data_JIY
# 
_chem_comp.id                                    JIY 
_chem_comp.name                                  "2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        340.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JIY 
_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        5SHU 
_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 
JIY C1  C1  C 0 1 Y N N 94.644 -12.602 9.342  3.306  0.741  -0.711 C1  JIY 1  
JIY C2  C2  C 0 1 Y N N 93.201 -12.630 9.183  2.929  -0.158 0.300  C2  JIY 2  
JIY C3  C3  C 0 1 Y N N 95.490 -13.127 8.341  4.645  0.896  -1.033 C3  JIY 3  
JIY N4  N1  N 0 1 Y N N 94.967 -12.009 10.570 2.131  1.311  -1.179 N4  JIY 4  
JIY C5  C4  C 0 1 Y N N 92.572 -13.174 8.046  3.909  -0.889 0.972  C5  JIY 5  
JIY N6  N2  N 0 1 Y N N 92.674 -12.032 10.334 1.575  -0.103 0.399  N6  JIY 6  
JIY C7  C5  C 0 1 Y N N 94.874 -13.660 7.245  5.606  0.168  -0.361 C7  JIY 7  
JIY C8  C6  C 0 1 Y N N 93.777 -11.675 11.136 1.104  0.762  -0.465 C8  JIY 8  
JIY C9  C7  C 0 1 Y N N 93.439 -13.689 7.089  5.251  -0.727 0.642  C9  JIY 9  
JIY C10 C8  C 0 1 N N N 95.507 -14.310 6.050  7.111  0.146  -0.513 C10 JIY 10 
JIY S11 S1  S 0 1 N N N 93.551 -10.924 12.649 -0.601 1.155  -0.678 S11 JIY 11 
JIY N12 N3  N 0 1 N N N 93.086 -14.306 5.851  6.374  -1.357 1.189  N12 JIY 12 
JIY C13 C9  C 0 1 N N N 94.287 -15.047 5.426  7.591  -0.876 0.530  C13 JIY 13 
JIY C14 C10 C 0 1 N N N 91.986 -10.027 12.549 -1.332 0.072  0.573  C14 JIY 14 
JIY C15 C11 C 0 1 Y N N 91.629 -9.444  13.892 -2.829 0.242  0.573  C15 JIY 15 
JIY C16 C12 C 0 1 Y N N 92.233 -8.242  14.338 -3.606 -0.555 -0.242 C16 JIY 16 
JIY N17 N4  N 0 1 Y N N 90.699 -10.094 14.654 -3.382 1.149  1.357  N17 JIY 17 
JIY C18 C13 C 0 1 Y N N 91.839 -7.742  15.600 -4.988 -0.388 -0.234 C18 JIY 18 
JIY C19 C14 C 0 1 N N N 93.236 -7.528  13.513 -2.966 -1.591 -1.130 C19 JIY 19 
JIY C20 C15 C 0 1 Y N N 90.364 -9.594  15.873 -4.687 1.336  1.393  C20 JIY 20 
JIY C21 C16 C 0 1 Y N N 90.904 -8.399  16.402 -5.532 0.583  0.603  C21 JIY 21 
JIY O22 O1  O 0 1 N N N 92.396 -6.577  16.099 -5.786 -1.153 -1.022 O22 JIY 22 
JIY C23 C17 C 0 1 N N N 90.508 -7.860  17.719 -7.022 0.804  0.651  C23 JIY 23 
JIY C24 C18 C 0 1 N N N 91.728 -5.350  15.730 -6.265 -2.379 -0.466 C24 JIY 24 
JIY H1  H1  H 0 1 N N N 96.566 -13.108 8.437  4.937  1.587  -1.809 H1  JIY 25 
JIY H2  H2  H 0 1 N N N 95.880 -11.862 10.950 2.053  1.975  -1.882 H2  JIY 26 
JIY H3  H3  H 0 1 N N N 91.499 -13.190 7.927  3.625  -1.582 1.750  H3  JIY 27 
JIY H5  H5  H 0 1 N N N 95.924 -13.563 5.358  7.387  -0.177 -1.516 H5  JIY 28 
JIY H6  H6  H 0 1 N N N 96.296 -15.016 6.346  7.528  1.130  -0.301 H6  JIY 29 
JIY H7  H7  H 0 1 N N N 92.316 -14.931 5.979  6.350  -2.016 1.901  H7  JIY 30 
JIY H8  H8  H 0 1 N N N 94.364 -15.048 4.329  8.107  -1.702 0.041  H8  JIY 31 
JIY H9  H9  H 0 1 N N N 94.242 -16.084 5.791  8.248  -0.395 1.255  H9  JIY 32 
JIY H10 H10 H 0 1 N N N 92.080 -9.214  11.814 -1.084 -0.965 0.345  H10 JIY 33 
JIY H11 H11 H 0 1 N N N 91.192 -10.718 12.231 -0.937 0.332  1.555  H11 JIY 34 
JIY H12 H12 H 0 1 N N N 92.726 -6.806  12.858 -2.891 -2.535 -0.591 H12 JIY 35 
JIY H13 H13 H 0 1 N N N 93.938 -6.995  14.170 -3.576 -1.730 -2.023 H13 JIY 36 
JIY H14 H14 H 0 1 N N N 93.788 -8.254  12.898 -1.970 -1.257 -1.419 H14 JIY 37 
JIY H15 H15 H 0 1 N N N 89.647 -10.139 16.469 -5.100 2.089  2.048  H15 JIY 38 
