data_2DV # _chem_comp.id 2DV _chem_comp.name "[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 F3 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 470.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2DV _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 4MUK _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 2DV O O O 0 1 N N N 19.012 9.500 -0.388 -3.411 2.671 -1.366 O 2DV 1 2DV C C C 0 1 N N N 17.770 9.578 -0.586 -3.109 3.078 -0.269 C 2DV 2 2DV OXT OXT O 0 1 N N N 16.921 8.731 -0.193 -2.830 4.379 -0.090 OXT 2DV 3 2DV CA CA C 0 1 N N N 17.280 10.831 -1.313 -3.052 2.127 0.898 CA 2DV 4 2DV N N N 0 1 Y N N 15.815 10.823 -1.401 -3.401 0.778 0.447 N 2DV 5 2DV CBC CBC C 0 1 Y N N 15.079 10.668 -2.519 -4.655 0.212 0.508 CBC 2DV 6 2DV CAO CAO C 0 1 Y N N 15.453 10.513 -3.794 -5.884 0.673 0.969 CAO 2DV 7 2DV CAN CAN C 0 1 Y N N 14.504 10.363 -4.800 -6.993 -0.139 0.902 CAN 2DV 8 2DV CAY CAY C 0 1 Y N N 13.156 10.371 -4.459 -6.900 -1.425 0.375 CAY 2DV 9 2DV OAU OAU O 0 1 N N N 12.249 10.214 -5.471 -8.007 -2.214 0.317 OAU 2DV 10 2DV CAA CAA C 0 1 N N N 10.954 9.738 -5.110 -9.226 -1.658 0.814 CAA 2DV 11 2DV CAP CAP C 0 1 Y N N 12.797 10.553 -3.105 -5.693 -1.903 -0.088 CAP 2DV 12 2DV CBB CBB C 0 1 Y N N 13.771 10.679 -2.168 -4.555 -1.088 -0.026 CBB 2DV 13 2DV CAQ CAQ C 0 1 Y N N 13.715 10.861 -0.825 -3.204 -1.276 -0.406 CAQ 2DV 14 2DV CBA CBA C 0 1 Y N N 14.970 10.935 -0.357 -2.529 -0.133 -0.116 CBA 2DV 15 2DV CAW CAW C 0 1 N N N 15.326 11.076 0.943 -1.097 0.096 -0.359 CAW 2DV 16 2DV OAC OAC O 0 1 N N N 16.141 11.947 1.314 -0.572 1.125 0.024 OAC 2DV 17 2DV NAT NAT N 0 1 N N N 14.744 10.133 1.761 -0.366 -0.834 -1.005 NAT 2DV 18 2DV SBF SBF S 0 1 N N N 15.092 10.117 3.460 1.270 -0.634 -1.169 SBF 2DV 19 2DV OAD OAD O 0 1 N N N 16.105 9.027 3.723 1.690 -1.772 -1.910 OAD 2DV 20 2DV OAE OAE O 0 1 N N N 15.558 11.518 3.890 1.412 0.678 -1.697 OAE 2DV 21 2DV CAS CAS C 0 1 N N N 13.603 9.621 4.413 1.907 -0.709 0.528 CAS 2DV 22 2DV CAX CAX C 0 1 Y N N 13.878 9.688 5.811 3.404 -0.538 0.511 CAX 2DV 23 2DV CAJ CAJ C 0 1 Y N N 13.352 10.730 6.557 4.225 -1.644 0.394 CAJ 2DV 24 2DV CAL CAL C 0 1 Y N N 13.576 10.845 7.922 5.598 -1.487 0.378 CAL 2DV 25 2DV CAZ CAZ C 0 1 Y N N 14.364 9.926 8.577 6.151 -0.224 0.478 CAZ 2DV 26 2DV CBE CBE C 0 1 N N N 14.579 10.059 9.986 7.648 -0.053 0.461 CBE 2DV 27 2DV FAH FAH F 0 1 N N N 13.949 11.360 10.559 7.997 1.072 1.216 FAH 2DV 28 2DV FAI FAI F 0 1 N N N 14.086 9.023 10.596 8.253 -1.188 1.010 FAI 2DV 29 2DV FAG FAG F 0 1 N N N 15.851 10.046 10.229 8.083 0.117 -0.858 FAG 2DV 30 2DV CAM CAM C 0 1 Y N N 14.902 8.871 7.831 5.330 0.882 0.593 CAM 2DV 31 2DV CAK CAK C 0 1 Y N N 14.671 8.749 6.455 3.957 0.726 0.605 CAK 2DV 32 2DV H1 H1 H 0 1 N N N 17.364 8.031 0.272 -2.884 4.951 -0.867 H1 2DV 33 2DV H2 H2 H 0 1 N N N 17.705 10.853 -2.327 -2.044 2.122 1.313 H2 2DV 34 2DV H3 H3 H 0 1 N N N 17.606 11.724 -0.759 -3.758 2.448 1.664 H3 2DV 35 2DV H4 H4 H 0 1 N N N 16.503 10.504 -4.045 -5.967 1.669 1.380 H4 2DV 36 2DV H5 H5 H 0 1 N N N 14.809 10.242 -5.829 -7.945 0.225 1.262 H5 2DV 37 2DV H6 H6 H 0 1 N N N 10.328 9.658 -6.011 -9.106 -1.399 1.865 