data_2S2 # _chem_comp.id 2S2 _chem_comp.name "(2S)-2-(1H-indol-3-yl)hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-12 _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 231.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2S2 _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 3C6O _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 2S2 OAC OAC O 0 1 N N N 18.935 9.173 34.406 -2.524 -1.613 -1.365 OAC 2S2 1 2S2 CAN CAN C 0 1 N N N 18.605 9.800 33.359 -1.330 -1.503 -0.761 CAN 2S2 2 2S2 OAB OAB O 0 1 N N N 17.974 9.230 32.479 -0.671 -2.491 -0.540 OAB 2S2 3 2S2 CAR CAR C 0 1 N N S 18.877 11.271 33.120 -0.812 -0.146 -0.358 CAR 2S2 4 2S2 CAL CAL C 0 1 N N N 19.326 11.560 31.679 -1.787 0.500 0.629 CAL 2S2 5 2S2 CAK CAK C 0 1 N N N 20.544 12.514 31.582 -3.120 0.767 -0.073 CAK 2S2 6 2S2 CAJ CAJ C 0 1 N N N 21.820 12.073 30.816 -4.095 1.413 0.914 CAJ 2S2 7 2S2 CAI CAI C 0 1 N N N 22.713 13.254 30.400 -5.428 1.681 0.212 CAI 2S2 8 2S2 CAO CAO C 0 1 Y N N 17.640 11.999 33.551 0.537 -0.298 0.296 CAO 2S2 9 2S2 CAQ CAQ C 0 1 Y N N 17.220 12.432 34.820 1.797 0.296 -0.159 CAQ 2S2 10 2S2 CAG CAG C 0 1 Y N N 17.861 12.379 36.067 2.152 1.115 -1.232 CAG 2S2 11 2S2 CAE CAE C 0 1 Y N N 17.219 12.895 37.181 3.451 1.509 -1.384 CAE 2S2 12 2S2 CAD CAD C 0 1 Y N N 15.958 13.456 37.022 4.422 1.100 -0.479 CAD 2S2 13 2S2 CAF CAF C 0 1 Y N N 15.296 13.516 35.791 4.094 0.292 0.586 CAF 2S2 14 2S2 CAP CAP C 0 1 Y N N 15.899 13.006 34.646 2.777 -0.121 0.760 CAP 2S2 15 2S2 NM NM N 0 1 Y N N 15.459 12.931 33.327 2.146 -0.908 1.698 NM 2S2 16 2S2 CAH CAH C 0 1 Y N N 16.537 12.368 33.011 0.812 -0.997 1.408 CAH 2S2 17 2S2 HOAC HOAC H 0 0 N N N 18.620 8.278 34.353 -2.814 -2.504 -1.605 HOAC 2S2 18 2S2 HAR HAR H 0 1 N N N 19.733 11.628 33.711 -0.719 0.484 -1.242 HAR 2S2 19 2S2 HAL HAL H 0 1 N N N 19.604 10.604 31.210 -1.949 -0.172 1.472 HAL 2S2 20 2S2 HALA HALA H 0 0 N N N 18.486 12.057 31.173 -1.371 1.440 0.988 HALA 2S2 21 2S2 HAK HAK H 0 1 N N N 20.182 13.420 31.074 -2.959 1.439 -0.916 HAK 2S2 22 2S2 HAKA HAKA H 0 0 N N N 20.886 12.603 32.624 -3.537 -0.174 -0.433 HAKA 2S2 23 2S2 HAJ HAJ H 0 1 N N N 22.405 11.412 31.473 -4.257 0.742 1.757 HAJ 2S2 24 2S2 HAJA HAJA H 0 0 N N N 21.494 11.566 29.896 -3.678 2.354 1.273 HAJA 2S2 25 2S2 HAI HAI H 0 1 N N N 22.926 13.880 31.279 -5.267 2.352 -0.631 HAI 2S2 26 2S2 HAIA HAIA H 0 0 N N N 23.657 12.871 29.985 -5.845 0.740 -0.147 HAIA 2S2 27 2S2 HAIB HAIB H 0 0 N N N 22.194 13.855 29.639 -6.123 2.141 0.915 HAIB 2S2 28 2S2 HAG HAG H 0 1 N N N 18.844 11.941 36.157 1.402 1.437 -1.940 HAG 2S2 29 2S2 HAE HAE H 0 1 N N N 17.689 12.862 38.153 3.726 2.143 -2.214 HAE 2S2 30 2S2 HAD HAD H 0 1 N N N 15.465 13.866 37.891 5.445 1.420 -0.613 HAD 2S2 31 2S2 HAF HAF H 0 1 N N N 14.313 13.960 35.730 4.856 -0.021 1.284 HAF 2S2 32 2S2 HAH HAH H 0 1 N N N 16.533 12.118 31.960 0.087 -1.550 1.987 HAH 2S2 33 2S2 HNM HNM H 0 1 N N N 14.633 13.209 32.837 2.582 -1.332 2.453 HNM 2S2 34 # 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 2S2 CAN OAC SING N N 1 2S2 OAC HOAC SING N N 2 2S2 OAB CAN DOUB N N 3 2S2 CAR CAN SING N N 4 2S2 CAL CAR SING N N 5 2S2 CAR CAO SING N N 6 2S2 CAR HAR SING N N 7 2S2 CAK CAL SING N N 8 2S2 CAL HAL SING N N 9 2S2 CAL HALA SING N N 10 2S2 CAJ CAK SING N N 11 2S2 CAK HAK SING N N 12 2S2 CAK HAKA SING N N 13 2S2 CAI CAJ SING N N 14 2S2 CAJ HAJ SING N N 15 2S2 CAJ HAJA SING N N 16 2S2 CAI HAI SING N N 17 2S2 CAI HAIA SING N N 18 2S2 CAI HAIB SING N N 19 2S2 CAH CAO DOUB Y N 20 2S2 CAO CAQ SING Y N 21 2S2 CAP CAQ DOUB Y N 22 2S2 CAQ CAG SING Y N 23 2S2 CAG CAE DOUB Y N 24 2S2 CAG HAG SING N N 25 2S2 CAD CAE SING Y N 26 2S2 CAE HAE SING N N 27 2S2 CAF CAD DOUB Y N 28 2S2 CAD HAD SING N N 29 2S2 CAP CAF SING Y N 30 2S2 CAF HAF SING N N 31 2S2 NM CAP SING Y N 32 2S2 CAH NM SING Y N 33 2S2 CAH HAH SING N N 34 2S2 NM HNM SING N N 35 # 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 2S2 SMILES ACDLabs 10.04 "O=C(O)C(c2c1ccccc1nc2)CCCC" 2S2 SMILES_CANONICAL CACTVS 3.341 "CCCC[C@H](C(O)=O)c1c[nH]c2ccccc12" 2S2 SMILES CACTVS 3.341 "CCCC[CH](C(O)=O)c1c[nH]c2ccccc12" 2S2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O" 2S2 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(c1c[nH]c2c1cccc2)C(=O)O" 2S2 InChI InChI 1.03 "InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1" 2S2 InChIKey InChI 1.03 RCBHCHBXRBYJGU-NSHDSACASA-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 2S2 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(1H-indol-3-yl)hexanoic acid" 2S2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(1H-indol-3-yl)hexanoic 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 2S2 "Create component" 2008-02-12 RCSB 2S2 "Modify aromatic_flag" 2011-06-04 RCSB 2S2 "Modify descriptor" 2011-06-04 RCSB #