data_IX2
# 
_chem_comp.id                                    IX2 
_chem_comp.name                                  "2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 Cl N3 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                        345.846 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IX2 
_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        5SGG 
_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 
IX2 C1   C1  C  0 1 Y N N 94.617 -12.478 9.216  3.348  0.380  -0.963 C1   IX2 1  
IX2 C2   C2  C  0 1 Y N N 93.158 -12.610 9.135  2.998  -0.062 0.324  C2   IX2 2  
IX2 C3   C3  C  0 1 Y N N 95.422 -12.956 8.160  4.680  0.391  -1.349 C3   IX2 3  
IX2 N4   N1  N  0 1 Y N N 94.990 -11.836 10.422 2.162  0.734  -1.587 N4   IX2 4  
IX2 C5   C4  C  0 1 Y N N 92.460 -13.203 8.059  3.994  -0.490 1.203  C5   IX2 5  
IX2 N6   N2  N  0 1 Y N N 92.672 -12.030 10.303 1.646  0.037  0.425  N6   IX2 6  
IX2 C7   C5  C  0 1 Y N N 94.749 -13.541 7.115  5.652  -0.029 -0.470 C7   IX2 7  
IX2 C8   C6  C  0 1 Y N N 93.810 -11.585 11.046 1.153  0.509  -0.694 C8   IX2 8  
IX2 C9   C7  C  0 1 Y N N 93.310 -13.652 7.067  5.323  -0.479 0.807  C9   IX2 9  
IX2 C10  C8  C  0 1 N N N 95.279 -14.168 5.867  7.161  -0.113 -0.595 C10  IX2 10 
IX2 S11  S1  S  0 1 N N N 93.593 -10.810 12.544 -0.557 0.803  -1.002 S11  IX2 11 
IX2 O12  O1  O  0 1 N N N 92.870 -14.278 5.896  6.436  -0.865 1.492  O12  IX2 12 
IX2 C13  C9  C  0 1 N N N 94.040 -14.917 5.307  7.596  -0.276 0.881  C13  IX2 13 
IX2 C14  C10 C  0 1 N N N 91.967 -10.025 12.474 -1.256 0.287  0.586  C14  IX2 14 
IX2 C15  C11 C  0 1 Y N N 91.585 -9.415  13.798 -2.753 0.456  0.554  C15  IX2 15 
IX2 C16  C12 C  0 1 Y N N 92.142 -8.172  14.185 -3.549 -0.589 0.124  C16  IX2 16 
IX2 N17  N3  N  0 1 Y N N 90.688 -10.071 14.605 -3.289 1.597  0.942  N17  IX2 17 
IX2 C18  C13 C  0 1 Y N N 91.740 -7.646  15.433 -4.927 -0.423 0.098  C18  IX2 18 
IX2 C19  C14 C  0 1 N N N 93.103 -7.466  13.305 -2.929 -1.891 -0.313 C19  IX2 19 
IX2 C20  C15 C  0 1 Y N N 90.336 -9.542  15.799 -4.593 1.790  0.932  C20  IX2 20 
IX2 C21  C16 C  0 1 Y N N 90.839 -8.307  16.276 -5.453 0.794  0.509  C21  IX2 21 
IX2 CL22 CL1 CL 0 0 N N N 92.368 -6.159  15.943 -5.967 -1.706 -0.435 CL22 IX2 22 
IX2 C23  C17 C  0 1 N N N 90.432 -7.741  17.583 -6.942 1.024  0.500  C23  IX2 23 
IX2 H1   H1  H  0 1 N N N 96.498 -12.868 8.173  4.954  0.729  -2.337 H1   IX2 24 
IX2 H2   H2  H  0 1 N N N 95.912 -11.617 10.741 2.066  1.079  -2.489 H2   IX2 25 
IX2 H3   H3  H  0 1 N N N 91.385 -13.295 8.017  3.729  -0.831 2.193  H3   IX2 26 
IX2 H5   H5  H  0 1 N N N 95.634 -13.404 5.159  7.456  -0.979 -1.186 H5   IX2 27 
IX2 H6   H6  H  0 1 N N N 96.097 -14.868 6.092  7.568  0.804  -1.021 H6   IX2 28 
IX2 H7   H7  H  0 1 N N N 94.008 -14.832 4.211  8.454  -0.944 0.958  H7   IX2 29 
IX2 H8   H8  H  0 1 N N N 94.077 -15.979 5.592  7.819  0.693  1.327  H8   IX2 30 
IX2 H9   H9  H  0 1 N N N 91.985 -9.234  11.709 -1.012 -0.760 0.767  H9   IX2 31 
IX2 H10  H10 H  0 1 N N N 91.217 -10.782 12.201 -0.838 0.901  1.383  H10  IX2 32 
IX2 H11  H11 H  0 1 N N N 92.555 -6.796  12.626 -2.839 -2.556 0.546  H11  IX2 33 
IX2 H12  H12 H  0 1 N N N 93.798 -6.876  13.920 -3.559 -2.358 -1.070 H12  IX2 34 
