data_2DH
# 
_chem_comp.id                                    2DH 
_chem_comp.name                                  "[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 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                        456.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2DH 
_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        4MUE 
_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 
2DH O   O   O 0 1 N N N 19.321 10.636 -0.933 -2.999 2.721  1.414  O   2DH 1  
2DH C   C   C 0 1 N N N 18.208 11.124 -1.030 -2.442 2.142  2.316  C   2DH 2  
2DH OXT OXT O 0 1 N N N 17.877 12.341 -0.902 -2.200 2.779  3.474  OXT 2DH 3  
2DH CA  CA  C 0 1 N N N 17.226 10.129 -1.547 -2.023 0.705  2.145  CA  2DH 4  
2DH N   N   N 0 1 Y N N 15.774 10.349 -1.384 -2.402 0.242  0.808  N   2DH 5  
2DH CBB CBB C 0 1 Y N N 15.020 10.257 -2.486 -3.560 -0.430 0.491  CBB 2DH 6  
2DH CAO CAO C 0 1 Y N N 15.410 10.053 -3.763 -4.649 -0.855 1.246  CAO 2DH 7  
2DH CAN CAN C 0 1 Y N N 14.448 9.966  -4.766 -5.690 -1.523 0.641  CAN 2DH 8  
2DH CAW CAW C 0 1 Y N N 13.104 10.152 -4.442 -5.665 -1.780 -0.729 CAW 2DH 9  
2DH OAT OAT O 0 1 N N N 12.233 10.051 -5.474 -6.701 -2.442 -1.311 OAT 2DH 10 
2DH CAA CAA C 0 1 N N N 10.878 9.807  -5.004 -7.777 -2.841 -0.458 CAA 2DH 11 
2DH CAP CAP C 0 1 Y N N 12.720 10.373 -3.071 -4.597 -1.368 -1.497 CAP 2DH 12 
2DH CBA CBA C 0 1 Y N N 13.714 10.431 -2.129 -3.531 -0.688 -0.894 CBA 2DH 13 
2DH CAQ CAQ C 0 1 Y N N 13.705 10.637 -0.787 -2.319 -0.148 -1.389 CAQ 2DH 14 
2DH CAZ CAZ C 0 1 Y N N 14.967 10.566 -0.321 -1.658 0.413  -0.343 CAZ 2DH 15 
2DH CAV CAV C 0 1 N N N 15.464 10.720 0.953  -0.355 1.091  -0.423 CAV 2DH 16 
2DH OAC OAC O 0 1 N N N 16.453 10.075 1.322  0.192  1.479  0.591  OAC 2DH 17 
2DH NAS NAS N 0 1 N N N 14.881 11.628 1.761  0.232  1.283  -1.621 NAS 2DH 18 
2DH SBE SBE S 0 1 N N N 15.589 11.991 3.130  1.753  1.931  -1.703 SBE 2DH 19 
2DH OAD OAD O 0 1 N N N 16.934 11.583 3.455  2.099  1.972  -3.081 OAD 2DH 20 
2DH OAE OAE O 0 1 N N N 15.163 13.290 3.759  1.744  3.082  -0.870 OAE 2DH 21 
2DH CAY CAY C 0 1 Y N N 14.991 10.690 4.197  2.853  0.780  -0.948 CAY 2DH 22 
2DH CAL CAL C 0 1 Y N N 13.642 10.440 4.425  3.454  -0.204 -1.711 CAL 2DH 23 
2DH CAJ CAJ C 0 1 Y N N 13.300 9.439  5.362  4.317  -1.107 -1.119 CAJ 2DH 24 
2DH CAX CAX C 0 1 Y N N 14.249 8.663  6.073  4.578  -1.027 0.236  CAX 2DH 25 
2DH CBD CBD C 0 1 N N N 13.795 7.718  7.056  5.518  -2.012 0.881  CBD 2DH 26 
2DH FAH FAH F 0 1 N N N 14.652 7.551  8.079  5.464  -3.229 0.193  FAH 2DH 27 
2DH FAI FAI F 0 1 N N N 12.677 8.349  7.676  6.823  -1.510 0.837  FAI 2DH 28 
2DH FAG FAG F 0 1 N N N 13.428 6.550  6.627  5.141  -2.213 2.213  FAG 2DH 29 
2DH CAK CAK C 0 1 Y N N 15.593 8.923  5.821  3.978  -0.043 0.998  CAK 2DH 30 
2DH CAM CAM C 0 1 Y N N 15.942 9.932  4.891  3.119  0.863  0.406  CAM 2DH 31 
2DH H1  H1  H 0 1 N N N 18.648 12.861 -0.709 -2.491 3.699  3.538  H1  2DH 32 
2DH H2  H2  H 0 1 N N N 17.457 9.174  -1.053 -0.942 0.625  2.265  H2  2DH 33 
2DH H3  H3  H 0 1 N N N 17.411 10.037 -2.627 -2.519 0.090  2.897  H3  2DH 34 
2DH H4  H4  H 0 1 N N N 16.458 9.958  -4.004 -4.678 -0.660 2.308  H4  2DH 35 
2DH H5  H5  H 0 1 N N N 14.740 9.757  -5.785 -6.532 -1.850 1.232  H5  2DH 36 
2DH H6  H6  H 0 1 N N N 10.199 9.731  -5.866 -8.217 -1.959 0.008  H6  2DH 37 
2DH H7  H7  H 0 1 N N N 10.852 8.868  -4.432 -8.535 -3.357 -1.048 H7  2DH 38 
2DH H8  H8  H 0 1 N N N 10.559 10.638 -4.358 -7.399 -3.510 0.314  H8  2DH 39 
