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 
# 
