data_KJS
# 
_chem_comp.id                                    KJS 
_chem_comp.name                                  "5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-benzimidazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H36 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-12-19 
_chem_comp.pdbx_modified_date                    2019-01-18 
_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                        488.621 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KJS 
_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        6NEZ 
_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 
KJS C4  C1  C 0 1 Y N N 30.208 -1.942 7.607  4.743  3.356  -0.569 C4  KJS 1  
KJS C5  C2  C 0 1 Y N N 29.423 -1.036 6.919  3.406  3.110  -0.325 C5  KJS 2  
KJS C6  C3  C 0 1 Y N N 28.935 0.100  7.541  3.020  1.937  0.297  C6  KJS 3  
KJS N1  N1  N 0 1 Y N N 25.256 1.008  8.461  -1.001 -0.444 0.232  N1  KJS 4  
KJS C7  C4  C 0 1 N N N 28.024 1.042  6.803  1.560  1.671  0.561  C7  KJS 5  
KJS C8  C5  C 0 1 N N N 26.676 0.408  6.475  0.950  0.938  -0.635 C8  KJS 6  
KJS N2  N2  N 0 1 N N N 24.219 4.260  6.887  0.721  -3.754 0.101  N2  KJS 7  
KJS C9  C6  C 0 1 Y N N 25.893 0.063  7.695  -0.510 0.672  -0.370 C9  KJS 8  
KJS C10 C7  C 0 1 Y N N 24.941 -1.017 9.284  -2.667 0.930  -0.306 C10 KJS 9  
KJS C11 C8  C 0 1 Y N N 24.420 -1.983 10.144 -3.994 1.354  -0.397 C11 KJS 10 
KJS C12 C9  C 0 1 Y N N 23.576 -1.576 11.179 -5.006 0.544  0.099  C12 KJS 11 
KJS N3  N3  N 0 1 Y N N 22.175 -4.484 12.924 -8.532 1.127  -0.518 N3  KJS 12 
KJS C13 C10 C 0 1 Y N N 23.282 -0.222 11.363 -4.699 -0.686 0.687  C13 KJS 13 
KJS C14 C11 C 0 1 Y N N 23.812 0.747  10.528 -3.402 -1.106 0.780  C14 KJS 14 
KJS C15 C12 C 0 1 Y N N 24.633 0.325  9.490  -2.375 -0.310 0.289  C15 KJS 15 
KJS C26 C13 C 0 1 N N N 21.830 -4.290 10.533 -7.394 -0.826 -1.617 C26 KJS 16 
KJS C25 C14 C 0 1 Y N N 22.343 -3.781 11.840 -7.478 0.398  -0.742 C25 KJS 17 
KJS O2  O1  O 0 1 Y N N 22.773 -3.732 13.979 -8.295 2.046  0.229  O2  KJS 18 
KJS C23 C15 C 0 1 Y N N 23.267 -2.595 13.458 -7.011 2.056  0.616  C23 KJS 19 
KJS C24 C16 C 0 1 N N N 23.903 -1.647 14.408 -6.353 3.047  1.541  C24 KJS 20 
KJS C22 C17 C 0 1 Y N N 23.031 -2.576 12.118 -6.420 0.987  0.005  C22 KJS 21 
KJS N   N4  N 0 1 Y N N 25.735 -1.159 8.151  -1.483 1.476  -0.685 N   KJS 22 
KJS C16 C18 C 0 1 N N N 25.189 2.458  8.272  -0.219 -1.581 0.725  C16 KJS 23 
KJS C17 C19 C 0 1 N N N 24.173 2.835  7.214  -0.063 -2.614 -0.392 C17 KJS 24 
KJS C21 C20 C 0 1 N N N 25.291 4.517  5.921  0.693  -4.868 -0.858 C21 KJS 25 
KJS C20 C21 C 0 1 N N N 25.339 5.984  5.577  1.471  -6.053 -0.278 C20 KJS 26 
KJS O1  O2  O 0 1 N N N 24.074 6.456  5.077  2.804  -5.637 0.030  O1  KJS 27 
KJS C19 C22 C 0 1 N N N 23.019 6.171  6.005  2.868  -4.554 0.962  C19 KJS 28 
KJS C18 C23 C 0 1 N N N 22.950 4.706  6.316  2.105  -3.354 0.395  C18 KJS 29 
KJS C27 C24 C 0 1 Y N N 29.363 0.380  8.832  3.970  1.007  0.675  C27 KJS 30 
KJS C28 C25 C 0 1 Y N N 30.184 -0.497 9.518  5.309  1.248  0.433  C28 KJS 31 
KJS C3  C26 C 0 1 Y N N 30.531 -1.704 8.933  5.699  2.425  -0.190 C3  KJS 32 
KJS O   O3  O 0 1 N N N 31.204 -2.782 9.453  7.014  2.662  -0.435 O   KJS 33 
KJS C2  C27 C 0 1 N N N 31.723 -2.716 10.786 7.943  1.659  -0.017 C2  KJS 34 
KJS C1  C28 C 0 1 N N N 33.017 -3.507 10.789 9.364  2.099  -0.375 C1  KJS 35 
KJS C   C29 C 0 1 N N N 34.163 -2.821 10.017 10.358 1.025  0.073  C   KJS 36 
