data_6TJ # _chem_comp.id 6TJ _chem_comp.name "3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-21 _chem_comp.pdbx_modified_date 2017-02-10 _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 253.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TJ _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 5LCF _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 6TJ O01 O1 O 0 1 N N N -28.327 91.835 20.376 -4.197 -1.935 0.001 O01 6TJ 1 6TJ C02 C1 C 0 1 N N N -29.034 90.991 19.771 -2.915 -1.522 0.000 C02 6TJ 2 6TJ O03 O2 O 0 1 N N N -29.241 89.854 20.268 -2.014 -2.337 0.001 O03 6TJ 3 6TJ C04 C2 C 0 1 Y N N -29.627 91.424 18.439 -2.604 -0.077 -0.001 C04 6TJ 4 6TJ C05 C3 C 0 1 Y N N -28.801 91.513 17.328 -3.632 0.862 -0.001 C05 6TJ 5 6TJ C06 C4 C 0 1 Y N N -29.322 91.928 16.100 -3.339 2.213 -0.002 C06 6TJ 6 6TJ C07 C5 C 0 1 Y N N -30.668 92.250 15.997 -2.023 2.643 -0.002 C07 6TJ 7 6TJ C08 C6 C 0 1 Y N N -31.497 92.169 17.116 -0.993 1.726 -0.001 C08 6TJ 8 6TJ C09 C7 C 0 1 N N N -32.992 92.464 17.301 0.509 1.863 -0.001 C09 6TJ 9 6TJ N10 N1 N 0 1 N N N -33.323 92.181 18.669 1.046 0.497 -0.000 N10 6TJ 10 6TJ C11 C8 C 0 1 N N N -32.117 91.769 19.360 0.018 -0.370 0.000 C11 6TJ 11 6TJ O12 O3 O 0 1 N N N -32.006 91.468 20.504 0.130 -1.580 0.001 O12 6TJ 12 6TJ C13 C9 C 0 1 Y N N -30.985 91.758 18.332 -1.265 0.360 0.005 C13 6TJ 13 6TJ C14 C10 C 0 1 Y N N -34.631 92.387 19.242 2.401 0.154 -0.001 C14 6TJ 14 6TJ C15 C11 C 0 1 Y N N -35.694 92.762 18.433 3.371 1.149 0.004 C15 6TJ 15 6TJ C16 C12 C 0 1 Y N N -36.936 93.010 19.003 4.709 0.807 0.004 C16 6TJ 16 6TJ C17 C13 C 0 1 Y N N -37.093 92.902 20.372 5.084 -0.525 -0.001 C17 6TJ 17 6TJ C18 C14 C 0 1 Y N N -36.019 92.563 21.177 4.121 -1.517 -0.006 C18 6TJ 18 6TJ C19 C15 C 0 1 Y N N -34.784 92.314 20.609 2.781 -1.182 0.000 C19 6TJ 19 6TJ H1 H1 H 0 1 N N N -28.021 91.464 21.195 -4.351 -2.889 0.001 H1 6TJ 20 6TJ H2 H2 H 0 1 N N N -27.754 91.261 17.412 -4.661 0.533 -0.001 H2 6TJ 21 6TJ H3 H3 H 0 1 N N N -28.680 91.998 15.234 -4.141 2.936 -0.003 H3 6TJ 22 6TJ H4 H4 H 0 1 N N N -31.075 92.564 15.047 -1.803 3.700 -0.002 H4 6TJ 23 6TJ H5 H5 H 0 1 N N N -33.197 93.521 17.076 0.837 2.394 -0.895 H5 6TJ 24 6TJ H6 H6 H 0 1 N N N -33.586 91.825 16.631 0.837 2.395 0.892 H6 6TJ 25 6TJ H7 H7 H 0 1 N N N -35.556 92.860 17.366 3.079 2.188 0.007 H7 6TJ 26 6TJ H8 H8 H 0 1 N N N -37.774 93.286 18.380 5.464 1.579 0.007 H8 6TJ 27 6TJ H9 H9 H 0 1 N N N -38.060 93.083 20.817 6.131 -0.790 -0.002 H9 6TJ 28 6TJ H10 H10 H 0 1 N N N -36.146 92.493 22.247 4.417 -2.556 -0.009 H10 6TJ 29 6TJ H11 H11 H 0 1 N N N -33.941 92.063 21.235 2.030 -1.958 0.001 H11 6TJ 30 # 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 6TJ C07 C06 DOUB Y N 1 6TJ C07 C08 SING Y N 2 6TJ C06 C05 SING Y N 3 6TJ C08 C09 SING N N 4 6TJ C08 C13 DOUB Y N 5 6TJ C09 N10 SING N N 6 6TJ C05 C04 DOUB Y N 7 6TJ C13 C04 SING Y N 8 6TJ C13 C11 SING N N 9 6TJ C15 C16 DOUB Y N 10 6TJ C15 C14 SING Y N 11 6TJ C04 C02 SING N N 12 6TJ N10 C14 SING N N 13 6TJ N10 C11 SING N N 14 6TJ C16 C17 SING Y N 15 6TJ C14 C19 DOUB Y N 16 6TJ C11 O12 DOUB N N 17 6TJ C02 O03 DOUB N N 18 6TJ C02 O01 SING N N 19 6TJ C17 C18 DOUB Y N 20 6TJ C19 C18 SING Y N 21 6TJ O01 H1 SING N N 22 6TJ C05 H2 SING N N 23 6TJ C06 H3 SING N N 24 6TJ C07 H4 SING N N 25 6TJ C09 H5 SING N N 26 6TJ C09 H6 SING N N 27 6TJ C15 H7 SING N N 28 6TJ C16 H8 SING N N 29 6TJ C17 H9 SING N N 30 6TJ C18 H10 SING N N 31 6TJ C19 H11 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 6TJ InChI InChI 1.03 "InChI=1S/C15H11NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h1-8H,9H2,(H,18,19)" 6TJ InChIKey InChI 1.03 MGTJLBBOVQWHLG-UHFFFAOYSA-N 6TJ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3ccccc3" 6TJ SMILES CACTVS 3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3ccccc3" 6TJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)N2Cc3cccc(c3C2=O)C(=O)O" 6TJ SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)N2Cc3cccc(c3C2=O)C(=O)O" # 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 6TJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-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 6TJ "Create component" 2016-06-21 RCSB 6TJ "Initial release" 2017-02-15 RCSB #