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 2011-06-04 _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 Y 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 N N 7 ET0 C10 C6 SING Y N 8 ET0 C6 C1 DOUB Y N 9 ET0 C6 H6 SING N N 10 ET0 C2 C7 SING N N 11 ET0 C7 C9 SING N N 12 ET0 C7 H7 SING N N 13 ET0 C7 H7A SING N N 14 ET0 C11 C8 SING Y N 15 ET0 C8 H8 SING N N 16 ET0 C11 C10 DOUB Y N 17 ET0 O3 C10 SING N N 18 ET0 O1 HO1 SING N N 19 ET0 C9 H9 SING N 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 N 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 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" ET0 InChI InChI 1.03 "InChI=1S/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)" ET0 InChIKey InChI 1.03 ZLSZCJIWILJKMR-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ET0 "Create component" 2008-10-08 RCSB ET0 "Modify aromatic_flag" 2011-06-04 RCSB ET0 "Modify descriptor" 2011-06-04 RCSB #