data_GO0 # _chem_comp.id GO0 _chem_comp.name "3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 Cl2 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-26 _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 288.084 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GO0 _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 3N5H _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 GO0 CL1 CL1 CL 0 0 N N N 0.695 77.234 29.247 -4.030 1.049 0.410 CL1 GO0 1 GO0 C2 C2 C 0 1 Y N N 2.408 77.490 29.149 -2.734 -0.074 0.143 C2 GO0 2 GO0 C3 C3 C 0 1 Y N N 3.251 76.374 29.146 -1.433 0.390 -0.041 C3 GO0 3 GO0 N4 N4 N 0 1 Y N N 2.888 75.078 29.256 -0.878 1.648 -0.062 N4 GO0 4 GO0 C6 C6 C 0 1 Y N N 3.950 74.295 29.208 0.481 1.530 -0.286 C6 GO0 5 GO0 C7 C7 C 0 1 Y N N 5.062 75.079 29.036 0.800 0.214 -0.408 C7 GO0 6 GO0 C8 C8 C 0 1 Y N N 4.594 76.507 29.026 -0.392 -0.534 -0.257 C8 GO0 7 GO0 C9 C9 C 0 1 Y N N 5.186 77.768 28.925 -0.678 -1.907 -0.285 C9 GO0 8 GO0 C10 C10 C 0 1 Y N N 4.370 78.929 28.958 -1.961 -2.338 -0.103 C10 GO0 9 GO0 C12 C12 C 0 1 Y N N 2.971 78.791 29.071 -2.988 -1.428 0.117 C12 GO0 10 GO0 CL14 CL14 CL 0 0 N N N 6.875 77.922 28.744 0.596 -3.055 -0.551 CL14 GO0 11 GO0 C15 C15 C 0 1 N N N 6.504 74.650 28.883 2.175 -0.348 -0.659 C15 GO0 12 GO0 C18 C18 C 0 1 N N N 6.898 74.669 27.403 2.859 -0.611 0.659 C18 GO0 13 GO0 O19 O19 O 0 1 N N N 6.117 74.908 26.487 2.287 -0.367 1.695 O19 GO0 14 GO0 O20 O20 O 0 1 N N N 8.177 74.401 27.145 4.102 -1.116 0.680 O20 GO0 15 GO0 C22 C22 C 0 1 N N N 3.811 72.955 29.320 1.429 2.648 -0.379 C22 GO0 16 GO0 O23 O23 O 0 1 N N N 4.778 72.202 29.293 2.608 2.430 -0.579 O23 GO0 17 GO0 O24 O24 O 0 1 N N N 2.582 72.429 29.450 0.992 3.916 -0.241 O24 GO0 18 GO0 H10 H10 H 0 1 N N N 4.817 79.910 28.897 -2.178 -3.395 -0.125 H10 GO0 19 GO0 H12 H12 H 0 1 N N N 2.336 79.664 29.098 -3.997 -1.786 0.259 H12 GO0 20 GO0 H15 H15 H 0 1 N N N 7.151 75.342 29.441 2.091 -1.281 -1.216 H15 GO0 21 GO0 H15A H15A H 0 0 N N N 6.625 73.631 29.279 2.761 0.368 -1.235 H15A GO0 22 GO0 HO20 HO20 H 0 0 N N N 8.325 74.434 26.207 4.499 -1.267 1.549 HO20 GO0 23 GO0 HO24 HO24 H 0 0 N N N 2.646 71.483 29.506 1.653 4.618 -0.309 HO24 GO0 24 GO0 HN4 HN4 H 0 1 N N N 1.947 74.756 29.359 -1.360 2.480 0.059 HN4 GO0 25 # 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 GO0 C2 CL1 SING N N 1 GO0 C12 C2 DOUB Y N 2 GO0 C3 C2 SING Y N 3 GO0 C8 C3 DOUB Y N 4 GO0 C3 N4 SING Y N 5 GO0 C6 N4 SING Y N 6 GO0 C7 C6 DOUB Y N 7 GO0 C6 C22 SING N N 8 GO0 C15 C7 SING N N 9 GO0 C8 C7 SING Y N 10 GO0 C9 C8 SING Y N 11 GO0 CL14 C9 SING N N 12 GO0 C9 C10 DOUB Y N 13 GO0 C10 C12 SING Y N 14 GO0 C10 H10 SING N N 15 GO0 C12 H12 SING N N 16 GO0 C18 C15 SING N N 17 GO0 C15 H15 SING N N 18 GO0 C15 H15A SING N N 19 GO0 O19 C18 DOUB N N 20 GO0 O20 C18 SING N N 21 GO0 O20 HO20 SING N N 22 GO0 O23 C22 DOUB N N 23 GO0 C22 O24 SING N N 24 GO0 O24 HO24 SING N N 25 GO0 N4 HN4 SING N N 26 # 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 GO0 SMILES ACDLabs 12.01 "O=C(O)Cc2c1c(c(Cl)ccc1Cl)nc2C(=O)O" GO0 SMILES_CANONICAL CACTVS 3.370 "OC(=O)Cc1c([nH]c2c(Cl)ccc(Cl)c12)C(O)=O" GO0 SMILES CACTVS 3.370 "OC(=O)Cc1c([nH]c2c(Cl)ccc(Cl)c12)C(O)=O" GO0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1Cl)c(c([nH]2)C(=O)O)CC(=O)O)Cl" GO0 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1Cl)c(c([nH]2)C(=O)O)CC(=O)O)Cl" GO0 InChI InChI 1.03 "InChI=1S/C11H7Cl2NO4/c12-5-1-2-6(13)10-8(5)4(3-7(15)16)9(14-10)11(17)18/h1-2,14H,3H2,(H,15,16)(H,17,18)" GO0 InChIKey InChI 1.03 GQXFZEWSJBOLCT-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 GO0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic acid" GO0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-(carboxymethyl)-4,7-dichloro-1H-indole-2-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 GO0 "Create component" 2010-05-26 RCSB GO0 "Modify aromatic_flag" 2011-06-04 RCSB GO0 "Modify descriptor" 2011-06-04 RCSB #