data_OAI # _chem_comp.id OAI _chem_comp.name "6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-04-17 _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 248.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OAI _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 1C83 _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 OAI C1 C1 C 0 1 Y N N 45.273 11.816 2.090 1.229 -0.201 -2.059 C1 OAI 1 OAI C2 C2 C 0 1 Y N N 45.406 12.893 2.908 1.153 -0.350 -0.678 C2 OAI 2 OAI C3 C3 C 0 1 Y N N 44.728 14.090 2.617 -0.066 -0.253 -0.037 C3 OAI 3 OAI C4 C4 C 0 1 Y N N 43.930 14.162 1.451 -1.240 -0.008 -0.777 C4 OAI 4 OAI C5 C5 C 0 1 Y N N 43.776 13.025 0.627 -1.172 0.148 -2.159 C5 OAI 5 OAI C6 C6 C 0 1 Y N N 44.432 11.872 0.952 0.057 0.049 -2.802 C6 OAI 6 OAI C9 C9 C 0 1 Y N N 44.506 10.604 0.300 0.481 0.152 -4.202 C9 OAI 7 OAI C10 C10 C 0 1 Y N N 45.420 9.859 1.055 1.809 -0.031 -4.224 C10 OAI 8 OAI N11 N11 N 0 1 Y N N 45.861 10.573 2.103 2.273 -0.244 -2.953 N11 OAI 9 OAI N12 N12 N 0 1 N N N 44.825 15.182 3.428 -0.137 -0.403 1.344 N12 OAI 10 OAI C13 C13 C 0 1 N N N 45.473 15.388 4.638 0.793 0.169 2.133 C13 OAI 11 OAI C14 C14 C 0 1 N N N 45.166 16.769 5.248 0.789 -0.091 3.603 C14 OAI 12 OAI O15 O15 O 0 1 N N N 45.886 17.431 5.904 -0.051 -0.818 4.087 O15 OAI 13 OAI O16 O16 O 0 1 N N N 43.863 17.105 5.133 1.718 0.481 4.390 O16 OAI 14 OAI O17 O17 O 0 1 N N N 46.040 14.498 5.277 1.634 0.897 1.648 O17 OAI 15 OAI C18 C18 C 0 1 N N N 43.301 15.419 1.066 -2.537 0.094 -0.087 C18 OAI 16 OAI O19 O19 O 0 1 N N N 43.098 16.293 1.856 -2.584 0.064 1.126 O19 OAI 17 OAI O20 O20 O 0 1 N N N 42.963 15.437 -0.220 -3.673 0.221 -0.802 O20 OAI 18 OAI H2 H2 H 0 1 N N N 46.054 12.797 3.795 2.049 -0.543 -0.106 H2 OAI 19 OAI H5 H5 H 0 1 N N N 43.140 13.037 -0.274 -2.069 0.340 -2.729 H5 OAI 20 OAI H9 H9 H 0 1 N N N 43.967 10.268 -0.602 -0.155 0.341 -5.054 H9 OAI 21 OAI H10 H10 H 0 1 N N N 45.754 8.828 0.848 2.423 -0.014 -5.113 H10 OAI 22 OAI H11 H11 H 0 1 N N N 46.529 10.229 2.792 3.201 -0.401 -2.718 H11 OAI 23 OAI H12 H12 H 0 1 N N N 44.321 15.991 3.063 -0.855 -0.921 1.740 H12 OAI 24 OAI H16 H16 H 0 1 N N N 43.673 17.956 5.509 1.715 0.312 5.342 H16 OAI 25 OAI H20 H20 H 0 1 N N N 42.553 16.256 -0.471 -4.524 0.289 -0.349 H20 OAI 26 # 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 OAI C1 C2 SING Y N 1 OAI C1 C6 DOUB Y N 2 OAI C1 N11 SING Y N 3 OAI C2 C3 DOUB Y N 4 OAI C2 H2 SING N N 5 OAI C3 C4 SING Y N 6 OAI C3 N12 SING N N 7 OAI C4 C5 DOUB Y N 8 OAI C4 C18 SING N N 9 OAI C5 C6 SING Y N 10 OAI C5 H5 SING N N 11 OAI C6 C9 SING Y N 12 OAI C9 C10 DOUB Y N 13 OAI C9 H9 SING N N 14 OAI C10 N11 SING Y N 15 OAI C10 H10 SING N N 16 OAI N11 H11 SING N N 17 OAI N12 C13 SING N N 18 OAI N12 H12 SING N N 19 OAI C13 C14 SING N N 20 OAI C13 O17 DOUB N N 21 OAI C14 O15 DOUB N N 22 OAI C14 O16 SING N N 23 OAI O16 H16 SING N N 24 OAI C18 O19 DOUB N N 25 OAI C18 O20 SING N N 26 OAI O20 H20 SING N N 27 # 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 OAI SMILES ACDLabs 10.04 "O=C(O)C(=O)Nc1c(cc2c(c1)ncc2)C(=O)O" OAI SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O" OAI SMILES CACTVS 3.341 "OC(=O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O" OAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[nH]c2c1cc(c(c2)NC(=O)C(=O)O)C(=O)O" OAI SMILES "OpenEye OEToolkits" 1.5.0 "c1c[nH]c2c1cc(c(c2)NC(=O)C(=O)O)C(=O)O" OAI InChI InChI 1.03 "InChI=1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)" OAI InChIKey InChI 1.03 AHWMERGBWWROMM-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 OAI "SYSTEMATIC NAME" ACDLabs 10.04 "6-[(carboxycarbonyl)amino]-1H-indole-5-carboxylic acid" OAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(carboxycarbonylamino)-1H-indole-5-carboxylic 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 OAI "Create component" 2000-04-17 RCSB OAI "Modify descriptor" 2011-06-04 RCSB #