data_EQ5 # _chem_comp.id EQ5 _chem_comp.name "3-indol-1-ylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-09 _chem_comp.pdbx_modified_date 2019-04-19 _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 189.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQ5 _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 6G7S _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 EQ5 C10 C1 C 0 1 N N N -34.102 80.775 11.887 1.222 -0.500 -0.705 C10 EQ5 1 EQ5 C01 C2 C 0 1 Y N N -34.947 78.486 9.895 -1.285 1.431 -0.379 C01 EQ5 2 EQ5 C02 C3 C 0 1 Y N N -33.685 79.034 10.126 -1.186 0.054 -0.204 C02 EQ5 3 EQ5 C03 C4 C 0 1 Y N N -32.595 78.541 9.423 -2.326 -0.676 0.177 C03 EQ5 4 EQ5 C04 C5 C 0 1 Y N N -32.775 77.519 8.498 -3.542 -0.017 0.375 C04 EQ5 5 EQ5 C05 C6 C 0 1 Y N N -34.041 76.982 8.270 -3.616 1.336 0.199 C05 EQ5 6 EQ5 C06 C7 C 0 1 Y N N -35.126 77.468 8.974 -2.493 2.061 -0.173 C06 EQ5 7 EQ5 C07 C8 C 0 1 Y N N -31.484 79.267 9.863 -1.898 -2.073 0.275 C07 EQ5 8 EQ5 C08 C9 C 0 1 Y N N -31.946 80.164 10.816 -0.593 -2.106 -0.036 C08 EQ5 9 EQ5 N09 N1 N 0 1 Y N N -33.269 80.006 10.965 -0.150 -0.844 -0.324 N09 EQ5 10 EQ5 C11 C10 C 0 1 N N N -34.859 79.846 12.819 2.001 -0.060 0.536 C11 EQ5 11 EQ5 C12 C11 C 0 1 N N N -34.609 80.136 14.280 3.413 0.294 0.144 C12 EQ5 12 EQ5 O13 O1 O 0 1 N N N -35.145 81.127 14.839 3.760 0.203 -1.010 O13 EQ5 13 EQ5 O14 O2 O 0 1 N N N -33.871 79.362 14.958 4.284 0.710 1.076 O14 EQ5 14 EQ5 H101 H1 H 0 0 N N N -33.462 81.443 12.482 1.706 -1.371 -1.148 H101 EQ5 15 EQ5 H102 H2 H 0 0 N N N -34.822 81.375 11.311 1.205 0.313 -1.431 H102 EQ5 16 EQ5 H011 H3 H 0 0 N N N -35.798 78.862 10.443 -0.418 2.004 -0.670 H011 EQ5 17 EQ5 H041 H4 H 0 0 N N N -31.926 77.137 7.951 -4.419 -0.575 0.667 H041 EQ5 18 EQ5 H051 H5 H 0 0 N N N -34.173 76.191 7.547 -4.556 1.845 0.352 H051 EQ5 19 EQ5 H061 H6 H 0 0 N N N -36.110 77.055 8.806 -2.568 3.130 -0.309 H061 EQ5 20 EQ5 H071 H7 H 0 0 N N N -30.464 79.152 9.527 -2.516 -2.917 0.545 H071 EQ5 21 EQ5 H081 H8 H 0 0 N N N -31.337 80.876 11.352 0.018 -2.997 -0.054 H081 EQ5 22 EQ5 H112 H9 H 0 0 N N N -35.936 79.953 12.621 1.518 0.811 0.978 H112 EQ5 23 EQ5 H111 H10 H 0 0 N N N -34.549 78.812 12.610 2.019 -0.873 1.261 H111 EQ5 24 EQ5 H1 H11 H 0 1 N N N -33.830 79.669 15.856 5.178 0.925 0.777 H1 EQ5 25 # # 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 EQ5 C05 C04 DOUB Y N 1 EQ5 C05 C06 SING Y N 2 EQ5 C04 C03 SING Y N 3 EQ5 C06 C01 DOUB Y N 4 EQ5 C03 C07 SING Y N 5 EQ5 C03 C02 DOUB Y N 6 EQ5 C07 C08 DOUB Y N 7 EQ5 C01 C02 SING Y N 8 EQ5 C02 N09 SING Y N 9 EQ5 C08 N09 SING Y N 10 EQ5 N09 C10 SING N N 11 EQ5 C10 C11 SING N N 12 EQ5 C11 C12 SING N N 13 EQ5 C12 O13 DOUB N N 14 EQ5 C12 O14 SING N N 15 EQ5 C10 H101 SING N N 16 EQ5 C10 H102 SING N N 17 EQ5 C01 H011 SING N N 18 EQ5 C04 H041 SING N N 19 EQ5 C05 H051 SING N N 20 EQ5 C06 H061 SING N N 21 EQ5 C07 H071 SING N N 22 EQ5 C08 H081 SING N N 23 EQ5 C11 H112 SING N N 24 EQ5 C11 H111 SING N N 25 EQ5 O14 H1 SING N N 26 # # 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 EQ5 InChI InChI 1.03 "InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)" EQ5 InChIKey InChI 1.03 OSWNOVFZARRSKM-UHFFFAOYSA-N EQ5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCn1ccc2ccccc12" EQ5 SMILES CACTVS 3.385 "OC(=O)CCn1ccc2ccccc12" EQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccn2CCC(=O)O" EQ5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccn2CCC(=O)O" # _pdbx_chem_comp_identifier.comp_id EQ5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-indol-1-ylpropanoic 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 EQ5 "Create component" 2018-04-09 RCSB EQ5 "Initial release" 2019-04-24 RCSB ##