data_ET1
# 
_chem_comp.id                                    ET1 
_chem_comp.name                                  "3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-08 
_chem_comp.pdbx_modified_date                    2009-02-13 
_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                        389.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ET1 
_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        3ET1 
_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 
ET1 C13  C13  C 0 1 N N N 10.101 33.406 -8.317 3.769  1.378  -1.110 C13  LIG 1  
ET1 C17  C17  C 0 1 Y N N 4.045  33.558 -5.392 -3.219 -0.188 0.384  C17  LIG 2  
ET1 C20  C20  C 0 1 Y N N 4.059  35.972 -3.978 -3.566 1.953  -1.337 C20  LIG 3  
ET1 C21  C21  C 0 1 Y N N 4.277  35.906 -5.353 -2.648 2.034  -0.307 C21  LIG 4  
ET1 N01  N01  N 0 1 Y N N 6.055  35.292 -7.958 0.133  0.528  1.302  N01  LIG 5  
ET1 C02  C02  C 0 1 Y N N 7.271  34.525 -7.822 1.262  1.287  1.160  C02  LIG 6  
ET1 C03  C03  C 0 1 Y N N 8.406  35.293 -7.947 2.261  0.536  0.670  C03  LIG 7  
ET1 C04  C04  C 0 1 Y N N 7.968  36.679 -8.158 1.728  -0.816 0.482  C04  LIG 8  
ET1 C05  C05  C 0 1 Y N N 6.543  36.655 -8.150 0.387  -0.767 0.902  C05  LIG 9  
ET1 C06  C06  C 0 1 Y N N 7.973  39.106 -8.529 1.480  -3.146 -0.039 C06  LIG 10 
ET1 C07  C07  C 0 1 Y N N 6.566  39.085 -8.522 0.151  -3.093 0.372  C07  LIG 11 
ET1 C08  C08  C 0 1 Y N N 5.874  37.883 -8.330 -0.393 -1.918 0.841  C08  LIG 12 
ET1 C09  C09  C 0 1 Y N N 8.657  37.901 -8.347 2.270  -2.015 0.014  C09  LIG 13 
ET1 O10  O10  O 0 1 N N N 8.714  40.264 -8.716 2.000  -4.314 -0.500 O10  LIG 14 
ET1 C11  C11  C 0 1 N N N 8.304  41.430 -8.023 1.127  -5.445 -0.532 C11  LIG 15 
ET1 C12  C12  C 0 1 N N N 9.846  34.864 -7.890 3.664  0.996  0.368  C12  LIG 16 
ET1 C14  C14  C 0 1 N N N 9.223  32.408 -7.572 5.172  1.839  -1.411 C14  LIG 17 
ET1 S15  S15  S 0 1 N N N 4.562  34.718 -7.800 -1.319 1.079  1.877  S15  LIG 18 
ET1 C16  C16  C 0 1 Y N N 4.266  34.737 -6.148 -2.479 0.967  0.556  C16  LIG 19 
ET1 C18  C18  C 0 1 Y N N 3.823  33.575 -3.999 -4.130 -0.279 -0.651 C18  LIG 20 
ET1 C19  C19  C 0 1 Y N N 3.827  34.788 -3.275 -4.305 0.792  -1.515 C19  LIG 21 
ET1 O22  O22  O 0 1 N N N 4.545  33.386 -8.300 -1.741 0.147  2.862  O22  LIG 22 
ET1 O23  O23  O 0 1 N N N 3.689  35.614 -8.466 -1.145 2.465  2.142  O23  LIG 23 
ET1 O24  O24  O 0 1 N N N 8.942  31.304 -7.983 6.002  1.859  -0.534 O24  LIG 24 
ET1 O25  O25  O 0 1 N N N 8.707  32.777 -6.373 5.498  2.226  -2.654 O25  LIG 25 
ET1 O26  O26  O 0 1 N N N 3.618  34.868 -1.924 -5.208 0.710  -2.527 O26  LIG 26 
ET1 C27  C27  C 0 1 N N N 3.836  36.158 -1.363 -5.934 -0.515 -2.651 C27  LIG 27 
ET1 H13  H13  H 0 1 N N N 9.889  33.318 -9.393 3.530  0.512  -1.727 H13  LIG 28 
ET1 H13A H13A H 0 0 N N N 11.149 33.169 -8.079 3.067  2.184  -1.327 H13A LIG 29 
ET1 H17  H17  H 0 1 N N N 4.047  32.607 -5.904 -3.082 -1.022 1.056  H17  LIG 30 
ET1 H20  H20  H 0 1 N N N 4.069  36.922 -3.465 -3.701 2.788  -2.008 H20  LIG 31 
ET1 H21  H21  H 0 1 N N N 4.473  36.839 -5.861 -2.072 2.937  -0.168 H21  LIG 32 
ET1 H02  H02  H 0 1 N N N 7.288  33.460 -7.641 1.339  2.336  1.406  H02  LIG 33 
ET1 H07  H07  H 0 1 N N N 6.016  40.003 -8.666 -0.459 -3.983 0.326  H07  LIG 34 
ET1 H08  H08  H 0 1 N N N 4.794  37.897 -8.319 -1.424 -1.889 1.161  H08  LIG 35 
ET1 H09  H09  H 0 1 N N N 9.737  37.902 -8.351 3.301  -2.057 -0.306 H09  LIG 36 
ET1 H11  H11  H 0 1 N N N 8.198  41.202 -6.952 1.667  -6.310 -0.919 H11  LIG 37 