2DH H9  H9  H 0 1 N N N 11.682 10.489 -2.794 -4.582 -1.570 -2.557 H9  2DH 40 
2DH H10 H10 H 0 1 N N N 12.826 10.827 -0.189 -1.983 -0.174 -2.415 H10 2DH 41 
2DH H11 H11 H 0 1 N N N 14.019 12.063 1.501  -0.236 1.040  -2.435 H11 2DH 42 
2DH H12 H12 H 0 1 N N N 12.878 10.995 3.901  3.250  -0.267 -2.770 H12 2DH 43 
2DH H13 H13 H 0 1 N N N 12.252 9.254  5.547  4.786  -1.876 -1.715 H13 2DH 44 
2DH H14 H14 H 0 1 N N N 16.362 8.361  6.330  4.183  0.020  2.057  H14 2DH 45 
2DH H15 H15 H 0 1 N N N 16.989 10.126 4.709  2.653  1.635  1.001  H15 2DH 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 
2DH OAT CAA SING N N 1  
2DH OAT CAW SING N N 2  
2DH CAN CAW DOUB Y N 3  
2DH CAN CAO SING Y N 4  
2DH CAW CAP SING Y N 5  
2DH CAO CBB DOUB Y N 6  
2DH CAP CBA DOUB Y N 7  
2DH CBB CBA SING Y N 8  
2DH CBB N   SING Y N 9  
2DH CBA CAQ SING Y N 10 
2DH CA  N   SING N N 11 
2DH CA  C   SING N N 12 
2DH N   CAZ SING Y N 13 
2DH C   O   DOUB N N 14 
2DH C   OXT SING N N 15 
2DH CAQ CAZ DOUB Y N 16 
2DH CAZ CAV SING N N 17 
2DH CAV OAC DOUB N N 18 
2DH CAV NAS SING N N 19 
2DH NAS SBE SING N N 20 
2DH SBE OAD DOUB N N 21 
2DH SBE OAE DOUB N N 22 
2DH SBE CAY SING N N 23 
2DH CAY CAL DOUB Y N 24 
2DH CAY CAM SING Y N 25 
2DH CAL CAJ SING Y N 26 
2DH CAM CAK DOUB Y N 27 
2DH CAJ CAX DOUB Y N 28 
2DH CAK CAX SING Y N 29 
2DH CAX CBD SING N N 30 
2DH FAG CBD SING N N 31 
2DH CBD FAI SING N N 32 
2DH CBD FAH SING N N 33 
2DH OXT H1  SING N N 34 
2DH CA  H2  SING N N 35 
2DH CA  H3  SING N N 36 
2DH CAO H4  SING N N 37 
2DH CAN H5  SING N N 38 
2DH CAA H6  SING N N 39 
2DH CAA H7  SING N N 40 
2DH CAA H8  SING N N 41 
2DH CAP H9  SING N N 42 
2DH CAQ H10 SING N N 43 
2DH NAS H11 SING N N 44 
2DH CAL H12 SING N N 45 
2DH CAJ H13 SING N N 46 
2DH CAK H14 SING N N 47 
2DH CAM H15 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 
2DH SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(cc1)S(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O"                                                                                              
2DH InChI            InChI                1.03  "InChI=1S/C19H15F3N2O6S/c1-30-13-4-7-15-11(8-13)9-16(24(15)10-17(25)26)18(27)23-31(28,29)14-5-2-12(3-6-14)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,25,26)" 
2DH InChIKey         InChI                1.03  DLVZBWPTLGVTNH-UHFFFAOYSA-N                                                                                                                              
2DH SMILES_CANONICAL CACTVS               3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(F)(F)F"                                                                                          
2DH SMILES           CACTVS               3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(F)(F)F"                                                                                          
2DH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(cc3)C(F)(F)F"                                                                                            
2DH SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(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 
2DH "SYSTEMATIC NAME" ACDLabs              12.01 "[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid" 
2DH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]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 
2DH "Create component" 2013-09-25 RCSB 
2DH "Initial release"  2014-08-27 RCSB 
# 
