data_46K # _chem_comp.id 46K _chem_comp.name "N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-13 _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 414.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46K _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 3SQT _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 46K C1 C1 C 0 1 N N N 4.896 -12.529 -30.437 -6.444 0.030 2.920 C1 46K 1 46K N1 N1 N 0 1 N N N 6.169 -12.304 -28.247 -5.667 -0.955 0.788 N1 46K 2 46K O1 O1 O 0 1 N N N 4.734 -14.063 -28.583 -5.665 1.248 1.054 O1 46K 3 46K S1 S1 S 0 1 N N N 6.945 -10.883 -28.666 -5.066 -0.820 -0.750 S1 46K 4 46K C2 C2 C 0 1 N N N 5.225 -13.037 -29.055 -5.897 0.153 1.521 C2 46K 5 46K N2 N2 N 0 1 N N N 2.714 -6.787 -28.805 0.380 1.475 -0.310 N2 46K 6 46K O2 O2 O 0 1 N N N 7.560 -10.949 -29.958 -5.862 0.157 -1.407 O2 46K 7 46K S2 S2 S 0 1 Y N N -0.668 -7.750 -25.503 3.312 -2.364 0.081 S2 46K 8 46K C3 C3 C 0 1 Y N N 5.678 -9.795 -28.758 -3.447 -0.138 -0.619 C3 46K 9 46K N3 N3 N 0 1 N N N -0.038 -3.582 -28.381 4.423 2.676 0.031 N3 46K 10 46K O3 O3 O 0 1 N N N 7.746 -10.427 -27.577 -4.905 -2.146 -1.235 O3 46K 11 46K C4 C4 C 0 1 Y N N 5.557 -8.929 -29.880 -3.273 1.234 -0.645 C4 46K 12 46K N4 N4 N 0 1 Y N N -2.781 -6.472 -24.586 5.762 -2.654 0.319 N4 46K 13 46K O4 O4 O 0 1 N N N 1.834 -4.294 -29.592 2.321 3.543 -0.193 O4 46K 14 46K C5 C5 C 0 1 Y N N 4.578 -7.944 -29.898 -2.005 1.772 -0.542 C5 46K 15 46K C6 C6 C 0 1 Y N N 3.681 -7.811 -28.829 -0.904 0.934 -0.414 C6 46K 16 46K C7 C7 C 0 1 N N N 1.666 -6.681 -27.932 1.458 0.652 -0.184 C7 46K 17 46K C8 C8 C 0 1 N N N 0.830 -5.662 -27.926 2.712 1.181 -0.083 C8 46K 18 46K C9 C9 C 0 1 N N N 0.964 -4.455 -28.741 3.087 2.600 -0.092 C9 46K 19 46K C10 C10 C 0 1 Y N N -0.851 -4.169 -27.387 4.996 1.413 0.123 C10 46K 20 46K C11 C11 C 0 1 Y N N -1.923 -3.599 -26.760 6.323 1.002 0.261 C11 46K 21 46K C12 C12 C 0 1 Y N N -2.636 -4.361 -25.807 6.642 -0.317 0.332 C12 46K 22 46K C13 C13 C 0 1 Y N N -2.171 -5.622 -25.537 5.644 -1.313 0.267 C13 46K 23 46K C14 C14 C 0 1 Y N N -2.088 -7.560 -24.493 4.694 -3.352 0.240 C14 46K 24 46K C15 C15 C 0 1 Y N N -1.026 -6.186 -26.139 4.311 -0.915 0.130 C15 46K 25 46K C16 C16 C 0 1 Y N N -0.346 -5.470 -27.090 3.991 0.447 0.059 C16 46K 26 46K C17 C17 C 0 1 Y N N 3.816 -8.664 -27.703 -1.084 -0.443 -0.388 C17 46K 27 46K C18 C18 C 0 1 Y N N 4.790 -9.643 -27.708 -2.355 -0.975 -0.485 C18 46K 28 46K HN3 HN3 H 0 1 N N N -0.170 -2.669 -28.766 4.923 3.507 0.052 HN3 46K 29 46K H1 H1 H 0 1 N N N 4.457 -11.523 -30.363 -7.399 0.552 2.984 H1 46K 30 46K H1A H1A H 0 1 N N N 4.176 -13.209 -30.916 -6.588 -1.023 3.162 H1A 46K 31 46K H1B H1B H 0 1 N N N 5.815 -12.484 -31.040 -5.740 0.472 3.625 H1B 46K 32 46K HN1 HN1 H 0 1 N N N 6.380 -12.684 -27.346 -5.853 -1.831 1.161 HN1 46K 33 46K H4 H4 H 0 1 N N N 