQ CAO CAY DOUB Y N 16 2DQ CAY CAU SING N N 17 2DQ CAU OAD DOUB N N 18 2DQ CAU NAQ SING N N 19 2DQ NAQ SBC SING N N 20 2DQ SBC OAF DOUB N N 21 2DQ SBC OAE DOUB N N 22 2DQ SBC CAX SING N N 23 2DQ CAJ CAX DOUB Y N 24 2DQ CAJ CAH SING Y N 25 2DQ CAX CAK SING Y N 26 2DQ CAH CAV DOUB Y N 27 2DQ CAK CAI DOUB Y N 28 2DQ CAV CAI SING Y N 29 2DQ CAV OAR SING N N 30 2DQ OAR CAA SING N N 31 2DQ O H1 SING N N 32 2DQ CA H2 SING N N 33 2DQ CA H3 SING N N 34 2DQ CAM H4 SING N N 35 2DQ CAL H5 SING N N 36 2DQ CAB H6 SING N N 37 2DQ CAB H7 SING N N 38 2DQ CAB H8 SING N N 39 2DQ CAN H9 SING N N 40 2DQ CAO H10 SING N N 41 2DQ NAQ H11 SING N N 42 2DQ CAJ H12 SING N N 43 2DQ CAH H13 SING N N 44 2DQ CAA H14 SING N N 45 2DQ CAA H15 SING N N 46 2DQ CAA H16 SING N N 47 2DQ CAI H17 SING N N 48 2DQ CAK H18 SING N N 49 # 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 2DQ SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC)cc1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O" 2DQ InChI InChI 1.03 "InChI=1S/C19H18N2O7S/c1-27-13-3-6-15(7-4-13)29(25,26)20-19(24)17-10-12-9-14(28-2)5-8-16(12)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)" 2DQ InChIKey InChI 1.03 RSBKMGDPRRZEJA-UHFFFAOYSA-N 2DQ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O" 2DQ SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O" 2DQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC" 2DQ SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(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 2DQ "SYSTEMATIC NAME" ACDLabs 12.01 "(5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid" 2DQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-methoxy-2-[(4-methoxyphenyl)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 2DQ "Create component" 2013-09-25 RCSB 2DQ "Initial release" 2014-08-27 RCSB #