KJS H1  H1  H 0 1 N N N 30.568 -2.832 7.113  5.044  4.271  -1.059 H1  KJS 37 
KJS H2  H2  H 0 1 N N N 29.187 -1.217 5.881  2.661  3.835  -0.620 H2  KJS 38 
KJS H3  H3  H 0 1 N N N 28.512 1.342  5.864  1.459  1.055  1.455  H3  KJS 39 
KJS H4  H4  H 0 1 N N N 27.854 1.931  7.428  1.040  2.617  0.712  H4  KJS 40 
KJS H5  H5  H 0 1 N N N 26.091 1.117  5.870  1.051  1.554  -1.528 H5  KJS 41 
KJS H6  H6  H 0 1 N N N 26.850 -0.511 5.897  1.470  -0.008 -0.785 H6  KJS 42 
KJS H8  H8  H 0 1 N N N 24.665 -3.027 10.012 -4.232 2.304  -0.851 H8  KJS 43 
KJS H9  H9  H 0 1 N N N 22.630 0.074  12.171 -5.492 -1.310 1.071  H9  KJS 44 
KJS H10 H10 H 0 1 N N N 23.595 1.794  10.678 -3.174 -2.058 1.237  H10 KJS 45 
KJS H11 H11 H 0 1 N N N 21.344 -5.265 10.684 -7.613 -1.713 -1.023 H11 KJS 46 
KJS H12 H12 H 0 1 N N N 21.100 -3.576 10.123 -8.119 -0.744 -2.427 H12 KJS 47 
KJS H13 H13 H 0 1 N N N 22.668 -4.403 9.829  -6.391 -0.906 -2.034 H13 KJS 48 
KJS H14 H14 H 0 1 N N N 23.857 -2.061 15.426 -7.088 3.784  1.865  H14 KJS 49 
KJS H15 H15 H 0 1 N N N 24.954 -1.492 14.122 -5.955 2.524  2.411  H15 KJS 50 
KJS H16 H16 H 0 1 N N N 23.369 -0.686 14.379 -5.541 3.550  1.016  H16 KJS 51 
KJS H17 H17 H 0 1 N N N 26.179 2.824  7.963  0.765  -1.235 1.041  H17 KJS 52 
KJS H18 H18 H 0 1 N N N 24.905 2.930  9.224  -0.733 -2.036 1.571  H18 KJS 53 
KJS H19 H19 H 0 1 N N N 23.167 2.589  7.585  0.451  -2.159 -1.239 H19 KJS 54 
KJS H20 H20 H 0 1 N N N 24.379 2.255  6.302  -1.047 -2.960 -0.708 H20 KJS 55 
KJS H21 H21 H 0 1 N N N 25.104 3.935  5.007  -0.339 -5.165 -1.041 H21 KJS 56 
KJS H22 H22 H 0 1 N N N 26.254 4.214  6.358  1.153  -4.553 -1.794 H22 KJS 57 
KJS H23 H23 H 0 1 N N N 26.109 6.145  4.808  0.979  -6.402 0.630  H23 KJS 58 
KJS H24 H24 H 0 1 N N N 25.600 6.554  6.481  1.501  -6.861 -1.010 H24 KJS 59 
KJS H25 H25 H 0 1 N N N 23.201 6.727  6.936  2.417  -4.859 1.906  H25 KJS 60 
KJS H26 H26 H 0 1 N N N 22.061 6.490  5.568  3.910  -4.278 1.128  H26 KJS 61 
KJS H27 H27 H 0 1 N N N 22.141 4.524  7.038  2.588  -3.015 -0.521 H27 KJS 62 
KJS H28 H28 H 0 1 N N N 22.749 4.146  5.391  2.103  -2.546 1.127  H28 KJS 63 
KJS H29 H29 H 0 1 N N N 29.050 1.297  9.308  3.666  0.092  1.161  H29 KJS 64 
KJS H30 H30 H 0 1 N N N 30.551 -0.243 10.501 6.051  0.522  0.729  H30 KJS 65 
KJS H31 H31 H 0 1 N N N 31.917 -1.670 11.066 7.866  1.519  1.061  H31 KJS 66 
KJS H32 H32 H 0 1 N N N 31.007 -3.158 11.494 7.715  0.720  -0.522 H32 KJS 67 
KJS H33 H33 H 0 1 N N N 32.826 -4.488 10.329 9.441  2.239  -1.453 H33 KJS 68 
KJS H34 H34 H 0 1 N N N 33.336 -3.648 11.832 9.591  3.037  0.131  H34 KJS 69 
KJS H35 H35 H 0 1 N N N 35.064 -3.450 10.063 11.370 1.339  -0.182 H35 KJS 70 
KJS H36 H36 H 0 1 N N N 33.866 -2.682 8.967  10.281 0.885  1.151  H36 KJS 71 
KJS H37 H37 H 0 1 N N N 34.376 -1.842 10.471 10.130 0.086  -0.432 H37 KJS 72 
# 
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 
KJS O1  C20 SING N N 1  
KJS O1  C19 SING N N 2  
KJS C20 C21 SING N N 3  
KJS C21 N2  SING N N 4  
KJS C19 C18 SING N N 5  
KJS C18 N2  SING N N 6  
KJS C8  C7  SING N N 7  
KJS C8  C9  SING N N 8  
KJS C7  C6  SING N N 9  
KJS N2  C17 SING N N 10 
KJS C5  C6  DOUB Y N 11 
KJS C5  C4  SING Y N 12 
KJS C17 C16 SING N N 13 
KJS C6  C27 SING Y N 14 
KJS C4  C3  DOUB Y N 15 
KJS C9  N   DOUB Y N 16 
KJS C9  N1  SING Y N 17 
KJS N   C10 SING Y N 18 
KJS C16 N1  SING N N 19 
KJS N1  C15 SING Y N 20 
