data_2DK # _chem_comp.id 2DK _chem_comp.name "{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N3 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 397.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2DK _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 4MUG _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 2DK O O O 0 1 N N N 18.187 12.185 -0.746 1.132 -4.414 0.157 O 2DK 1 2DK C C C 0 1 N N N 18.581 10.990 -0.752 1.405 -3.130 -0.124 C 2DK 2 2DK OXT OXT O 0 1 N N N 19.714 10.511 -0.781 1.705 -2.808 -1.249 OXT 2DK 3 2DK CA CA C 0 1 N N N 17.532 9.918 -0.836 1.337 -2.090 0.965 CA 2DK 4 2DK N N N 0 1 Y N N 16.098 10.260 -0.938 1.676 -0.778 0.409 N 2DK 5 2DK CAX CAX C 0 1 Y N N 15.365 10.192 -2.113 2.925 -0.199 0.424 CAX 2DK 6 2DK CAH CAH C 0 1 Y N N 15.777 10.057 -3.424 4.158 -0.613 0.919 CAH 2DK 7 2DK CAG CAG C 0 1 Y N N 14.901 10.093 -4.449 5.261 0.200 0.787 CAG 2DK 8 2DK CAU CAU C 0 1 Y N N 13.486 10.224 -4.200 5.157 1.441 0.161 CAU 2DK 9 2DK OAQ OAQ O 0 1 N N N 12.622 10.161 -5.266 6.257 2.231 0.041 OAQ 2DK 10 2DK CAA CAA C 0 1 N N N 11.267 9.716 -4.964 7.481 1.726 0.578 CAA 2DK 11 2DK CAI CAI C 0 1 Y N N 13.084 10.490 -2.824 3.946 1.871 -0.337 CAI 2DK 12 2DK CAW CAW C 0 1 Y N N 14.037 10.424 -1.838 2.815 1.054 -0.210 CAW 2DK 13 2DK CAJ CAJ C 0 1 Y N N 13.976 10.513 -0.456 1.462 1.201 -0.603 CAJ 2DK 14 2DK CAV CAV C 0 1 Y N N 15.226 10.463 0.104 0.796 0.079 -0.223 CAV 2DK 15 2DK CAT CAT C 0 1 N N N 15.447 10.416 1.500 -0.634 -0.180 -0.446 CAT 2DK 16 2DK OAC OAC O 0 1 N N N 14.488 10.358 2.294 -1.150 -1.180 0.016 OAC 2DK 17 2DK NAP NAP N 0 1 N N N 16.652 9.912 1.969 -1.373 0.691 -1.162 NAP 2DK 18 2DK SBA SBA S 0 1 N N N 16.858 9.585 3.614 -3.007 0.466 -1.307 SBA 2DK 19 2DK OAD OAD O 0 1 N N N 15.914 8.485 4.093 -3.495 1.554 -2.080 OAD 2DK 20 2DK OAE OAE O 0 1 N N N 16.517 10.787 4.506 -3.194 -0.894 -1.674 OAE 2DK 21 2DK NAY NAY N 0 1 N N N 18.409 9.182 3.896 -3.662 0.637 0.205 NAY 2DK 22 2DK CAM CAM C 0 1 N N N 19.369 10.186 3.431 -4.113 1.950 0.691 CAM 2DK 23 2DK CAK CAK C 0 1 N N N 20.656 9.884 4.156 -5.540 1.802 1.230 CAK 2DK 24 2DK OAR OAR O 0 1 N N N 21.102 8.645 3.510 -5.577 0.729 2.174 OAR 2DK 25 2DK CAL CAL C 0 1 N N N 20.206 7.533 3.983 -5.252 -0.549 1.620 CAL 2DK 26 2DK CAN CAN C 0 1 N N N 18.783 7.790 3.482 -3.815 -0.522 1.099 CAN 2DK 27 2DK H1 H1 H 0 1 N N N 18.938 12.767 -0.769 1.188 -5.045 -0.574 H1 2DK 28 2DK H2 H2 H 0 1 N N N 17.642 9.301 0.068 0.329 -2.061 1.377 H2 2DK 29 2DK H3 H3 H 0 1 N N N 17.773 9.314 -1.723 2.045 -2.344 1.754 H3 2DK 30 2DK H4 H4 H 0 1 N N N 16.827 9.919 -3.634 4.249 -1.572 1.406 H4 2DK 31 2DK H5 H5 H 0 1 N N N 15.262 10.023 -5.465 6.215 -0.126 1.173 H5 2DK 32 2DK H6 H6 H 0 1 N N N 10.670 9.705 -5.888 7.364 1.549 1.647 H6 2DK 33 2DK H7 H7 H 0 1 N N N 11.301 8.703 -4.537 7.737 0.790 0.081 H7 2DK 34 2DK H8 H8 H 0 1 N N N 10.808 10.404 -4.239 8.277 2.453 0.415 H8 2DK 35 2DK H9 H9 H 0 1 N N N 12.059 10.734 -2.586 3.869 2.833 -0.822 H9 2DK 