data_EI8
# 
_chem_comp.id                                    EI8 
_chem_comp.name                                  "3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H16 F N3 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-08-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        497.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EI8 
_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        6U06 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
EI8 C1  C1  C 0 1 N N N N N N 0.149  -0.166 -19.106 4.802  4.814  -0.008 C1  EI8 1  
EI8 C10 C2  C 0 1 Y N N N N N -0.762 4.434  -26.175 2.609  -3.092 1.150  C10 EI8 2  
EI8 C11 C3  C 0 1 N N N N N N -0.107 5.548  -26.687 3.418  -4.275 1.452  C11 EI8 3  
EI8 C12 C4  C 0 1 N N N N N N 1.278  5.552  -26.825 4.416  -4.622 0.624  C12 EI8 4  
EI8 C13 C5  C 0 1 N N N N N N 1.446  3.378  -25.965 4.019  -2.811 -0.864 C13 EI8 5  
EI8 C14 C6  C 0 1 Y N N N N N -0.026 3.322  -25.798 2.909  -2.355 -0.019 C14 EI8 6  
EI8 C15 C7  C 0 1 Y N N N N N -0.646 2.189  -25.278 2.155  -1.228 -0.339 C15 EI8 7  
EI8 C16 C8  C 0 1 Y N N N N N -4.481 0.294  -26.145 -2.063 -0.470 -0.887 C16 EI8 8  
EI8 C17 C9  C 0 1 Y N N N N N -5.652 -0.025 -25.478 -3.139 0.268  -0.430 C17 EI8 9  
EI8 C18 C10 C 0 1 Y N N N N N -6.870 0.328  -26.032 -4.345 -0.356 -0.171 C18 EI8 10 
EI8 C19 C11 C 0 1 Y N N N N N -6.932 1.001  -27.242 -4.476 -1.717 -0.370 C19 EI8 11 
EI8 C2  C12 C 0 1 Y N N N N N -0.634 0.120  -20.083 3.684  3.962  0.266  C2  EI8 12 
EI8 C20 C13 C 0 1 Y N N N N N -5.757 1.331  -27.902 -3.401 -2.456 -0.828 C20 EI8 13 
EI8 C21 C14 C 0 1 Y N N N N N -4.530 0.982  -27.351 -2.196 -1.831 -1.093 C21 EI8 14 
EI8 C22 C15 C 0 1 Y N N N N N -2.599 1.244  -20.902 2.720  2.111  1.454  C22 EI8 15 
EI8 C23 C16 C 0 1 Y N N N N N -1.754 0.911  -19.849 3.801  2.927  1.195  C23 EI8 16 
EI8 C3  C17 C 0 1 Y N N N N N -0.349 -0.324 -21.370 2.469  4.167  -0.392 C3  EI8 17 
EI8 C4  C18 C 0 1 Y N N N N N -1.193 0.012  -22.420 1.394  3.346  -0.119 C4  EI8 18 
EI8 C5  C19 C 0 1 Y N N N N N -2.315 0.800  -22.186 1.518  2.322  0.803  C5  EI8 19 
EI8 C6  C20 C 0 1 N N N N N N -3.280 1.197  -23.278 0.339  1.430  1.095  C6  EI8 20 
EI8 C7  C21 C 0 1 Y N N N N N -2.030 2.190  -25.145 1.119  -0.846 0.497  C7  EI8 21 
EI8 C8  C22 C 0 1 Y N N N N N -2.766 3.307  -25.522 0.829  -1.579 1.648  C8  EI8 22 
EI8 C9  C23 C 0 1 Y N N N N N -2.140 4.431  -26.037 1.559  -2.686 1.975  C9  EI8 23 
EI8 N1  N1  N 0 1 N N N N N N 0.849  -0.502 -18.251 5.689  5.490  -0.225 N1  EI8 24 
EI8 N2  N2  N 0 1 N N N N N N -2.749 1.107  -24.629 0.357  0.283  0.184  N2  EI8 25 
EI8 N3  N3  N 0 1 N N N N N N 2.021  4.492  -26.472 4.713  -3.909 -0.503 N3  EI8 26 
EI8 O1  O1  O 0 1 N N N N N N 2.140  2.396  -25.640 4.311  -2.205 -1.879 O1  EI8 27 
EI8 O2  O2  O 0 1 N N N N N N -2.080 -0.328 -26.492 0.161  -0.500 -2.148 O2  EI8 28 
EI8 O3  O3  O 0 1 N N N N N N -3.238 -1.260 -24.665 -0.825 1.692  -1.462 O3  EI8 29 
EI8 O4  O4  O 0 1 N N N N N N -8.086 0.326  -23.879 -5.203 1.472  1.396  O4  EI8 30 
EI8 O5  O5  O 0 1 N N N N N N -9.349 0.556  -25.862 -6.421 1.025  -0.740 O5  EI8 31 
EI8 S1  S1  S 0 1 N N N N N N -3.086 -0.095 -25.492 -0.526 0.324  -1.216 S1  EI8 32 
EI8 S2  S2  S 0 1 N N N N N N -8.199 -0.060 -25.259 -5.716 0.585  0.412  S2  EI8 33 
EI8 H1  H1  H 0 1 N N N N N N -0.677 6.417  -26.980 3.213  -4.863 2.335  H1  EI8 34 
EI8 H3  H3  H 0 1 N N N N N N 1.766  6.428  -27.225 5.005  -5.496 0.858  H3  EI8 35 
EI8 H4  H4  H 0 1 N N N N N N -0.064 1.328  -24.984 2.376  -0.658 -1.229 H4  EI8 36 
EI8 H5  H5  H 0 1 N N N N N N -5.615 -0.545 -24.532 -3.036 1.331  -0.274 H5  EI8 37 
EI8 H6  H6  H 0 1 N N N N N N -7.888 1.267  -27.668 -5.418 -2.205 -0.168 H6  EI8 38 
EI8 H7  H7  H 0 1 N N N N N N -5.796 1.859  -28.843 -3.504 -3.519 -0.988 H7  EI8 39 
EI8 H8  H8  H 0 1 N N N N N N -3.615 1.246  -27.860 -1.356 -2.408 -1.450 H8  EI8 40 
EI8 H9  H9  H 0 1 N N N N N N -3.476 1.848  -20.721 2.810  1.309  2.172  H9  EI8 41 
