data_8E1 # _chem_comp.id 8E1 _chem_comp.name "4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N4 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-26 _chem_comp.pdbx_modified_date 2017-03-24 _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 372.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8E1 _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 5UKF _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 8E1 C1 C1 C 0 1 Y N N 14.736 0.488 45.240 3.068 0.833 -0.057 C1 8E1 1 8E1 N1 N1 N 0 1 Y N N 21.109 -7.337 45.897 -5.040 2.729 0.002 N1 8E1 2 8E1 O1 O1 O 0 1 N N N 15.560 1.505 41.607 5.703 1.913 -0.632 O1 8E1 3 8E1 S1 S1 S 0 1 N N N 14.991 1.843 42.879 5.788 0.606 -0.079 S1 8E1 4 8E1 C2 C2 C 0 1 Y N N 15.344 0.516 43.992 4.146 -0.033 -0.060 C2 8E1 5 8E1 O2 O2 O 0 1 N N N 13.584 2.109 42.959 6.611 -0.416 -0.623 O2 8E1 6 8E1 C3 C3 C 0 1 Y N N 16.225 -0.487 43.611 3.939 -1.400 -0.048 C3 8E1 7 8E1 C4 C4 C 0 1 Y N N 16.508 -1.519 44.492 2.653 -1.905 -0.033 C4 8E1 8 8E1 C5 C5 C 0 1 Y N N 15.916 -1.552 45.753 1.568 -1.038 -0.030 C5 8E1 9 8E1 C6 C6 C 0 1 N N N 17.131 -3.526 46.579 -0.797 -0.693 -0.012 C6 8E1 10 8E1 C7 C7 C 0 1 N N N 17.704 -4.201 47.662 -2.069 -1.188 0.003 C7 8E1 11 8E1 C8 C8 C 0 1 Y N N 18.758 -5.195 47.663 -3.335 -0.420 0.008 C8 8E1 12 8E1 C9 C9 C 0 1 Y N N 19.043 -5.512 49.012 -4.367 -1.359 0.023 C9 8E1 13 8E1 C10 C10 C 0 1 Y N N 20.026 -6.439 49.361 -5.690 -0.913 0.031 C10 8E1 14 8E1 C11 C11 C 0 1 Y N N 20.741 -7.089 48.370 -5.979 0.415 0.025 C11 8E1 15 8E1 C12 C12 C 0 1 Y N N 20.489 -6.804 47.027 -4.952 1.385 0.010 C12 8E1 16 8E1 C13 C13 C 0 1 Y N N 19.519 -5.855 46.680 -3.624 0.951 0.001 C13 8E1 17 8E1 C14 C14 C 0 1 Y N N 20.690 -6.848 44.779 -3.950 3.399 -0.011 C14 8E1 18 8E1 C15 C15 C 0 1 N N N 17.392 -3.952 49.115 -2.478 -2.598 0.016 C15 8E1 19 8E1 N3 N2 N 0 1 N N N 15.747 3.157 43.399 6.258 0.796 1.497 N3 8E1 20 8E1 C C16 C 0 1 Y N N 15.019 -0.549 46.114 1.780 0.335 -0.042 C 8E1 21 8E1 N N3 N 0 1 N N N 16.249 -2.540 46.712 0.266 -1.545 -0.015 N 8E1 22 8E1 O O3 O 0 1 N N N 16.574 -3.154 49.572 -1.732 -3.561 0.016 O 8E1 23 8E1 N2 N4 N 0 1 N N N 18.212 -4.757 49.836 -3.821 -2.638 0.028 N2 8E1 24 8E1 S S2 S 0 1 Y N N 19.446 -5.645 44.959 -2.586 2.373 -0.017 S 8E1 25 8E1 H1 H1 H 0 1 N N N 14.048 1.269 45.527 3.234 1.900 -0.062 H1 8E1 26 8E1 H2 H2 H 0 1 N N N 16.687 -0.463 42.635 4.783 -2.074 -0.051 H2 8E1 27 8E1 H3 H3 H 0 1 N N N 17.192 -2.302 44.199 2.492 -2.973 -0.024 H3 8E1 28 8E1 H4 H4 H 0 1 N N N 17.421 -3.822 45.581 -0.633 0.375 -0.021 H4 8E1 29 8E1 H5 H5 H 0 1 N N N 20.228 -6.649 