data_57Q # _chem_comp.id 57Q _chem_comp.name "3-(2-phenyl-1H-indol-1-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-12 _chem_comp.pdbx_modified_date 2016-06-17 _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 265.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57Q _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 5D4A _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 57Q O1 O1 O 0 1 N N N 5.891 7.215 15.297 1.220 -3.573 -1.052 O1 57Q 1 57Q C17 C1 C 0 1 N N N 5.834 6.200 15.970 0.946 -3.383 0.109 C17 57Q 2 57Q O2 O2 O 0 1 N N N 5.745 5.044 15.356 1.221 -4.324 1.026 O2 57Q 3 57Q C16 C2 C 0 1 N N N 5.857 6.245 17.487 0.301 -2.087 0.528 C16 57Q 4 57Q C15 C3 C 0 1 N N N 5.175 7.539 18.021 0.104 -1.195 -0.699 C15 57Q 5 57Q N N1 N 0 1 Y N N 5.120 7.330 19.486 -0.612 0.022 -0.308 N 57Q 6 57Q C14 C4 C 0 1 Y N N 6.023 7.780 20.412 -1.980 0.135 -0.197 C14 57Q 7 57Q C13 C5 C 0 1 Y N N 7.237 8.477 20.317 -3.030 -0.757 -0.392 C13 57Q 8 57Q C12 C6 C 0 1 Y N N 7.888 8.749 21.553 -4.329 -0.340 -0.197 C12 57Q 9 57Q C11 C7 C 0 1 Y N N 7.346 8.281 22.732 -4.603 0.964 0.194 C11 57Q 10 57Q C10 C8 C 0 1 Y N N 6.142 7.602 22.817 -3.588 1.857 0.392 C10 57Q 11 57Q C9 C9 C 0 1 Y N N 5.488 7.360 21.634 -2.263 1.456 0.200 C9 57Q 12 57Q C8 C10 C 0 1 Y N N 4.287 6.626 21.440 -0.973 2.133 0.320 C8 57Q 13 57Q C7 C11 C 0 1 Y N N 4.099 6.696 20.055 -0.018 1.222 0.009 C7 57Q 14 57Q C4 C12 C 0 1 Y N N 3.053 6.145 19.313 1.438 1.480 0.006 C4 57Q 15 57Q C3 C13 C 0 1 Y N N 2.136 5.407 19.939 1.919 2.781 -0.142 C3 57Q 16 57Q C2 C14 C 0 1 Y N N 1.047 4.853 19.243 3.279 3.015 -0.143 C2 57Q 17 57Q C5 C15 C 0 1 Y N N 2.890 6.272 17.925 2.337 0.423 0.157 C5 57Q 18 57Q C6 C16 C 0 1 Y N N 1.780 5.711 17.251 3.694 0.671 0.160 C6 57Q 19 57Q C1 C17 C 0 1 Y N N 0.776 5.042 17.938 4.165 1.962 0.002 C1 57Q 20 57Q H1 H1 H 0 1 N N N 5.738 5.184 14.416 1.638 -5.136 0.710 H1 57Q 21 57Q H2 H2 H 0 1 N N N 5.321 5.368 17.880 -0.667 -2.294 0.986 H2 57Q 22 57Q H3 H3 H 0 1 N N N 6.902 6.221 17.831 0.942 -1.579 1.248 H3 57Q 23 57Q H4 H4 H 0 1 N N N 5.774 8.428 17.774 1.076 -0.928 -1.113 H4 57Q 24 57Q H5 H5 H 0 1 N N N 4.164 7.650 17.603 -0.476 -1.732 -1.449 H5 57Q 25 57Q H6 H6 H 0 1 N N N 7.650 8.787 19.368 -2.827 -1.773 -0.696 H6 57Q 26 57Q H7 H7 H 0 1 N N N 8.804 9.321 21.568 -5.141 -1.034 -0.349 H7 57Q 27 57Q H8 H8 H 0 1 N N N 7.895 8.455 23.646 -5.627 1.274 0.343 H8 57Q 28 57Q H9 H9 H 0 1 N N N 5.738 7.279 23.765 -3.809 2.870 0.695 H9 57Q 29 57Q H10 H10 H 0 1 N N N 3.671 6.135 22.179 -0.811 3.162 0.606 H10 57Q 30 57Q H11 H11 H 0 1 N N N 2.231 5.231 21.000 1.228 3.604 -0.256 H11 57Q 31 57Q H12 H12 H 0 1 N N N 0.371 4.223 19.802 3.652 4.022 -0.258 H12 57Q 32 57Q H13 H13 H 0 1 N N N 3.632 6.813 17.356 1.971 -0.586 0.273 H13 57Q 33 57Q H14 H14 H 0 1 N N N 1.712 5.805 16.177 4.391 -0.146 0.277 H14 57Q 34 57Q H15 H15 H 0 1 N N N -0.137 4.705 17.469 5.228 2.151 0.004 H15 57Q 35 # 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 57Q O1 C17 DOUB N N 1 57Q O2 C17 SING N N 2 57Q C17 C16 SING N N 3 57Q C6 C5 DOUB Y N 4 57Q C6 C1 SING Y N 5 57Q C16 C15 SING N N 6 57Q C5 C4 SING Y N 7 57Q C1 C2 DOUB Y N 8 57Q C15 N SING N N 9 57Q C2 C3 SING Y N 10 57Q C4 C3 DOUB Y N 11 57Q C4 C7 SING N N 12 57Q N C7 SING Y N 13 57Q N C14 SING Y N 14 57Q C7 C8 DOUB Y N 15 57Q C13 C14 DOUB Y N 16 57Q C13 C12 SING Y N 17 57Q C14 C9 SING Y N 18 57Q C8 C9 SING Y N 19 57Q C12 C11 DOUB Y N 20 57Q C9 C10 DOUB Y N 21 57Q C11 C10 SING Y N 22 57Q O2 H1 SING N N 23 57Q C16 H2 SING N N 24 57Q C16 H3 SING N N 25 57Q C15 H4 SING N N 26 57Q C15 H5 SING N N 27 57Q C13 H6 SING N N 28 57Q C12 H7 SING N N 29 57Q C11 H8 SING N N 30 57Q C10 H9 SING N N 31 57Q C8 H10 SING N N 32 57Q C3 H11 SING N N 33 57Q C2 H12 SING N N 34 57Q C5 H13 SING N N 35 57Q C6 H14 SING N N 36 57Q C1 H15 SING N N 37 # 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 57Q SMILES ACDLabs 12.01 "O=C(CCn1c(cc2c1cccc2)c3ccccc3)O" 57Q InChI InChI 1.03 "InChI=1S/C17H15NO2/c19-17(20)10-11-18-15-9-5-4-8-14(15)12-16(18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)" 57Q InChIKey InChI 1.03 CPWLVJORIJEUHI-UHFFFAOYSA-N 57Q SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCn1c2ccccc2cc1c3ccccc3" 57Q SMILES CACTVS 3.385 "OC(=O)CCn1c2ccccc2cc1c3ccccc3" 57Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cc3ccccc3n2CCC(=O)O" 57Q SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cc3ccccc3n2CCC(=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 57Q "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-phenyl-1H-indol-1-yl)propanoic acid" 57Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(2-phenylindol-1-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 57Q "Create component" 2015-08-12 RCSB 57Q "Initial release" 2016-06-22 RCSB #