KJS C27 C28 DOUB Y N 21 
KJS C3  O   SING N N 22 
KJS C3  C28 SING Y N 23 
KJS C10 C15 DOUB Y N 24 
KJS C10 C11 SING Y N 25 
KJS O   C2  SING N N 26 
KJS C15 C14 SING Y N 27 
KJS C   C1  SING N N 28 
KJS C11 C12 DOUB Y N 29 
KJS C14 C13 DOUB Y N 30 
KJS C26 C25 SING N N 31 
KJS C2  C1  SING N N 32 
KJS C12 C13 SING Y N 33 
KJS C12 C22 SING N N 34 
KJS C25 C22 SING Y N 35 
KJS C25 N3  DOUB Y N 36 
KJS C22 C23 DOUB Y N 37 
KJS N3  O2  SING Y N 38 
KJS C23 O2  SING Y N 39 
KJS C23 C24 SING N N 40 
KJS C4  H1  SING N N 41 
KJS C5  H2  SING N N 42 
KJS C7  H3  SING N N 43 
KJS C7  H4  SING N N 44 
KJS C8  H5  SING N N 45 
KJS C8  H6  SING N N 46 
KJS C11 H8  SING N N 47 
KJS C13 H9  SING N N 48 
KJS C14 H10 SING N N 49 
KJS C26 H11 SING N N 50 
KJS C26 H12 SING N N 51 
KJS C26 H13 SING N N 52 
KJS C24 H14 SING N N 53 
KJS C24 H15 SING N N 54 
KJS C24 H16 SING N N 55 
KJS C16 H17 SING N N 56 
KJS C16 H18 SING N N 57 
KJS C17 H19 SING N N 58 
KJS C17 H20 SING N N 59 
KJS C21 H21 SING N N 60 
KJS C21 H22 SING N N 61 
KJS C20 H23 SING N N 62 
KJS C20 H24 SING N N 63 
KJS C19 H25 SING N N 64 
KJS C19 H26 SING N N 65 
KJS C18 H27 SING N N 66 
KJS C18 H28 SING N N 67 
KJS C27 H29 SING N N 68 
KJS C28 H30 SING N N 69 
KJS C2  H31 SING N N 70 
KJS C2  H32 SING N N 71 
KJS C1  H33 SING N N 72 
KJS C1  H34 SING N N 73 
KJS C   H35 SING N N 74 
KJS C   H36 SING N N 75 
KJS C   H37 SING N N 76 
# 
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 
KJS SMILES           ACDLabs              12.01 "c1c(ccc(c1)CCc4n(c2c(cc(cc2)c3c(noc3C)C)n4)CCN5CCOCC5)OCCC"                                                                                                             
KJS InChI            InChI                1.03  "InChI=1S/C29H36N4O3/c1-4-17-35-25-9-5-23(6-10-25)7-12-28-30-26-20-24(29-21(2)31-36-22(29)3)8-11-27(26)33(28)14-13-32-15-18-34-19-16-32/h5-6,8-11,20H,4,7,12-19H2,1-3H3" 
KJS InChIKey         InChI                1.03  CGWBJJZOKGZCSJ-UHFFFAOYSA-N                                                                                                                                              
KJS SMILES_CANONICAL CACTVS               3.385 "CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1"                                                                                                                   
KJS SMILES           CACTVS               3.385 "CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1"                                                                                                                   
KJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOc1ccc(cc1)CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(noc5C)C"                                                                                                                   
KJS SMILES           "OpenEye OEToolkits" 2.0.6 "CCCOc1ccc(cc1)CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(noc5C)C"                                                                                                                   
# 
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 
KJS "SYSTEMATIC NAME" ACDLabs              12.01 "5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-benzimidazole" 
KJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-propoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KJS "Create component" 2018-12-19 RCSB 
KJS "Initial release"  2019-01-23 RCSB 
# 
