data_ET0
# 
_chem_comp.id                                    ET0 
_chem_comp.name                                  "3-(5-methoxy-1H-indol-3-yl)propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N O3" 
_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                        219.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ET0 
_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        3ET0 
_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 
ET0 N1   N1   N 0 1 Y N N 20.039 61.805 15.664 0.715  2.797  0.205  N1   LIG 1  
ET0 C4   C4   C 0 1 Y N N 20.982 62.529 14.940 1.478  1.649  0.162  C4   LIG 2  
ET0 C5   C5   C 0 1 N N N 19.574 64.126 19.725 -3.882 -0.854 0.150  C5   LIG 3  
ET0 C6   C6   C 0 1 Y N N 22.292 64.571 15.056 1.120  -0.705 -0.307 C6   LIG 4  
ET0 C7   C7   C 0 1 N N N 20.864 64.884 17.693 -1.976 0.465  -0.731 C7   LIG 5  
ET0 C8   C8   C 0 1 Y N N 21.568 62.256 13.707 2.826  1.391  0.385  C8   LIG 6  
ET0 C10  C10  C 0 1 Y N N 22.875 64.282 13.815 2.461  -0.941 -0.082 C10  LIG 7  
ET0 O2   O2   O 0 1 N N N 18.475 63.621 20.058 -4.238 -0.891 -1.004 O2   LIG 8  
ET0 O1   O1   O 0 1 N N N 20.635 63.856 20.329 -4.616 -1.458 1.098  O1   LIG 9  
ET0 C9   C9   C 0 1 N N N 19.622 65.097 18.555 -2.615 -0.130 0.526  C9   LIG 10 
ET0 C2   C2   C 0 1 Y N N 20.653 63.711 16.757 -0.709 1.189  -0.355 C2   LIG 11 
ET0 C3   C3   C 0 1 Y N N 19.846 62.558 16.800 -0.585 2.502  -0.103 C3   LIG 12 
ET0 C1   C1   C 0 1 Y N N 21.362 63.670 15.567 0.618  0.593  -0.187 C1   LIG 13 
ET0 C11  C11  C 0 1 Y N N 22.504 63.123 13.143 3.310  0.107  0.263  C11  LIG 14 
ET0 O3   O3   O 0 1 N N N 23.794 65.126 13.243 2.955  -2.203 -0.197 O3   LIG 15 
ET0 C12  C12  C 0 1 N N N 24.402 64.786 11.995 4.352  -2.378 0.049  C12  LIG 16 
ET0 H6   H6   H 0 1 N N N 22.556 65.466 15.600 0.462  -1.519 -0.576 H6   LIG 17 
ET0 H7   H7   H 0 1 N N N 21.727 64.678 18.344 -1.743 -0.336 -1.433 H7   LIG 18 
ET0 H7A  H7A  H 0 1 N N N 21.050 65.791 17.099 -2.671 1.165  -1.195 H7A  LIG 19 
ET0 H8   H8   H 0 1 N N N 21.293 61.356 13.177 3.494  2.196  0.653  H8   LIG 20 
ET0 HO1  HO1  H 0 1 N N N 20.453 63.243 21.031 -5.421 -1.910 0.809  HO1  LIG 21 
ET0 H9   H9   H 0 1 N N N 18.729 64.943 17.932 -2.849 0.670  1.228  H9   LIG 22 
ET0 H9A  H9A  H 0 1 N N N 19.655 66.120 18.959 -1.921 -0.830 0.990  H9A  LIG 23 
ET0 H3   H3   H 0 1 N N N 19.174 62.302 17.606 -1.392 3.219  -0.137 H3   LIG 24 
ET0 H11  H11  H 0 1 N N N 22.941 62.893 12.183 4.358  -0.089 0.438  H11  LIG 25 
ET0 H12  H12  H 0 1 N N N 23.626 64.699 11.220 4.924  -1.774 -0.657 H12  LIG 26 
ET0 H12A H12A H 0 0 N N N 25.118 65.571 11.710 4.584  -2.064 1.066  H12A LIG 27 
ET0 H12B H12B H 0 0 N N N 24.930 63.826 12.094 4.614  -3.428 -0.076 H12B LIG 28 
ET0 HN1  HN1  H 0 1 N N N 19.603 60.940 15.417 1.049  3.681  0.424  HN1  LIG 29 
# 
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 
ET0 C4  N1   SING Y N 1  
ET0 N1  C3   SING N N 2  
ET0 C8  C4   DOUB Y N 3  
ET0 C4  C1   SING Y N 4  
ET0 C9  C5   SING N N 5  
ET0 C5  O2   DOUB N N 6  
ET0 C5  O1   SING Y N 7  
ET0 C10 C6   SING N N 8  
ET0 C6  C1   DOUB N N 9  
ET0 C6  H6   SING N N 10 
ET0 C2  C7   SING N N 11 
ET0 C7  C9   SING Y N 12 
ET0 C7  H7   SING N N 13 
ET0 C7  H7A  SING Y N 14 
ET0 C11 C8   SING N N 15 
ET0 C8  H8   SING N N 16 
ET0 C11 C10  DOUB N N 17 
ET0 O3  C10  SING N N 18 
ET0 O1  HO1  SING N N 19 
ET0 C9  H9   SING Y N 20 
ET0 C9  H9A  SING N N 21 
ET0 C1  C2   SING Y N 22 
ET0 C2  C3   DOUB Y N 23 
ET0 C3  H3   SING Y N 24 
ET0 C11 H11  SING N N 25 
ET0 C12 O3   SING N N 26 
ET0 C12 H12  SING N N 27 
ET0 C12 H12A SING N N 28 
ET0 C12 H12B SING N N 29 
ET0 N1  HN1  SING N N 30 
# 
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 
ET0 SMILES           ACDLabs              10.04 O=C(O)CCc2c1cc(OC)ccc1nc2                                                                              
ET0 InChI            InChI                1.02b InChI=1/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)/f/h14H 
ET0 InChIKey         InChI                1.02b ZLSZCJIWILJKMR-YHMJCDSICD                                                                              
ET0 SMILES_CANONICAL CACTVS               3.341 COc1ccc2[nH]cc(CCC(O)=O)c2c1                                                                           
ET0 SMILES           CACTVS               3.341 COc1ccc2[nH]cc(CCC(O)=O)c2c1                                                                           
ET0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1)c(c[nH]2)CCC(=O)O                                                                         
ET0 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1)c(c[nH]2)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 
ET0 "SYSTEMATIC NAME" ACDLabs              10.04 "3-(5-methoxy-1H-indol-3-yl)propanoic acid" 
ET0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(5-methoxy-1H-indol-3-yl)propanoic acid" 
# 
