data_45K # _chem_comp.id 45K _chem_comp.name "(8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-15 _chem_comp.pdbx_modified_date 2013-05-03 _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 383.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45K _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 4FKR _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 45K N1 N1 N 0 1 Y N N -15.804 -6.323 -11.277 5.705 -2.342 -0.076 N1 45K 1 45K N2 N2 N 0 1 N N N -10.582 -10.667 -11.607 -0.154 1.129 0.112 N2 45K 2 45K N3 N3 N 0 1 N N N -13.363 -9.882 -14.638 3.731 2.796 -0.048 N3 45K 3 45K OAA OAA O 0 1 N N N -11.555 -11.169 -14.107 1.533 3.410 0.028 OAA 45K 4 45K OAB OAB O 0 1 N N N -5.472 -9.333 -8.041 -7.457 -0.178 0.640 OAB 45K 5 45K OAC OAC O 0 1 N N N -6.079 -9.729 -5.618 -6.452 -0.211 -1.611 OAC 45K 6 45K CAD CAD C 0 1 N N N -11.658 -9.878 -11.492 1.019 0.438 0.074 CAD 45K 7 45K CAE CAE C 0 1 Y N N -8.976 -12.116 -10.648 -1.388 -0.948 0.177 CAE 45K 8 45K CAF CAF C 0 1 Y N N -8.039 -12.408 -9.650 -2.593 -1.609 0.229 CAF 45K 9 45K CAG CAG C 0 1 Y N N -15.827 -7.319 -13.524 6.303 0.083 -0.119 CAG 45K 10 45K CAH CAH C 0 1 Y N N -15.223 -8.242 -14.379 5.826 1.356 -0.112 CAH 45K 11 45K CAI CAI C 0 1 Y N N -15.156 -6.308 -10.098 4.724 -3.160 -0.032 CAI 45K 12 45K CAJ CAJ C 0 1 Y N N -9.418 -9.990 -9.624 -2.565 1.137 0.202 CAJ 45K 13 45K CAK CAK C 0 1 N N N -6.760 -11.649 -7.460 -5.183 -1.545 0.325 CAK 45K 14 45K CAL CAL C 0 1 N N N -8.132 -9.355 -7.401 -5.154 1.133 0.300 CAL 45K 15 45K SAP SAP S 0 1 Y N N -13.855 -7.391 -10.221 3.228 -2.340 0.016 SAP 45K 16 45K CAQ CAQ C 0 1 Y N N -9.717 -10.928 -10.612 -1.370 0.441 0.163 CAQ 45K 17 45K CAR CAR C 0 1 Y N N -7.774 -11.494 -8.624 -3.801 -0.909 0.268 CAR 45K 18 45K CAS CAS C 0 1 Y N N -8.512 -10.277 -8.590 -3.786 0.466 0.255 CAS 45K 19 45K CAT CAT C 0 1 N N N -12.446 -10.370 -13.795 2.409 2.563 0.003 CAT 45K 20 45K CAU CAU C 0 1 N N N -12.497 -9.665 -12.593 2.206 1.110 0.023 CAU 45K 21 45K CAV CAV C 0 1 Y N N -15.338 -7.146 -12.228 5.427 -1.024 -0.077 CAV 45K 22 45K CAW CAW C 0 1 Y N N -14.117 -8.994 -13.970 4.454 1.608 -0.064 CAW 45K 23 45K CAX CAX C 0 1 Y N N -14.196 -7.882 -11.823 4.051 -0.784 -0.028 CAX 45K 24 45K CAY CAY C 0 1 Y N N -13.585 -8.798 -12.685 3.568 0.531 -0.022 CAY 45K 25 45K SAZ SAZ S 0 1 N N N -6.452 -9.897 -7.064 -6.308 -0.199 -0.197 SAZ 45K 26 45K H1 H1 H 0 1 N N N -13.469 -10.135 -15.600 4.131 3.680 -0.070 H1 45K 27 45K H2 H2 H 0 1 N N N -11.880 -9.404 -10.547 1.010 -0.642 0.084 H2 45K 28 45K H3 H3 H 0 1 N N N -9.130 -12.816 -11.456 -0.463 -1.505 0.152 H3 45K 29 45K H4 H4 H 0 1 N N N -7.514 -13.351 -9.672 -2.605 -2.689 0.239 H4 45K 30 45K H5 H5 H 0 1 N N N -16.672 -6.739 -13.865 7.369 -0.086 -0.157 H5 45K 31 45K H6 H6 H 0 1 N N N -15.617 -8.378 -15.375 6.519 2.184 -0.145 H6 45K 32 45K H7 H7 H 0 1 N N N -15.416 -5.716 -9.233 4.828 -4.235 -0.027 H7 45K 33 45K H8 H8 H 0 1 N N N -9.894 -9.021 -9.655 -2.551 2.217 0.193 H8 45K 34 45K H9 H9 H 0 1 N N N -7.198 -12.188 -6.607 -5.246 -2.385 -0.367 H9 45K 35 45K H10 H10 H 0 1 N N N -5.842 -12.161 -7.785 -5.417 -1.867 1.339 H10 45K 36 45K H11 H11 H 0 1 N N N -8.163 -8.293 -7.688 -5.379 1.478 1.309 H11 45K 37 45K H12 H12 H 0 1 N N N -8.791 -9.521 -6.536 -5.200 1.962 -0.406 H12 45K 38 45K H14 H14 H 0 1 N N N -10.410 -11.092 -12.496 -0.146 2.099 0.102 H14 45K 39 # 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 45K N3 CAW SING N N 1 45K N3 CAT SING N N 2 45K CAH CAW DOUB Y N 3 45K CAH CAG SING Y N 4 45K OAA CAT DOUB N N 5 45K CAW CAY SING Y N 6 45K CAT CAU SING N N 7 45K CAG CAV DOUB Y N 8 45K CAY CAU SING N N 9 45K CAY CAX DOUB Y N 10 45K CAU CAD DOUB N Z 11 45K CAV CAX SING Y N 12 45K CAV N1 SING Y N 13 45K CAX SAP SING Y N 14 45K N2 CAD SING N N 15 45K N2 CAQ SING N N 16 45K N1 CAI DOUB Y N 17 45K CAE CAQ DOUB Y N 18 45K CAE CAF SING Y N 19 45K CAQ CAJ SING Y N 20 45K SAP CAI SING Y N 21 45K CAF CAR DOUB Y N 22 45K CAJ CAS DOUB Y N 23 45K CAR CAS SING Y N 24 45K CAR CAK SING N N 25 45K CAS CAL SING N N 26 45K OAB SAZ DOUB N N 27 45K CAK SAZ SING N N 28 45K CAL SAZ SING N N 29 45K SAZ OAC DOUB N N 30 45K N3 H1 SING N N 31 45K CAD H2 SING N N 32 45K CAE H3 SING N N 33 45K CAF H4 SING N N 34 45K CAG H5 SING N N 35 45K CAH H6 SING N N 36 45K CAI H7 SING N N 37 45K CAJ H8 SING N N 38 45K CAK H9 SING N N 39 45K CAK H10 SING N N 40 45K CAL H11 SING N N 41 45K CAL H12 SING N N 42 45K N2 H14 SING N N 43 # 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 45K SMILES ACDLabs 12.01 "O=S2(=O)Cc1cc(ccc1C2)N\C=C3/C(=O)Nc5c3c4scnc4cc5" 45K InChI InChI 1.03 "InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,19H,7-8H2,(H,21,22)/b13-6-" 45K InChIKey InChI 1.03 DOXLZSAKRJWFJV-MLPAPPSSSA-N 45K SMILES_CANONICAL CACTVS 3.370 "O=C\1Nc2ccc3ncsc3c2C\1=C/Nc4ccc5C[S](=O)(=O)Cc5c4" 45K SMILES CACTVS 3.370 "O=C1Nc2ccc3ncsc3c2C1=CNc4ccc5C[S](=O)(=O)Cc5c4" 45K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1N/C=C\3/c4c(ccc5c4scn5)NC3=O)CS(=O)(=O)C2" 45K SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1NC=C3c4c(ccc5c4scn5)NC3=O)CS(=O)(=O)C2" # 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 45K "SYSTEMATIC NAME" ACDLabs 12.01 "(8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one" 45K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(8Z)-8-[[[2,2-bis(oxidanylidene)-1,3-dihydro-2-benzothiophen-5-yl]amino]methylidene]-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 45K "Create component" 2012-06-21 RCSB 45K "Modify value order" 2012-06-21 RCSB 45K "Initial release" 2013-05-08 RCSB #