data_2S3 # _chem_comp.id 2S3 _chem_comp.name "(2S)-2-(1H-indol-3-yl)pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 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 217.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2S3 _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 3C6P _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 2S3 OAC OAC O 0 1 N N N 18.826 8.608 35.027 1.238 2.213 -1.333 OAC 2S3 1 2S3 CAM CAM C 0 1 N N N 18.425 9.412 33.914 1.852 1.267 -0.604 CAM 2S3 2 2S3 OAB OAB O 0 1 N N N 17.662 9.010 33.013 2.943 1.482 -0.131 OAB 2S3 3 2S3 CAQ CAQ C 0 1 N N S 18.841 10.851 33.694 1.181 -0.063 -0.376 CAQ 2S3 4 2S3 CAK CAK C 0 1 N N N 19.304 11.022 32.261 2.086 -0.951 0.479 CAK 2S3 5 2S3 CAJ CAJ C 0 1 N N N 18.729 12.284 31.606 3.365 -1.272 -0.296 CAJ 2S3 6 2S3 CAI CAI C 0 1 N N N 17.493 12.089 30.758 4.271 -2.160 0.559 CAI 2S3 7 2S3 CAN CAN C 0 1 Y N N 17.677 11.720 34.079 -0.130 0.152 0.336 CAN 2S3 8 2S3 CAP CAP C 0 1 Y N N 17.341 12.339 35.265 -1.460 -0.219 -0.155 CAP 2S3 9 2S3 CAG CAG C 0 1 Y N N 18.076 12.366 36.500 -1.928 -0.831 -1.319 CAG 2S3 10 2S3 CAE CAE C 0 1 Y N N 17.527 13.071 37.567 -3.268 -1.045 -1.481 CAE 2S3 11 2S3 CAD CAD C 0 1 Y N N 16.314 13.714 37.388 -4.168 -0.657 -0.497 CAD 2S3 12 2S3 CAF CAF C 0 1 Y N N 15.568 13.709 36.178 -3.727 -0.051 0.659 CAF 2S3 13 2S3 CAO CAO C 0 1 Y N N 16.109 12.970 35.075 -2.367 0.176 0.845 CAO 2S3 14 2S3 NL NL N 0 1 Y N N 15.682 12.778 33.756 -1.631 0.742 1.861 NL 2S3 15 2S3 CAH CAH C 0 1 Y N N 16.611 11.957 33.118 -0.300 0.714 1.543 CAH 2S3 16 2S3 HAQ HAQ H 0 1 N N N 19.696 11.149 34.319 0.998 -0.547 -1.336 HAQ 2S3 17 2S3 HAK HAK H 0 1 N N N 20.402 11.095 32.255 2.341 -0.429 1.401 HAK 2S3 18 2S3 HAKA HAKA H 0 0 N N N 18.949 10.153 31.687 1.564 -1.878 0.719 HAKA 2S3 19 2S3 HAJ HAJ H 0 1 N N N 18.465 12.981 32.415 3.111 -1.794 -1.218 HAJ 2S3 20 2S3 HAJA HAJA H 0 0 N N N 19.509 12.647 30.920 3.887 -0.345 -0.535 HAJA 2S3 21 2S3 HAI HAI H 0 1 N N N 16.606 12.042 31.407 4.526 -1.638 1.482 HAI 2S3 22 2S3 HAIA HAIA H 0 0 N N N 17.391 12.932 30.059 3.750 -3.087 0.799 HAIA 2S3 23 2S3 HAIB HAIB H 0 0 N N N 17.582 11.151 30.191 5.183 -2.389 0.007 HAIB 2S3 24 2S3 HAG HAG H 0 1 N N N 19.023 11.856 36.597 -1.234 -1.135 -2.088 HAG 2S3 25 2S3 HAE HAE H 0 1 N N N 18.038 13.116 38.517 -3.630 -1.518 -2.381 HAE 2S3 26 2S3 HAD HAD H 0 1 N N N 15.906 14.258 38.227 -5.224 -0.831 -0.640 HAD 2S3 27 2S3 HAF HAF H 0 1 N N N 14.632 14.240 36.093 -4.435 0.248 1.418 HAF 2S3 28 2S3 HNL HNL H 0 1 N N N 14.856 13.162 33.344 -2.000 1.104 2.682 HNL 2S3 29 2S3 HAH HAH H 0 1 N N N 16.551 11.573 32.110 0.495 1.092 2.169 HAH 2S3 30 2S3 H15 H15 H 0 1 N N N 18.424 7.750 34.959 1.708 3.049 -1.452 H15 2S3 31 # 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 2S3 OAC CAM SING N N 1 2S3 CAM OAB DOUB N N 2 2S3 CAM CAQ SING N N 3 2S3 CAQ CAK SING N N 4 2S3 CAQ CAN SING N N 5 2S3 CAQ HAQ SING N N 6 2S3 CAK CAJ SING N N 7 2S3 CAK HAK SING N N 8 2S3 CAK HAKA SING N N 9 2S3 CAJ CAI SING N N 10 2S3 CAJ HAJ SING N N 11 2S3 CAJ HAJA SING N N 12 2S3 CAI HAI SING N N 13 2S3 CAI HAIA SING N N 14 2S3 CAI HAIB SING N N 15 2S3 CAN CAP SING Y N 16 2S3 CAN CAH DOUB Y N 17 2S3 CAP CAG DOUB Y N 18 2S3 CAP CAO SING Y N 19 2S3 CAG CAE SING Y N 20 2S3 CAG HAG SING N N 21 2S3 CAE CAD DOUB Y N 22 2S3 CAE HAE SING N N 23 2S3 CAD CAF SING Y N 24 2S3 CAD HAD SING N N 25 2S3 CAF CAO DOUB Y N 26 2S3 CAF HAF SING N N 27 2S3 CAO NL SING Y N 28 2S3 NL CAH SING Y N 29 2S3 NL HNL SING N N 30 2S3 CAH HAH SING N N 31 2S3 OAC H15 SING N N 32 # 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 2S3 SMILES ACDLabs 10.04 "O=C(O)C(c2c1ccccc1nc2)CCC" 2S3 SMILES_CANONICAL CACTVS 3.341 "CCC[C@H](C(O)=O)c1c[nH]c2ccccc12" 2S3 SMILES CACTVS 3.341 "CCC[CH](C(O)=O)c1c[nH]c2ccccc12" 2S3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O" 2S3 SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(c1c[nH]c2c1cccc2)C(=O)O" 2S3 InChI InChI 1.03 "InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1" 2S3 InChIKey InChI 1.03 QRCBLBWFQJDFJQ-JTQLQIEISA-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 2S3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(1H-indol-3-yl)pentanoic acid" 2S3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(1H-indol-3-yl)pentanoic 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 2S3 "Create component" 2008-02-12 RCSB 2S3 "Modify aromatic_flag" 2011-06-04 RCSB 2S3 "Modify descriptor" 2011-06-04 RCSB #