data_NNB # _chem_comp.id NNB _chem_comp.name "O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C17 H13 Br 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 405.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NNB _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 2VG6 _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 NNB C13 C13 C 0 1 Y N N 10.520 65.055 61.943 10.520 65.055 61.943 C13 NNB 1 NNB C14 C14 C 0 1 Y N N 10.036 65.894 60.945 10.036 65.894 60.945 C14 NNB 2 NNB C15 C15 C 0 1 Y N N 8.676 66.168 60.873 8.676 66.168 60.873 C15 NNB 3 NNB BR2 BR2 BR 0 0 N N N 7.992 67.314 59.525 7.992 67.314 59.525 BR2 NNB 4 NNB C16 C16 C 0 1 Y N N 7.808 65.609 61.805 7.808 65.609 61.805 C16 NNB 5 NNB C17 C17 C 0 1 Y N N 8.292 64.771 62.802 8.292 64.771 62.802 C17 NNB 6 NNB C12 C12 C 0 1 Y N N 9.650 64.493 62.870 9.650 64.493 62.870 C12 NNB 7 NNB N2 N2 N 0 1 N N N 10.103 63.693 63.829 10.103 63.693 63.829 N2 NNB 8 NNB C11 C11 C 0 1 N N N 11.313 63.147 63.743 11.313 63.147 63.743 C11 NNB 9 NNB S1 S1 S 0 1 N N N 11.839 62.166 64.931 11.839 62.166 64.931 S1 NNB 10 NNB O3 O3 O 0 1 N N N 12.114 63.403 62.675 12.114 63.403 62.675 O3 NNB 11 NNB C10 C10 C 0 1 N N N 13.247 62.530 62.721 13.247 62.530 62.721 C10 NNB 12 NNB C9 C9 C 0 1 N N N 14.228 62.937 61.619 14.228 62.937 61.619 C9 NNB 13 NNB N1 N1 N 0 1 N N N 13.529 62.872 60.330 13.529 62.872 60.330 N1 NNB 14 NNB C8 C8 C 0 1 N N N 13.040 63.906 59.661 13.040 63.906 59.661 C8 NNB 15 NNB O2 O2 O 0 1 N N N 13.128 65.081 60.004 13.128 65.081 60.004 O2 NNB 16 NNB C2 C2 C 0 1 Y N N 12.422 63.458 58.506 12.422 63.458 58.506 C2 NNB 17 NNB C3 C3 C 0 1 Y N N 11.767 64.105 57.467 11.767 64.105 57.467 C3 NNB 18 NNB C4 C4 C 0 1 Y N N 11.234 63.350 56.429 11.234 63.350 56.429 C4 NNB 19 NNB C5 C5 C 0 1 Y N N 11.373 61.965 56.427 11.373 61.965 56.427 C5 NNB 20 NNB C6 C6 C 0 1 Y N N 12.038 61.321 57.466 12.038 61.321 57.466 C6 NNB 21 NNB C1 C1 C 0 1 Y N N 12.556 62.076 58.509 12.556 62.076 58.509 C1 NNB 22 NNB C7 C7 C 0 1 N N N 13.247 61.755 59.672 13.247 61.755 59.672 C7 NNB 23 NNB O1 O1 O 0 1 N N N 13.559 60.620 60.037 13.559 60.620 60.037 O1 NNB 24 NNB H13 H13 H 0 1 N N N 11.577 64.839 61.998 11.577 64.839 61.998 H13 NNB 25 NNB H14 H14 H 0 1 N N N 10.715 66.331 60.228 10.715 66.331 60.228 H14 NNB 26 NNB H16 H16 H 0 1 N N N 6.752 65.828 61.753 6.752 65.828 61.753 H16 NNB 27 NNB H17 H17 H 0 1 N N N 7.614 64.337 63.522 7.614 64.337 63.522 H17 NNB 28 NNB H2 H2 H 0 1 N N N 9.528 63.499 64.624 9.528 63.499 64.624 H2 NNB 29 NNB H101 1H10 H 0 0 N N N 13.737 62.610 63.702 13.738 62.611 63.702 H101 NNB 30 NNB H102 2H10 H 0 0 N N N 12.924 61.490 62.568 12.924 61.490 62.568 H102 NNB 31 NNB H9C1 1H9C H 0 0 N N N 14.586 63.961 61.798 14.586 63.961 61.798 H9C1 NNB 32 NNB H9C2 2H9C H 0 0 N N N 15.093 62.258 61.614 15.093 62.258 61.614 H9C2 NNB 33 NNB H6 H6 H 0 1 N N N 12.150 60.247 57.461 12.150 60.247 57.461 H6 NNB 34 NNB H5 H5 H 0 1 N N N 10.962 61.386 55.613 10.962 61.386 55.613 H5 NNB 35 NNB H4 H4 H 0 1 N N N 10.710 63.840 55.621 10.710 63.840 55.621 H4 NNB 36 NNB H3 H3 H 0 1 N N N 11.673 65.181 57.465 11.673 65.181 57.465 H3 NNB 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 NNB C13 C14 SING Y N 1 NNB C13 C12 DOUB Y N 2 NNB C14 C15 DOUB Y N 3 NNB C15 BR2 SING N N 4 NNB C15 C16 SING Y N 5 NNB C16 C17 DOUB Y N 6 NNB C17 C12 SING Y N 7 NNB C12 N2 SING N N 8 NNB N2 C11 SING N N 9 NNB C11 S1 DOUB N N 10 NNB C11 O3 SING N N 11 NNB O3 C10 SING N N 12 NNB C10 C9 SING N N 13 NNB C9 N1 SING N N 14 NNB N1 C7 SING N N 15 NNB N1 C8 SING N N 16 NNB C7 O1 DOUB N N 17 NNB C7 C1 SING N N 18 NNB C1 C6 SING Y N 19 NNB C1 C2 DOUB Y N 20 NNB C6 C5 DOUB Y N 21 NNB C5 C4 SING Y N 22 NNB C4 C3 DOUB Y N 23 NNB C3 C2 SING Y N 24 NNB C2 C8 SING N N 25 NNB C8 O2 DOUB N N 26 NNB C13 H13 SING N N 27 NNB C14 H14 SING N N 28 NNB C16 H16 SING N N 29 NNB C17 H17 SING N N 30 NNB N2 H2 SING N N 31 NNB C10 H101 SING N N 32 NNB C10 H102 SING N N 33 NNB C9 H9C1 SING N N 34 NNB C9 H9C2 SING N N 35 NNB C6 H6 SING N N 36 NNB C5 H5 SING N N 37 NNB C4 H4 SING N N 38 NNB 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 NNB SMILES ACDLabs 10.04 "Brc1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O" NNB SMILES_CANONICAL CACTVS 3.341 "Brc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1" NNB SMILES CACTVS 3.341 "Brc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1" NNB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)Br" NNB SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)Br" NNB InChI InChI 1.03 "InChI=1S/C17H13BrN2O3S/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)" NNB InChIKey InChI 1.03 BDVAWAILQCYMQE-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 NNB "SYSTEMATIC NAME" ACDLabs 10.04 "O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate" NNB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "O-[2-(1,3-dioxoisoindol-2-yl)ethyl] [(4-bromophenyl)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 NNB "Create component" 2007-11-08 EBI NNB "Modify aromatic_flag" 2011-06-04 RCSB NNB "Modify descriptor" 2011-06-04 RCSB #