data_II2 # _chem_comp.id II2 _chem_comp.name "5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-01 _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 361.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code II2 _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 2WH8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 II2 O1 O1 O 0 1 N N N -4.850 20.607 75.097 2.999 -2.267 0.121 O1 II2 1 II2 C7 C7 C 0 1 N N N -4.061 19.725 75.735 3.032 -1.055 0.055 C7 II2 2 II2 C6 C6 C 0 1 Y N N -4.447 18.428 76.404 4.254 -0.224 0.036 C6 II2 3 II2 C5 C5 C 0 1 Y N N -5.566 17.655 76.606 5.609 -0.499 0.080 C5 II2 4 II2 C4 C4 C 0 1 Y N N -5.368 16.445 77.313 6.527 0.551 0.042 C4 II2 5 II2 N1 N1 N 0 1 N N N -6.324 15.547 77.620 7.891 0.280 0.086 N1 II2 6 II2 C3 C3 C 0 1 Y N N -4.140 16.046 77.809 6.086 1.867 -0.040 C3 II2 7 II2 C2 C2 C 0 1 Y N N -2.983 16.777 77.596 4.733 2.149 -0.083 C2 II2 8 II2 C1 C1 C 0 1 Y N N -3.137 17.946 76.896 3.810 1.113 -0.046 C1 II2 9 II2 N2 N2 N 0 1 N N N -2.752 19.951 75.855 1.962 -0.243 -0.018 N2 II2 10 II2 C20 C20 C 0 1 N N N -2.162 18.971 76.513 2.337 1.048 -0.075 C20 II2 11 II2 O2 O2 O 0 1 N N N -0.885 18.895 76.812 1.587 2.001 -0.142 O2 II2 12 II2 C8 C8 C 0 1 Y N N -2.173 21.045 75.382 0.629 -0.684 -0.031 C8 II2 13 II2 C9 C9 C 0 1 Y N N -1.321 20.997 74.309 -0.406 0.238 -0.109 C9 II2 14 II2 C10 C10 C 0 1 Y N N -0.749 22.171 73.844 -1.716 -0.195 -0.122 C10 II2 15 II2 C11 C11 C 0 1 Y N N -0.997 23.393 74.485 -2.000 -1.554 -0.056 C11 II2 16 II2 C18 C18 C 0 1 Y N N -1.859 23.467 75.591 -0.963 -2.476 0.023 C18 II2 17 II2 C19 C19 C 0 1 Y N N -2.422 22.276 76.006 0.347 -2.042 0.029 C19 II2 18 II2 S S S 0 1 N N N -0.290 24.776 73.845 -3.672 -2.107 -0.071 S II2 19 II2 C12 C12 C 0 1 Y N N -1.364 26.000 74.460 -4.588 -0.603 -0.009 C12 II2 20 II2 C13 C13 C 0 1 Y N N -0.896 27.235 74.912 -5.040 -0.016 -1.184 C13 II2 21 II2 C14 C14 C 0 1 Y N N -1.722 28.253 75.442 -5.758 1.162 -1.135 C14 II2 22 II2 C15 C15 C 0 1 Y N N -3.109 28.047 75.451 -6.028 1.761 0.089 C15 II2 23 II2 N3 N3 N 0 1 N N N -4.004 28.957 75.987 -6.755 2.956 0.138 N3 II2 24 II2 C16 C16 C 0 1 Y N N -3.584 26.804 74.970 -5.576 1.174 1.264 C16 II2 25 II2 C17 C17 C 0 1 Y N N -2.747 25.794 74.490 -4.863 -0.007 1.215 C17 II2 26 II2 H5 H5 H 0 1 N N N -6.539 17.954 76.246 5.953 -1.520 0.144 H5 II2 27 II2 H11N H11N H 0 0 N N N -6.273 15.324 78.594 8.201 -0.637 0.142 H11N II2 28 II2 H12N H12N H 0 0 N N N -7.223 15.934 77.414 8.531 1.008 0.059 H12N II2 29 II2 H3 H3 H 0 1 N N N -4.081 15.133 78.382 6.804 2.673 -0.069 H3 II2 30 II2 H2 H2 H 0 1 N N N -2.021 16.447 77.958 4.396 3.173 -0.146 H2 II2 31 II2 H9 H9 H 0 1 N N N -1.098 20.055 73.831 -0.186 1.294 -0.160 