50.401 -6.495 -1.633 0.042 H5 8E1 30 8E1 H6 H6 H 0 1 N N N 21.494 -7.816 48.636 -7.011 0.734 0.031 H6 8E1 31 8E1 H7 H7 H 0 1 N N N 21.076 -7.157 43.819 -3.900 4.477 -0.019 H7 8E1 32 8E1 H8 H8 H 0 1 N N N 15.376 3.426 44.288 5.651 0.562 2.216 H8 8E1 33 8E1 H9 H9 H 0 1 N N N 16.724 2.965 43.489 7.142 1.141 1.702 H9 8E1 34 8E1 H10 H10 H 0 1 N N N 14.541 -0.580 47.082 0.939 1.013 -0.035 H10 8E1 35 8E1 H11 H11 H 0 1 N N N 15.767 -2.490 47.587 0.119 -2.503 -0.007 H11 8E1 36 8E1 H12 H12 H 0 1 N N N 18.219 -4.803 50.835 -4.344 -3.456 0.038 H12 8E1 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 8E1 O1 S1 DOUB N N 1 8E1 S1 O2 DOUB N N 2 8E1 S1 N3 SING N N 3 8E1 S1 C2 SING N N 4 8E1 C3 C2 DOUB Y N 5 8E1 C3 C4 SING Y N 6 8E1 C2 C1 SING Y N 7 8E1 C4 C5 DOUB Y N 8 8E1 C14 S SING Y N 9 8E1 C14 N1 DOUB Y N 10 8E1 S C13 SING Y N 11 8E1 C1 C DOUB Y N 12 8E1 C5 C SING Y N 13 8E1 C5 N SING N N 14 8E1 N1 C12 SING Y N 15 8E1 C6 N SING N N 16 8E1 C6 C7 DOUB N Z 17 8E1 C13 C12 DOUB Y N 18 8E1 C13 C8 SING Y N 19 8E1 C12 C11 SING Y N 20 8E1 C7 C8 SING N N 21 8E1 C7 C15 SING N N 22 8E1 C8 C9 DOUB Y N 23 8E1 C11 C10 DOUB Y N 24 8E1 C9 C10 SING Y N 25 8E1 C9 N2 SING N N 26 8E1 C15 O DOUB N N 27 8E1 C15 N2 SING N N 28 8E1 C1 H1 SING N N 29 8E1 C3 H2 SING N N 30 8E1 C4 H3 SING N N 31 8E1 C6 H4 SING N N 32 8E1 C10 H5 SING N N 33 8E1 C11 H6 SING N N 34 8E1 C14 H7 SING N N 35 8E1 N3 H8 SING N N 36 8E1 N3 H9 SING N N 37 8E1 C H10 SING N N 38 8E1 N H11 SING N N 39 8E1 N2 H12 SING N N 40 # 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 8E1 SMILES ACDLabs 12.01 "c1cc(ccc1S(=O)(=O)N)N\C=C4\c2c(ccc3ncsc23)NC4=O" 8E1 InChI InChI 1.03 "InChI=1S/C16H12N4O3S2/c17-25(22,23)10-3-1-9(2-4-10)18-7-11-14-12(20-16(11)21)5-6-13-15(14)24-8-19-13/h1-8,18H,(H,20,21)(H2,17,22,23)/b11-7-" 8E1 InChIKey InChI 1.03 LTYGAJVXAFJKSY-XFFZJAGNSA-N 8E1 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(N\C=C\2C(=O)Nc3ccc4ncsc4c\23)cc1" 8E1 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c23)cc1" 8E1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1N/C=C\2/c3c(ccc4c3scn4)NC2=O)S(=O)(=O)N" 8E1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC=C2c3c(ccc4c3scn4)NC2=O)S(=O)(=O)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 8E1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide" 8E1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(~{Z})-(7-oxidanylidene-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)methyl]amino]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8E1 "Create component" 2017-01-26 RCSB 8E1 "Initial release" 2017-03-29 RCSB #