data_RKO
# 
_chem_comp.id                                    RKO 
_chem_comp.name                                  "2-(1~{H}-benzimidazol-2-ylsulfanyl)-~{N}-(5-chloranylpyridin-2-yl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 Cl 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                     2022-11-30 
_chem_comp.pdbx_modified_date                    2023-09-08 
_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                        318.781 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RKO 
_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        8BUC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
RKO C1  C1  C  0 1 N N N -64.194 23.511 -4.474  -0.946 -0.050 0.133  C1  RKO 1  
RKO C10 C2  C  0 1 Y N N -63.493 25.126 0.510   5.314  -0.601 -0.058 C10 RKO 2  
RKO C11 C3  C  0 1 Y N N -62.650 25.775 1.404   6.688  -0.785 -0.101 C11 RKO 3  
RKO C12 C4  C  0 1 Y N N -63.113 26.954 1.942   7.528  0.310  -0.103 C12 RKO 4  
RKO C13 C5  C  0 1 Y N N -64.365 27.470 1.605   7.007  1.595  -0.063 C13 RKO 5  
RKO C14 C6  C  0 1 Y N N -65.196 26.826 0.718   5.646  1.796  -0.019 C14 RKO 6  
RKO C2  C7  C  0 1 Y N N -63.800 23.819 -6.898  -3.200 0.700  0.094  C2  RKO 7  
RKO C3  C8  C  0 1 Y N N -63.790 24.693 -9.018  -4.909 -0.848 0.015  C3  RKO 8  
RKO C4  C9  C  0 1 Y N N -62.448 24.437 -9.157  -5.862 0.149  -0.059 C4  RKO 9  
RKO C5  C10 C  0 1 Y N N -61.760 23.830 -8.122  -5.456 1.478  -0.049 C5  RKO 10 
RKO C6  C11 C  0 1 Y N N -62.443 23.515 -6.975  -4.103 1.755  0.029  C6  RKO 11 
RKO C7  C12 C  0 1 N N N -65.282 23.168 -3.480  0.532  0.242  0.097  C7  RKO 12 
RKO C8  C13 C  0 1 Y N N -64.487 23.797 -0.934  3.102  -0.694 0.004  C8  RKO 13 
RKO C9  C14 C  0 1 Y N N -64.749 25.635 0.158   4.781  0.698  -0.017 C9  RKO 14 
RKO N1  N1  N  0 1 N N N -64.595 23.548 -5.771  -1.833 0.965  0.173  N1  RKO 15 
RKO N2  N2  N  0 1 Y N N -64.475 24.388 -7.901  -3.625 -0.553 0.088  N2  RKO 16 
RKO N3  N3  N  0 1 Y N N -65.373 24.783 -0.754  3.429  0.575  0.020  N3  RKO 17 
RKO N4  N4  N  0 1 Y N N -63.358 23.952 -0.200  4.230  -1.463 -0.038 N4  RKO 18 
RKO O1  O1  O  0 1 N N N -63.044 23.721 -4.119  -1.338 -1.197 0.123  O1  RKO 19 
RKO S1  S1  S  0 1 N N N -64.692 22.399 -1.967  1.453  -1.315 0.040  S1  RKO 20 
RKO CL1 CL1 CL 0 0 N N N -61.634 24.863 -10.629 -7.548 -0.253 -0.155 CL1 RKO 21 
RKO H7  H1  H  0 1 N N N -61.681 25.375 1.663   7.099  -1.783 -0.132 H7  RKO 22 
RKO H8  H2  H  0 1 N N N -62.492 27.493 2.642   8.597  0.165  -0.137 H8  RKO 23 
RKO H9  H3  H  0 1 N N N -64.690 28.398 2.052   7.675  2.444  -0.065 H9  RKO 24 
RKO H10 H4  H  0 1 N N N -66.164 27.232 0.465   5.247  2.799  0.012  H10 RKO 25 
RKO H2  H5  H  0 1 N N N -64.317 25.158 -9.838  -5.219 -1.883 0.013  H2  RKO 26 
RKO H3  H6  H  0 1 N N N -60.707 23.609 -8.215  -6.181 2.277  -0.106 H3  RKO 27 
RKO H4  H7  H  0 1 N N N -61.938 23.040 -6.147  -3.753 2.776  0.038  H4  RKO 28 
RKO H5  H8  H  0 1 N N N -65.807 24.096 -3.211  0.763  0.834  -0.789 H5  RKO 29 
RKO H6  H9  H  0 1 N N N -65.986 22.476 -3.966  0.814  0.799  0.990  H6  RKO 30 
RKO H1  H10 H  0 1 N N N -65.562 23.362 -5.943  -1.520 1.879  0.256  H1  RKO 31 
RKO H11 H12 H  0 1 N N N -62.574 23.331 -0.178  4.265  -2.432 -0.058 H11 RKO 32 
# 
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 
RKO CL1 C4  SING N N 1  
RKO C4  C3  DOUB Y N 2  
RKO C4  C5  SING Y N 3  
RKO C3  N2  SING Y N 4  
RKO C5  C6  DOUB Y N 5  
RKO N2  C2  DOUB Y N 6  
RKO C6  C2  SING Y N 7  
RKO C2  N1  SING N N 8  
RKO N1  C1  SING N N 9  
RKO C1  O1  DOUB N N 10 
RKO C1  C7  SING N N 11 
RKO C7  S1  SING N N 12 
RKO S1  C8  SING N N 13 
RKO C8  N3  DOUB Y N 14 
RKO C8  N4  SING Y N 15 
RKO N3  C9  SING Y N 16 
RKO N4  C10 SING Y N 17 
RKO C9  C10 DOUB Y N 18 
RKO C9  C14 SING Y N 19 
RKO C10 C11 SING Y N 20 
RKO C14 C13 DOUB Y N 21 
RKO C11 C12 DOUB Y N 22 
RKO C13 C12 SING Y N 23 
RKO C11 H7  SING N N 24 
RKO C12 H8  SING N N 25 
RKO C13 H9  SING N N 26 
RKO C14 H10 SING N N 27 
RKO C3  H2  SING N N 28 
RKO C5  H3  SING N N 29 
RKO C6  H4  SING N N 30 
RKO C7  H5  SING N N 31 
RKO C7  H6  SING N N 32 
RKO N1  H1  SING N N 33 
RKO N4  H11 SING N N 34 
# 
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 
RKO InChI            InChI                1.06    "InChI=1S/C14H11ClN4OS/c15-9-5-6-12(16-7-9)19-13(20)8-21-14-17-10-3-1-2-4-11(10)18-14/h1-7H,8H2,(H,17,18)(H,16,19,20)" 
RKO InChIKey         InChI                1.06    OOYJNUNOVRCHJZ-UHFFFAOYSA-N                                                                                            
RKO SMILES_CANONICAL CACTVS               3.385   "Clc1ccc(NC(=O)CSc2[nH]c3ccccc3n2)nc1"                                                                                 
RKO SMILES           CACTVS               3.385   "Clc1ccc(NC(=O)CSc2[nH]c3ccccc3n2)nc1"                                                                                 
RKO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)[nH]c(n2)SCC(=O)Nc3ccc(cn3)Cl"                                                                             
RKO SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)[nH]c(n2)SCC(=O)Nc3ccc(cn3)Cl"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           RKO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "2-(1~{H}-benzimidazol-2-ylsulfanyl)-~{N}-(5-chloranylpyridin-2-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RKO "Create component" 2022-11-30 PDBE 
RKO "Initial release"  2023-09-13 RCSB 
# 
