data_3IO # _chem_comp.id 3IO _chem_comp.name "3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-06 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 203.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3IO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XES _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 3IO CAO CAO C 0 1 Y N N 30.463 49.746 100.006 -1.345 -0.093 0.308 CAO 3IO 1 3IO CAG CAG C 0 1 Y N N 29.173 49.672 99.485 -1.483 -1.468 0.506 CAG 3IO 2 3IO CAE CAE C 0 1 Y N N 28.351 48.600 99.819 -2.678 -2.075 0.242 CAE 3IO 3 3IO CAD CAD C 0 1 Y N N 28.821 47.603 100.670 -3.759 -1.334 -0.215 CAD 3IO 4 3IO CAF CAF C 0 1 Y N N 30.110 47.676 101.190 -3.647 0.025 -0.412 CAF 3IO 5 3IO CAN CAN C 0 1 Y N N 30.930 48.751 100.857 -2.440 0.664 -0.150 CAN 3IO 6 3IO NAJ NAJ N 0 1 Y N N 32.173 49.076 101.205 -2.019 1.971 -0.243 NAJ 3IO 7 3IO CAH CAH C 0 1 Y N N 32.508 50.222 100.616 -0.710 2.067 0.142 CAH 3IO 8 3IO CAM CAM C 0 1 Y N N 31.497 50.664 99.871 -0.245 0.857 0.490 CAM 3IO 9 3IO CAI CAI C 0 1 N N N 31.538 51.880 98.942 1.147 0.536 0.971 CAI 3IO 10 3IO CAL CAL C 0 1 N N N 30.550 52.978 99.348 1.988 0.082 -0.194 CAL 3IO 11 3IO OAB OAB O 0 1 N N N 29.484 52.715 99.903 1.507 0.026 -1.301 OAB 3IO 12 3IO CAK CAK C 0 1 N N N 30.919 54.440 99.083 3.414 -0.297 0.019 CAK 3IO 13 3IO OAC OAC O 0 1 N N N 32.132 54.742 99.041 4.166 -0.702 -1.021 OAC 3IO 14 3IO OAA OAA O 0 1 N N N 29.986 55.263 98.958 3.897 -0.240 1.130 OAA 3IO 15 3IO HAG HAG H 0 1 N N N 28.812 50.445 98.823 -0.646 -2.050 0.862 HAG 3IO 16 3IO HAE HAE H 0 1 N N N 27.350 48.541 99.419 -2.783 -3.139 0.390 HAE 3IO 17 3IO HAD HAD H 0 1 N N N 28.183 46.770 100.927 -4.698 -1.828 -0.419 HAD 3IO 18 3IO HAF HAF H 0 1 N N N 30.473 46.902 101.849 -4.495 0.593 -0.767 HAF 3IO 19 3IO HNAJ HNAJ H 0 0 N N N 32.762 48.544 101.813 -2.569 2.714 -0.538 HNAJ 3IO 20 3IO HAH HAH H 0 1 N N N 33.460 50.720 100.726 -0.135 2.982 0.163 HAH 3IO 21 3IO HAI1 1HAI H 0 0 N N N 31.256 51.537 97.936 1.099 -0.259 1.716 HAI1 3IO 22 3IO HAI2 2HAI H 0 0 N N N 32.554 52.302 98.970 1.592 1.425 1.416 HAI2 3IO 23 3IO HOAC HOAC H 0 0 N N N 32.221 55.677 98.902 5.090 -0.948 -0.883 HOAC 3IO 24 # 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 3IO CAO CAG SING Y N 1 3IO CAO CAN DOUB Y N 2 3IO CAO CAM SING Y N 3 3IO CAG CAE DOUB Y N 4 3IO CAG HAG SING N N 5 3IO CAE CAD SING Y N 6 3IO CAE HAE SING N N 7 3IO CAD CAF DOUB Y N 8 3IO CAD HAD SING N N 9 3IO CAF CAN SING Y N 10 3IO CAF HAF SING N N 11 3IO CAN NAJ SING Y N 12 3IO NAJ CAH SING Y N 13 3IO NAJ HNAJ SING N N 14 3IO CAH CAM DOUB Y N 15 3IO CAH HAH SING N N 16 3IO CAM CAI SING N N 17 3IO CAI CAL SING N N 18 3IO CAI HAI1 SING N N 19 3IO CAI HAI2 SING N N 20 3IO CAL OAB DOUB N N 21 3IO CAL CAK SING N N 22 3IO CAK OAC SING N N 23 3IO CAK OAA DOUB N N 24 3IO OAC HOAC SING N N 25 # 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 3IO SMILES ACDLabs 10.04 "O=C(O)C(=O)Cc2c1ccccc1nc2" 3IO SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=O)Cc1c[nH]c2ccccc12" 3IO SMILES CACTVS 3.341 "OC(=O)C(=O)Cc1c[nH]c2ccccc12" 3IO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O" 3IO SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O" 3IO InChI InChI 1.03 "InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)" 3IO InChIKey InChI 1.03 RSTKLPZEZYGQPY-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 3IO "SYSTEMATIC NAME" ACDLabs 10.04 "3-(1H-indol-3-yl)-2-oxopropanoic acid" 3IO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(1H-indol-3-yl)-2-oxo-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 3IO "Create component" 2006-03-06 RCSB 3IO "Modify descriptor" 2011-06-04 RCSB #