H9 II2 32 II2 H19 H19 H 0 1 N N N -3.089 22.294 76.855 1.153 -2.759 0.085 H19 II2 33 II2 H10 H10 H 0 1 N N N -0.105 22.144 72.978 -2.522 0.522 -0.182 H10 II2 34 II2 H18 H18 H 0 1 N N N -2.070 24.402 76.089 -1.182 -3.532 0.074 H18 II2 35 II2 H13 H13 H 0 1 N N N 0.165 27.425 74.853 -4.830 -0.481 -2.136 H13 II2 36 II2 H17 H17 H 0 1 N N N -3.165 24.860 74.144 -4.515 -0.466 2.129 H17 II2 37 II2 H14 H14 H 0 1 N N N -1.295 29.166 75.830 -6.110 1.619 -2.049 H14 II2 38 II2 H31N H31N H 0 0 N N N -4.220 28.698 76.928 -7.071 3.365 -0.683 H31N II2 39 II2 H32N H32N H 0 0 N N N -3.596 29.870 75.978 -6.944 3.374 0.993 H32N II2 40 II2 H16 H16 H 0 1 N N N -4.649 26.627 74.974 -5.786 1.640 2.215 H16 II2 41 # 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 II2 O1 C7 DOUB N N 1 II2 C7 C6 SING N N 2 II2 C7 N2 SING N N 3 II2 C6 C5 SING Y N 4 II2 C6 C1 DOUB Y N 5 II2 C5 C4 DOUB Y N 6 II2 C4 N1 SING N N 7 II2 C4 C3 SING Y N 8 II2 C3 C2 DOUB Y N 9 II2 C2 C1 SING Y N 10 II2 C1 C20 SING N N 11 II2 N2 C20 SING N N 12 II2 N2 C8 SING N N 13 II2 C20 O2 DOUB N N 14 II2 C8 C9 SING Y N 15 II2 C8 C19 DOUB Y N 16 II2 C9 C10 DOUB Y N 17 II2 C10 C11 SING Y N 18 II2 C11 C18 DOUB Y N 19 II2 C11 S SING N N 20 II2 C18 C19 SING Y N 21 II2 S C12 SING N N 22 II2 C12 C13 SING Y N 23 II2 C12 C17 DOUB Y N 24 II2 C13 C14 DOUB Y N 25 II2 C14 C15 SING Y N 26 II2 C15 N3 SING N N 27 II2 C15 C16 DOUB Y N 28 II2 C16 C17 SING Y N 29 II2 C5 H5 SING N N 30 II2 N1 H11N SING N N 31 II2 N1 H12N SING N N 32 II2 C3 H3 SING N N 33 II2 C2 H2 SING N N 34 II2 C9 H9 SING N N 35 II2 C19 H19 SING N N 36 II2 C10 H10 SING N N 37 II2 C18 H18 SING N N 38 II2 C13 H13 SING N N 39 II2 C17 H17 SING N N 40 II2 C14 H14 SING N N 41 II2 N3 H31N SING N N 42 II2 N3 H32N SING N N 43 II2 C16 H16 SING N N 44 # 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 II2 SMILES ACDLabs 10.04 "O=C2c1ccc(cc1C(=O)N2c4ccc(Sc3ccc(N)cc3)cc4)N" II2 SMILES_CANONICAL CACTVS 3.352 "Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1" II2 SMILES CACTVS 3.352 "Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1" II2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc(cc4C3=O)N" II2 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc(cc4C3=O)N" II2 InChI InChI 1.03 "InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2" II2 InChIKey InChI 1.03 FQQVTDIBUYSVHM-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 II2 "SYSTEMATIC NAME" ACDLabs 10.04 "5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-1H-isoindole-1,3(2H)-dione" II2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site II2 "Create component" 2009-05-01 EBI II2 "Modify aromatic_flag" 2011-06-04 RCSB II2 "Modify descriptor" 2011-06-04 RCSB #