6.228 -9.038 -30.719 -4.128 1.885 -0.745 H4 46K 34 46K H5 H5 H 0 1 N N N 4.507 -7.275 -30.743 -1.869 2.844 -0.563 H5 46K 35 46K H7 H7 H 0 1 N N N 1.516 -7.472 -27.212 1.320 -0.419 -0.164 H7 46K 36 46K H11 H11 H 0 1 N N N -2.220 -2.586 -26.988 7.107 1.743 0.311 H11 46K 37 46K H12 H12 H 0 1 N N N -3.511 -3.966 -25.312 7.677 -0.609 0.438 H12 46K 38 46K H14 H14 H 0 1 N N N -2.380 -8.339 -23.804 4.669 -4.431 0.271 H14 46K 39 46K H17 H17 H 0 1 N N N 3.163 -8.549 -26.850 -0.230 -1.098 -0.288 H17 46K 40 46K H18 H18 H 0 1 N N N 4.861 -10.313 -26.864 -2.495 -2.045 -0.461 H18 46K 41 46K HN2 HN2 H 0 1 N N N 2.802 -6.067 -29.493 0.504 2.437 -0.329 HN2 46K 42 # 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 46K C1 H1A SING N N 1 46K C1 C2 SING N N 2 46K N1 HN1 SING N N 3 46K S1 N1 SING N N 4 46K S1 O3 DOUB N N 5 46K C2 N1 SING N N 6 46K C2 O1 DOUB N N 7 46K N2 C7 SING N N 8 46K O2 S1 DOUB N N 9 46K S2 C14 SING Y N 10 46K C3 S1 SING N N 11 46K C3 C18 SING Y N 12 46K N3 C10 SING N N 13 46K C4 C3 DOUB Y N 14 46K N4 C14 DOUB Y N 15 46K O4 C9 DOUB N N 16 46K C5 C4 SING Y N 17 46K C5 C6 DOUB Y N 18 46K C6 N2 SING N N 19 46K C6 C17 SING Y N 20 46K C7 C8 DOUB N Z 21 46K C7 H7 SING N N 22 46K C8 C16 SING N N 23 46K C9 N3 SING N N 24 46K C9 C8 SING N N 25 46K C10 C16 SING Y N 26 46K C10 C11 DOUB Y N 27 46K C11 C12 SING Y N 28 46K C12 C13 DOUB Y N 29 46K C12 H12 SING N N 30 46K C13 N4 SING Y N 31 46K C14 H14 SING N N 32 46K C15 S2 SING Y N 33 46K C15 C13 SING Y N 34 46K C16 C15 DOUB Y N 35 46K C17 H17 SING N N 36 46K C18 C17 DOUB Y N 37 46K C18 H18 SING N N 38 46K HN3 N3 SING N N 39 46K H1 C1 SING N N 40 46K H1B C1 SING N N 41 46K H4 C4 SING N N 42 46K H5 C5 SING N N 43 46K H11 C11 SING N N 44 46K N2 HN2 SING N N 45 # 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 46K SMILES ACDLabs 12.01 "O=C(NS(=O)(=O)c1ccc(cc1)N\C=C2/C(=O)Nc4c2c3scnc3cc4)C" 46K InChI InChI 1.03 "InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,19H,1H3,(H,21,24)(H,22,23)/b13-8-" 46K InChIKey InChI 1.03 HSTYENZAXRTDNP-JYRVWZFOSA-N 46K SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1" 46K SMILES CACTVS 3.370 "CC(=O)N[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c23)cc1" 46K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=O)NS(=O)(=O)c1ccc(cc1)N/C=C\2/c3c(ccc4c3scn4)NC2=O" 46K SMILES "OpenEye OEToolkits" 1.7.2 "CC(=O)NS(=O)(=O)c1ccc(cc1)NC=C2c3c(ccc4c3scn4)NC2=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 46K "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide" 46K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[4-[[(Z)-(7-oxidanylidene-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)methyl]amino]phenyl]sulfonylethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 46K "Create component" 2011-07-13 RCSB 46K "Initial release" 2013-05-08 RCSB #