IX2 H13  H13 H  0 1 N N N 93.669 -8.202  12.716 -1.940 -1.701 -0.730 H13  IX2 35 
IX2 H14  H14 H  0 1 N N N 89.639 -10.087 16.418 -4.995 2.738  1.257  H14  IX2 36 
IX2 H15  H15 H  0 1 N N N 89.544 -7.106  17.448 -7.361 0.728  1.462  H15  IX2 37 
IX2 H16  H16 H  0 1 N N N 90.195 -8.559  18.279 -7.146 2.080  0.325  H16  IX2 38 
IX2 H17  H17 H  0 1 N N N 91.255 -7.137  17.993 -7.397 0.430  -0.292 H17  IX2 39 
# 
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 
IX2 C1  C2   DOUB Y N 1  
IX2 C1  C3   SING Y N 2  
IX2 C1  N4   SING Y N 3  
IX2 C2  C5   SING Y N 4  
IX2 C2  N6   SING Y N 5  
IX2 C3  C7   DOUB Y N 6  
IX2 N4  C8   SING Y N 7  
IX2 C5  C9   DOUB Y N 8  
IX2 N6  C8   DOUB Y N 9  
IX2 C7  C9   SING Y N 10 
IX2 C7  C10  SING N N 11 
IX2 C8  S11  SING N N 12 
IX2 C9  O12  SING N N 13 
IX2 C10 C13  SING N N 14 
IX2 S11 C14  SING N N 15 
IX2 O12 C13  SING N N 16 
IX2 C14 C15  SING N N 17 
IX2 C15 C16  DOUB Y N 18 
IX2 C15 N17  SING Y N 19 
IX2 C16 C18  SING Y N 20 
IX2 C16 C19  SING N N 21 
IX2 N17 C20  DOUB Y N 22 
IX2 C18 C21  DOUB Y N 23 
IX2 C18 CL22 SING N N 24 
IX2 C20 C21  SING Y N 25 
IX2 C21 C23  SING N N 26 
IX2 C3  H1   SING N N 27 
IX2 N4  H2   SING N N 28 
IX2 C5  H3   SING N N 29 
IX2 C10 H5   SING N N 30 
IX2 C10 H6   SING N N 31 
IX2 C13 H7   SING N N 32 
IX2 C13 H8   SING N N 33 
IX2 C14 H9   SING N N 34 
IX2 C14 H10  SING N N 35 
IX2 C19 H11  SING N N 36 
IX2 C19 H12  SING N N 37 
IX2 C19 H13  SING N N 38 
IX2 C20 H14  SING N N 39 
IX2 C23 H15  SING N N 40 
IX2 C23 H16  SING N N 41 
IX2 C23 H17  SING N N 42 
# 
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 
IX2 SMILES           ACDLabs              12.01 "Cc1c(Cl)c(C)cnc1CSc1nc2cc3OCCc3cc2[NH]1"                                                                                     
IX2 InChI            InChI                1.03  "InChI=1S/C17H16ClN3OS/c1-9-7-19-14(10(2)16(9)18)8-23-17-20-12-5-11-3-4-22-15(11)6-13(12)21-17/h5-7H,3-4,8H2,1-2H3,(H,20,21)" 
IX2 InChIKey         InChI                1.03  ODAHTCFMDSLFIH-UHFFFAOYSA-N                                                                                                   
IX2 SMILES_CANONICAL CACTVS               3.385 "Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl"                                                                                     
IX2 SMILES           CACTVS               3.385 "Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl"                                                                                     
IX2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)OCC4"                                                                                   
IX2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)OCC4"                                                                                   
# 
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 
IX2 "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole"      
IX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methylsulfanyl]-6,7-dihydro-1~{H}-furo[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 
IX2 "Create component" 2022-02-01 RCSB 
IX2 "Initial release"  2022-10-12 RCSB 
# 