EI8 H10 H10 H 0 1 N N N N N N -1.967 1.266  -18.851 4.737  2.766  1.710  H10 EI8 42 
EI8 H11 H11 H 0 1 N N N N N N 0.527  -0.929 -21.552 2.371  4.966  -1.112 H11 EI8 43 
EI8 H12 H12 H 0 1 N N N N N N -0.978 -0.339 -23.419 0.452  3.506  -0.623 H12 EI8 44 
EI8 H13 H13 H 0 1 N N N N N N -3.587 2.238  -23.100 0.397  1.077  2.125  H13 EI8 45 
EI8 H14 H14 H 0 1 N N N N N N -4.159 0.539  -23.212 -0.585 1.991  0.956  H14 EI8 46 
EI8 H15 H15 H 0 1 N N N N N N -3.840 3.299  -25.412 0.018  -1.266 2.289  H15 EI8 47 
EI8 H16 H16 H 0 1 N N N N N N -2.720 5.295  -26.327 1.325  -3.245 2.869  H16 EI8 48 
EI8 F1  F1  F 0 1 N N N N N N -8.401 -1.629 -25.309 -6.697 -0.432 1.184  F1  EI8 49 
EI8 H2  H2  H 0 1 N N N N N N 3.014  4.526  -26.585 5.446  -4.206 -1.065 H2  EI8 50 
# 
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 
EI8 C20 C21 DOUB Y N 1  
EI8 C20 C19 SING Y N 2  
EI8 C21 C16 SING Y N 3  
EI8 C19 C18 DOUB Y N 4  
EI8 C12 C11 DOUB N N 5  
EI8 C12 N3  SING N N 6  
EI8 C11 C10 SING N N 7  
EI8 O2  S1  DOUB N N 8  
EI8 N3  C13 SING N N 9  
EI8 C10 C9  DOUB Y N 10 
EI8 C10 C14 SING Y N 11 
EI8 C16 S1  SING N N 12 
EI8 C16 C17 DOUB Y N 13 
EI8 C9  C8  SING Y N 14 
EI8 C18 C17 SING Y N 15 
EI8 C18 S2  SING N N 16 
EI8 C13 C14 SING N N 17 
EI8 C13 O1  DOUB N N 18 
EI8 O5  S2  DOUB N N 19 
EI8 C14 C15 DOUB Y N 20 
EI8 C8  C7  DOUB Y N 21 
EI8 S1  O3  DOUB N N 22 
EI8 S1  N2  SING N N 23 
EI8 C15 C7  SING Y N 24 
EI8 S2  O4  DOUB N N 25 
EI8 C7  N2  SING N N 26 
EI8 N2  C6  SING N N 27 
EI8 C6  C5  SING N N 28 
EI8 C4  C5  DOUB Y N 29 
EI8 C4  C3  SING Y N 30 
EI8 C5  C22 SING Y N 31 
EI8 C3  C2  DOUB Y N 32 
EI8 C22 C23 DOUB Y N 33 
EI8 C2  C23 SING Y N 34 
EI8 C2  C1  SING N N 35 
EI8 C1  N1  TRIP N N 36 
EI8 C11 H1  SING N N 37 
EI8 C12 H3  SING N N 38 
EI8 C15 H4  SING N N 39 
EI8 C17 H5  SING N N 40 
EI8 C19 H6  SING N N 41 
EI8 C20 H7  SING N N 42 
EI8 C21 H8  SING N N 43 
EI8 C22 H9  SING N N 44 
EI8 C23 H10 SING N N 45 
EI8 C3  H11 SING N N 46 
EI8 C4  H12 SING N N 47 
EI8 C6  H13 SING N N 48 
EI8 C6  H14 SING N N 49 
EI8 C8  H15 SING N N 50 
EI8 C9  H16 SING N N 51 
EI8 S2  F1  SING N N 52 
EI8 N3  H2  SING N N 53 
# 
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 
EI8 SMILES           ACDLabs              12.01 "C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(c4cc(S(=O)(=O)F)ccc4)(=O)=O"                                                                                    
EI8 InChI            InChI                1.03  "InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28)" 
EI8 InChIKey         InChI                1.03  VDEDGNULGMBOAN-UHFFFAOYSA-N                                                                                                                              
EI8 SMILES_CANONICAL CACTVS               3.385 "F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3"                                                                                  
EI8 SMILES           CACTVS               3.385 "F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3"                                                                                  
EI8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4"                                                                                  
EI8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4"                                                                                  
# 
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 
EI8 "SYSTEMATIC NAME" ACDLabs              12.01 "3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride"  
EI8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(4-cyanophenyl)methyl-(1-oxidanylidene-2~{H}-isoquinolin-7-yl)sulfamoyl]benzenesulfonyl fluoride" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EI8 "Create component" 2019-08-14 RCSB 
EI8 "Initial release"  2019-10-16 RCSB 
EI8 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            EI8 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               S2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
