data_NNI # _chem_comp.id NNI _chem_comp.name "O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C17 H13 I N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-08 _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 452.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NNI _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 2VG7 _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 NNI C13 C13 C 0 1 Y N N 10.560 65.056 61.622 10.560 65.056 61.622 C13 NNI 1 NNI C14 C14 C 0 1 Y N N 10.048 65.901 60.642 10.048 65.901 60.642 C14 NNI 2 NNI C15 C15 C 0 1 Y N N 8.698 66.243 60.646 8.698 66.243 60.646 C15 NNI 3 NNI I15 I15 I 0 1 N N N 7.907 67.539 59.191 7.907 67.539 59.191 I15 NNI 4 NNI C16 C16 C 0 1 Y N N 7.868 65.734 61.639 7.868 65.734 61.639 C16 NNI 5 NNI C17 C17 C 0 1 Y N N 8.379 64.891 62.617 8.379 64.891 62.617 C17 NNI 6 NNI C12 C12 C 0 1 Y N N 9.724 64.546 62.608 9.724 64.546 62.608 C12 NNI 7 NNI N2 N2 N 0 1 N N N 10.186 63.742 63.562 10.186 63.742 63.562 N2 NNI 8 NNI C11 C11 C 0 1 N N N 11.374 63.146 63.494 11.374 63.146 63.494 C11 NNI 9 NNI S1 S1 S 0 1 N N N 11.846 62.172 64.716 11.846 62.172 64.716 S1 NNI 10 NNI O3 O3 O 0 1 N N N 12.188 63.327 62.419 12.188 63.327 62.419 O3 NNI 11 NNI C10 C10 C 0 1 N N N 13.245 62.348 62.398 13.245 62.348 62.398 C10 NNI 12 NNI C9 C9 C 0 1 N N N 14.176 62.645 61.216 14.176 62.645 61.216 C9 NNI 13 NNI N1 N1 N 0 1 N N N 13.391 62.710 59.972 13.391 62.710 59.972 N1 NNI 14 NNI C8 C8 C 0 1 N N N 12.877 63.815 59.446 12.877 63.815 59.446 C8 NNI 15 NNI O2 O2 O 0 1 N N N 12.994 64.948 59.914 12.994 64.948 59.914 O2 NNI 16 NNI C2 C2 C 0 1 Y N N 12.184 63.493 58.285 12.184 63.493 58.285 C2 NNI 17 NNI C3 C3 C 0 1 Y N N 11.475 64.240 57.355 11.475 64.240 57.355 C3 NNI 18 NNI C4 C4 C 0 1 Y N N 10.885 63.600 56.272 10.885 63.600 56.272 C4 NNI 19 NNI C5 C5 C 0 1 Y N N 11.012 62.225 56.116 11.012 62.225 56.116 C5 NNI 20 NNI C6 C6 C 0 1 Y N N 11.723 61.477 57.046 11.723 61.477 57.046 C6 NNI 21 NNI C1 C1 C 0 1 Y N N 12.305 62.120 58.130 12.305 62.120 58.130 C1 NNI 22 NNI C7 C7 C 0 1 N N N 13.061 61.675 59.204 13.061 61.675 59.204 C7 NNI 23 NNI O1 O1 O 0 1 N N N 13.371 60.501 59.399 13.371 60.501 59.399 O1 NNI 24 NNI H13 H13 H 0 1 N N N 11.608 64.796 61.616 11.608 64.796 61.616 H13 NNI 25 NNI H14 H14 H 0 1 N N N 10.700 66.293 59.875 10.700 66.293 59.875 H14 NNI 26 NNI H16 H16 H 0 1 N N N 6.820 65.996 61.650 6.820 65.996 61.650 H16 NNI 27 NNI H17 H17 H 0 1 N N N 7.729 64.503 63.387 7.729 64.503 63.387 H17 NNI 28 NNI H2 H2 H 0 1 N N N 9.615 63.578 64.366 9.615 63.578 64.366 H2 NNI 29 NNI H101 1H10 H 0 0 N N N 13.814 62.398 63.338 13.814 62.398 63.338 H101 NNI 30 NNI H102 2H10 H 0 0 N N N 12.817 61.341 62.290 12.817 61.341 62.290 H102 NNI 31 NNI H9C1 1H9C H 0 0 N N N 14.680 63.609 61.381 14.680 63.609 61.381 H9C1 NNI 32 NNI H9C2 2H9C H 0 0 N N N 14.927 61.845 61.133 14.927 61.845 61.133 H9C2 NNI 33 NNI H6 H6 H 0 1 N N N 11.822 60.408 56.927 11.822 60.408 56.927 H6 NNI 34 NNI H5 H5 H 0 1 N N N 10.556 61.736 55.268 10.556 61.736 55.268 H5 NNI 35 NNI H4 H4 H 0 1 N N N 10.325 64.174 55.548 10.325 64.174 55.548 H4 NNI 36 NNI H3 H3 H 0 1 N N N 11.383 65.310 57.472 11.383 65.310 57.472 H3 NNI 37 # 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 NNI C13 C14 SING Y N 1 NNI C13 C12 DOUB Y N 2 NNI C14 C15 DOUB Y N 3 NNI C15 I15 SING N N 4 NNI C15 C16 SING Y N 5 NNI C16 C17 DOUB Y N 6 NNI C17 C12 SING Y N 7 NNI C12 N2 SING N N 8 NNI N2 C11 SING N N 9 NNI C11 S1 DOUB N N 10 NNI C11 O3 SING N N 11 NNI O3 C10 SING N N 12 NNI C10 C9 SING N N 13 NNI C9 N1 SING N N 14 NNI N1 C7 SING N N 15 NNI N1 C8 SING N N 16 NNI C7 O1 DOUB N N 17 NNI C7 C1 SING N N 18 NNI C1 C6 SING Y N 19 NNI C1 C2 DOUB Y N 20 NNI C6 C5 DOUB Y N 21 NNI C5 C4 SING Y N 22 NNI C4 C3 DOUB Y N 23 NNI C3 C2 SING Y N 24 NNI C2 C8 SING N N 25 NNI C8 O2 DOUB N N 26 NNI C13 H13 SING N N 27 NNI C14 H14 SING N N 28 NNI C16 H16 SING N N 29 NNI C17 H17 SING N N 30 NNI N2 H2 SING N N 31 NNI C10 H101 SING N N 32 NNI C10 H102 SING N N 33 NNI C9 H9C1 SING N N 34 NNI C9 H9C2 SING N N 35 NNI C6 H6 SING N N 36 NNI C5 H5 SING N N 37 NNI C4 H4 SING N N 38 NNI C3 H3 SING N N 39 # 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 NNI SMILES ACDLabs 10.04 "Ic1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O" NNI SMILES_CANONICAL CACTVS 3.341 "Ic1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1" NNI SMILES CACTVS 3.341 "Ic1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1" NNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)I" NNI SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)I" NNI InChI InChI 1.03 "InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)" NNI InChIKey InChI 1.03 CYYIBMGIJWXZEP-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 NNI "SYSTEMATIC NAME" ACDLabs 10.04 "O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate" NNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "O-[2-(1,3-dioxoisoindol-2-yl)ethyl] [(4-iodophenyl)amino]methanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NNI "Create component" 2007-11-08 EBI NNI "Modify aromatic_flag" 2011-06-04 RCSB NNI "Modify descriptor" 2011-06-04 RCSB #