36 2DK H10 H10 H 0 1 N N N 13.060 10.609 0.108 1.037 2.051 -1.116 H10 2DK 37 2DK H11 H11 H 0 1 N N N 17.402 9.741 1.330 -0.947 1.449 -1.592 H11 2DK 38 2DK H12 H12 H 0 1 N N N 19.513 10.105 2.343 -3.453 2.293 1.488 H12 2DK 39 2DK H13 H13 H 0 1 N N N 19.017 11.198 3.680 -4.103 2.668 -0.129 H13 2DK 40 2DK H14 H14 H 0 1 N N N 21.390 10.691 4.016 -5.842 2.728 1.720 H14 2DK 41 2DK H15 H15 H 0 1 N N N 20.480 9.731 5.231 -6.220 1.588 0.406 H15 2DK 42 2DK H16 H16 H 0 1 N N N 20.209 7.500 5.082 -5.347 -1.314 2.391 H16 2DK 43 2DK H17 H17 H 0 1 N N N 20.569 6.573 3.586 -5.931 -0.773 0.798 H17 2DK 44 2DK H18 H18 H 0 1 N N N 18.089 7.064 3.931 -3.608 -1.440 0.549 H18 2DK 45 2DK H19 H19 H 0 1 N N N 18.748 7.701 2.386 -3.125 -0.432 1.937 H19 2DK 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 2DK OAQ CAA SING N N 1 2DK OAQ CAU SING N N 2 2DK CAG CAU DOUB Y N 3 2DK CAG CAH SING Y N 4 2DK CAU CAI SING Y N 5 2DK CAH CAX DOUB Y N 6 2DK CAI CAW DOUB Y N 7 2DK CAX CAW SING Y N 8 2DK CAX N SING Y N 9 2DK CAW CAJ SING Y N 10 2DK N CA SING N N 11 2DK N CAV SING Y N 12 2DK CA C SING N N 13 2DK OXT C DOUB N N 14 2DK C O SING N N 15 2DK CAJ CAV DOUB Y N 16 2DK CAV CAT SING N N 17 2DK CAT NAP SING N N 18 2DK CAT OAC DOUB N N 19 2DK NAP SBA SING N N 20 2DK CAM NAY SING N N 21 2DK CAM CAK SING N N 22 2DK CAN NAY SING N N 23 2DK CAN CAL SING N N 24 2DK OAR CAL SING N N 25 2DK OAR CAK SING N N 26 2DK SBA NAY SING N N 27 2DK SBA OAD DOUB N N 28 2DK SBA OAE DOUB N N 29 2DK O H1 SING N N 30 2DK CA H2 SING N N 31 2DK CA H3 SING N N 32 2DK CAH H4 SING N N 33 2DK CAG H5 SING N N 34 2DK CAA H6 SING N N 35 2DK CAA H7 SING N N 36 2DK CAA H8 SING N N 37 2DK CAI H9 SING N N 38 2DK CAJ H10 SING N N 39 2DK NAP H11 SING N N 40 2DK CAM H12 SING N N 41 2DK CAM H13 SING N N 42 2DK CAK H14 SING N N 43 2DK CAK H15 SING N N 44 2DK CAL H16 SING N N 45 2DK CAL H17 SING N N 46 2DK CAN H18 SING N N 47 2DK CAN H19 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 2DK SMILES ACDLabs 12.01 "O=S(=O)(N1CCOCC1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O" 2DK InChI InChI 1.03 "InChI=1S/C16H19N3O7S/c1-25-12-2-3-13-11(8-12)9-14(19(13)10-15(20)21)16(22)17-27(23,24)18-4-6-26-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,17,22)(H,20,21)" 2DK InChIKey InChI 1.03 BNCOTZAAIISTRX-UHFFFAOYSA-N 2DK SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)N3CCOCC3" 2DK SMILES CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)N3CCOCC3" 2DK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)N3CCOCC3" 2DK SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)N3CCOCC3" # 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 2DK "SYSTEMATIC NAME" ACDLabs 12.01 "{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid" 2DK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-methoxy-2-(morpholin-4-ylsulfonylcarbamoyl)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 2DK "Create component" 2013-09-25 RCSB 2DK "Initial release" 2014-08-27 RCSB #