H6 2DV 38 2DV H7 H7 H 0 1 N N N 11.046 8.749 -4.638 -9.475 -0.762 0.245 H7 2DV 39 2DV H8 H8 H 0 1 N N N 10.490 10.440 -4.402 -10.028 -2.389 0.709 H8 2DV 40 2DV H9 H9 H 0 1 N N N 11.757 10.592 -2.818 -5.624 -2.900 -0.496 H9 2DV 41 2DV H10 H10 H 0 1 N N N 12.814 10.934 -0.234 -2.786 -2.167 -0.851 H10 2DV 42 2DV H11 H11 H 0 1 N N N 14.119 9.455 1.374 -0.798 -1.620 -1.375 H11 2DV 43 2DV H12 H12 H 0 1 N N N 12.772 10.300 4.172 1.457 0.087 1.120 H12 2DV 44 2DV H13 H13 H 0 1 N N N 13.324 8.591 4.145 1.657 -1.675 0.967 H13 2DV 45 2DV H14 H14 H 0 1 N N N 12.749 11.476 6.061 3.793 -2.631 0.316 H14 2DV 46 2DV H15 H15 H 0 1 N N N 13.130 11.660 8.473 6.240 -2.351 0.288 H15 2DV 47 2DV H16 H16 H 0 1 N N N 15.511 8.132 8.329 5.761 1.869 0.671 H16 2DV 48 2DV H17 H17 H 0 1 N N N 15.106 7.931 5.900 3.315 1.590 0.692 H17 2DV 49 # 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 2DV OAU CAA SING N N 1 2DV OAU CAY SING N N 2 2DV CAN CAY DOUB Y N 3 2DV CAN CAO SING Y N 4 2DV CAY CAP SING Y N 5 2DV CAO CBC DOUB Y N 6 2DV CAP CBB DOUB Y N 7 2DV CBC CBB SING Y N 8 2DV CBC N SING Y N 9 2DV CBB CAQ SING Y N 10 2DV N CA SING N N 11 2DV N CBA SING Y N 12 2DV CA C SING N N 13 2DV CAQ CBA DOUB Y N 14 2DV C O DOUB N N 15 2DV C OXT SING N N 16 2DV CBA CAW SING N N 17 2DV CAW OAC DOUB N N 18 2DV CAW NAT SING N N 19 2DV NAT SBF SING N N 20 2DV SBF OAD DOUB N N 21 2DV SBF OAE DOUB N N 22 2DV SBF CAS SING N N 23 2DV CAS CAX SING N N 24 2DV CAX CAK DOUB Y N 25 2DV CAX CAJ SING Y N 26 2DV CAK CAM SING Y N 27 2DV CAJ CAL DOUB Y N 28 2DV CAM CAZ DOUB Y N 29 2DV CAL CAZ SING Y N 30 2DV CAZ CBE SING N N 31 2DV CBE FAG SING N N 32 2DV CBE FAH SING N N 33 2DV CBE FAI SING N N 34 2DV OXT H1 SING N N 35 2DV CA H2 SING N N 36 2DV CA H3 SING N N 37 2DV CAO H4 SING N N 38 2DV CAN H5 SING N N 39 2DV CAA H6 SING N N 40 2DV CAA H7 SING N N 41 2DV CAA H8 SING N N 42 2DV CAP H9 SING N N 43 2DV CAQ H10 SING N N 44 2DV NAT H11 SING N N 45 2DV CAS H12 SING N N 46 2DV CAS H13 SING N N 47 2DV CAJ H14 SING N N 48 2DV CAL H15 SING N N 49 2DV CAM H16 SING N N 50 2DV CAK H17 SING N N 51 # 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 2DV SMILES ACDLabs 12.01 "FC(F)(F)c1ccc(cc1)CS(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O" 2DV InChI InChI 1.03 "InChI=1S/C20H17F3N2O6S/c1-31-15-6-7-16-13(8-15)9-17(25(16)10-18(26)27)19(28)24-32(29,30)11-12-2-4-14(5-3-12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)(H,26,27)" 2DV InChIKey InChI 1.03 BCONJIVPNWPJDO-UHFFFAOYSA-N 2DV SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccc(cc3)C(F)(F)F" 2DV SMILES CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccc(cc3)C(F)(F)F" 2DV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccc(cc3)C(F)(F)F" 2DV SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccc(cc3)C(F)(F)F" # 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 2DV "SYSTEMATIC NAME" ACDLabs 12.01 "[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid" 2DV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]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 2DV "Create component" 2013-09-25 RCSB 2DV "Initial release" 2014-08-27 RCSB #