JIY H16 H16 H 0 1 N N N 89.648 -7.186  17.596 -7.460 0.163  1.416  H16 JIY 39 
JIY H17 H17 H 0 1 N N N 90.231 -8.689  18.386 -7.227 1.847  0.890  H17 JIY 40 
JIY H18 H18 H 0 1 N N N 91.350 -7.304  18.156 -7.456 0.561  -0.319 H18 JIY 41 
JIY H19 H19 H 0 1 N N N 92.255 -4.496  16.180 -5.419 -3.013 -0.202 H19 JIY 42 
JIY H20 H20 H 0 1 N N N 91.730 -5.246  14.635 -6.853 -2.167 0.428  H20 JIY 43 
JIY H21 H21 H 0 1 N N N 90.690 -5.374  16.094 -6.890 -2.891 -1.198 H21 JIY 44 
# 
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 
JIY C1  C2  DOUB Y N 1  
JIY C1  C3  SING Y N 2  
JIY C1  N4  SING Y N 3  
JIY C2  C5  SING Y N 4  
JIY C2  N6  SING Y N 5  
JIY C3  C7  DOUB Y N 6  
JIY N4  C8  SING Y N 7  
JIY C5  C9  DOUB Y N 8  
JIY N6  C8  DOUB Y N 9  
JIY C7  C9  SING Y N 10 
JIY C7  C10 SING N N 11 
JIY C8  S11 SING N N 12 
JIY C9  N12 SING N N 13 
JIY C10 C13 SING N N 14 
JIY S11 C14 SING N N 15 
JIY N12 C13 SING N N 16 
JIY C14 C15 SING N N 17 
JIY C15 C16 DOUB Y N 18 
JIY C15 N17 SING Y N 19 
JIY C16 C18 SING Y N 20 
JIY C16 C19 SING N N 21 
JIY N17 C20 DOUB Y N 22 
JIY C18 C21 DOUB Y N 23 
JIY C18 O22 SING N N 24 
JIY C20 C21 SING Y N 25 
JIY C21 C23 SING N N 26 
JIY O22 C24 SING N N 27 
JIY C3  H1  SING N N 28 
JIY N4  H2  SING N N 29 
JIY C5  H3  SING N N 30 
JIY C10 H5  SING N N 31 
JIY C10 H6  SING N N 32 
JIY N12 H7  SING N N 33 
JIY C13 H8  SING N N 34 
JIY C13 H9  SING N N 35 
JIY C14 H10 SING N N 36 
JIY C14 H11 SING N N 37 
JIY C19 H12 SING N N 38 
JIY C19 H13 SING N N 39 
JIY C19 H14 SING N N 40 
JIY C20 H15 SING N N 41 
JIY C23 H16 SING N N 42 
JIY C23 H17 SING N N 43 
JIY C23 H18 SING N N 44 
JIY C24 H19 SING N N 45 
JIY C24 H20 SING N N 46 
JIY C24 H21 SING N N 47 
# 
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 
JIY SMILES           ACDLabs              12.01 "Cc1c(OC)c(C)cnc1CSc1nc2cc3NCCc3cc2[NH]1"                                                                                          
JIY InChI            InChI                1.03  "InChI=1S/C18H20N4OS/c1-10-8-20-16(11(2)17(10)23-3)9-24-18-21-14-6-12-4-5-19-13(12)7-15(14)22-18/h6-8,19H,4-5,9H2,1-3H3,(H,21,22)" 
JIY InChIKey         InChI                1.03  WJZVXHZGDYMISX-UHFFFAOYSA-N                                                                                                        
JIY SMILES_CANONICAL CACTVS               3.385 "COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)c1C"                                                                                          
JIY SMILES           CACTVS               3.385 "COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)c1C"                                                                                          
JIY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC4"                                                                                        
JIY SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC4"                                                                                        
# 
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 
JIY "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole"       
JIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfanyl]-1,5,6,7-tetrahydropyrrolo[2,3-f]benzimidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JIY "Create component" 2022-02-01 RCSB 
JIY "Initial release"  2022-10-12 RCSB 
# 