ET1 H11A H11A H 0 0 N N N 9.058  42.220 -8.157 0.772  -5.660 0.476  H11A LIG 38 
ET1 H11B H11B H 0 0 N N N 7.338  41.773 -8.422 0.277  -5.229 -1.179 H11B LIG 39 
ET1 H12  H12  H 0 1 N N N 10.188 34.974 -6.850 4.365  0.191  0.586  H12  LIG 40 
ET1 H12A H12A H 0 0 N N N 10.391 35.500 -8.603 3.902  1.862  0.985  H12A LIG 41 
ET1 H18  H18  H 0 1 N N N 3.647  32.646 -3.478 -4.704 -1.183 -0.788 H18  LIG 42 
ET1 HO25 HO25 H 0 0 N N N 8.176  32.070 -6.025 6.410  2.513  -2.799 HO25 LIG 43 
ET1 H27  H27  H 0 1 N N N 3.892  36.077 -0.267 -6.619 -0.448 -3.496 H27  LIG 44 
ET1 H27A H27A H 0 0 N N N 4.780  36.571 -1.749 -5.236 -1.336 -2.814 H27A LIG 45 
ET1 H27B H27B H 0 0 N N N 3.004  36.823 -1.639 -6.500 -0.696 -1.737 H27B LIG 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 
ET1 C13 C12  SING N N 1  
ET1 C13 C14  SING N N 2  
ET1 C13 H13  SING N N 3  
ET1 C13 H13A SING N N 4  
ET1 C16 C17  DOUB Y N 5  
ET1 C17 C18  SING N N 6  
ET1 C17 H17  SING Y N 7  
ET1 C21 C20  DOUB N N 8  
ET1 C20 C19  SING Y N 9  
ET1 C20 H20  SING N N 10 
ET1 C16 C21  SING Y N 11 
ET1 C21 H21  SING N N 12 
ET1 C05 N01  SING N N 13 
ET1 N01 C02  SING Y N 14 
ET1 N01 S15  SING N N 15 
ET1 C03 C02  DOUB Y N 16 
ET1 C02 H02  SING Y N 17 
ET1 C04 C03  SING Y N 18 
ET1 C03 C12  SING Y N 19 
ET1 C09 C04  DOUB Y N 20 
ET1 C04 C05  SING Y N 21 
ET1 C08 C05  DOUB N N 22 
ET1 O10 C06  SING Y N 23 
ET1 C06 C07  DOUB N N 24 
ET1 C06 C09  SING Y N 25 
ET1 C07 C08  SING N N 26 
ET1 C07 H07  SING N N 27 
ET1 C08 H08  SING N N 28 
ET1 C09 H09  SING N N 29 
ET1 O10 C11  SING N N 30 
ET1 C11 H11  SING N N 31 
ET1 C11 H11A SING N N 32 
ET1 C11 H11B SING N N 33 
ET1 C12 H12  SING N N 34 
ET1 C12 H12A SING N N 35 
ET1 O24 C14  DOUB Y N 36 
ET1 C14 O25  SING Y N 37 
ET1 O23 S15  DOUB Y N 38 
ET1 O22 S15  DOUB N N 39 
ET1 S15 C16  SING N N 40 
ET1 C18 C19  DOUB N N 41 
ET1 C18 H18  SING N N 42 
ET1 C19 O26  SING N N 43 
ET1 O25 HO25 SING N N 44 
ET1 O26 C27  SING N N 45 
ET1 C27 H27  SING N N 46 
ET1 C27 H27A SING N N 47 
ET1 C27 H27B 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 
ET1 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(OC)cc1)n3c2ccc(OC)cc2c(c3)CCC(=O)O                                                                                               
ET1 InChI            InChI                1.02b InChI=1/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)/f/h21H 
ET1 InChIKey         InChI                1.02b YMPALHOKRBVHOJ-PKSOQXRJCR                                                                                                                      
ET1 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23                                                                                             
ET1 SMILES           CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23                                                                                             
ET1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O                                                                                               
ET1 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O                                                                                               
# 
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 
ET1 "SYSTEMATIC NAME" ACDLabs              10.04 "3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid" 
ET1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[5-methoxy-1-(4-methoxyphenyl)sulfonyl-indol-3-yl]propanoic acid"      
# 
