data_0OE
# 
_chem_comp.id                                    0OE 
_chem_comp.name                                  "4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H23 Cl N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-03 
_chem_comp.pdbx_modified_date                    2012-04-20 
_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                        522.985 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0OE 
_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        4E91 
_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 
0OE N1  N1  N  0 1 Y N N -20.465 46.790 38.267 4.464  1.935  -1.741 N1  0OE 1  
0OE N2  N2  N  0 1 Y N N -19.996 47.232 39.436 4.584  1.018  -2.791 N2  0OE 2  
0OE C3  C3  C  0 1 Y N N -18.763 46.687 39.792 3.510  0.278  -2.840 C3  0OE 3  
0OE C4  C4  C  0 1 Y N N -18.439 45.841 38.749 2.638  0.689  -1.812 C4  0OE 4  
0OE C5  C5  C  0 1 Y N N -19.519 45.909 37.806 3.264  1.729  -1.132 C5  0OE 5  
0OE C6  C6  C  0 1 Y N N -19.658 45.173 36.498 2.726  2.473  0.025  C6  0OE 6  
0OE C7  C7  C  0 1 Y N N -18.703 45.284 35.482 2.810  3.866  0.063  C7  0OE 7  
0OE C8  C8  C  0 1 Y N N -18.899 44.592 34.287 2.305  4.556  1.147  C8  0OE 8  
0OE C9  C9  C  0 1 Y N N -20.023 43.811 34.101 1.715  3.868  2.194  C9  0OE 9  
0OE C10 C10 C  0 1 Y N N -20.975 43.701 35.104 1.630  2.487  2.162  C10 0OE 10 
0OE C11 C11 C  0 1 Y N N -20.793 44.385 36.297 2.126  1.787  1.082  C11 0OE 11 
0OE C12 C12 C  0 1 Y N N -17.195 44.991 38.650 1.310  0.119  -1.510 C12 0OE 12 
0OE N13 N13 N  0 1 Y N N -17.210 43.597 38.742 1.032  -1.218 -1.407 N13 0OE 13 
0OE C14 C14 C  0 1 Y N N -15.876 43.165 38.614 -0.314 -1.335 -1.115 C14 0OE 14 
0OE C15 C15 C  0 1 Y N N -15.136 44.352 38.454 -0.816 -0.022 -1.051 C15 0OE 15 
0OE N16 N16 N  0 1 Y N N -15.957 45.476 38.472 0.221  0.817  -1.295 N16 0OE 16 
0OE C17 C17 C  0 1 Y N N -15.302 41.915 38.630 -1.159 -2.416 -0.900 C17 0OE 17 
0OE C18 C18 C  0 1 Y N N -13.909 41.895 38.464 -2.481 -2.210 -0.624 C18 0OE 18 
0OE C19 C19 C  0 1 Y N N -13.140 43.059 38.319 -2.997 -0.911 -0.557 C19 0OE 19 
0OE C20 C20 C  0 1 Y N N -13.747 44.314 38.292 -2.168 0.183  -0.766 C20 0OE 20 
0OE C21 C21 C  0 1 Y N N -11.654 42.884 38.110 -4.434 -0.702 -0.257 C21 0OE 21 
0OE C22 C22 C  0 1 Y N N -10.969 41.868 38.754 -5.268 -1.801 -0.044 C22 0OE 22 
0OE C23 C23 C  0 1 Y N N -9.610  41.683 38.509 -6.602 -1.608 0.233  C23 0OE 23 
0OE C24 C24 C  0 1 Y N N -8.938  42.535 37.635 -7.122 -0.312 0.302  C24 0OE 24 
0OE C25 C25 C  0 1 Y N N -9.636  43.542 36.974 -6.285 0.787  0.088  C25 0OE 25 
0OE C26 C26 C  0 1 Y N N -10.996 43.720 37.216 -4.950 0.592  -0.184 C26 0OE 26 
0OE C27 C27 C  0 1 N N N -7.492  42.336 37.340 -8.552 -0.105 0.599  C27 0OE 27 
0OE O28 O28 O  0 1 N N N -6.922  41.311 37.797 -9.052 1.145  0.664  O28 0OE 28 
0OE O29 O29 O  0 1 N N N -6.899  43.147 36.576 -9.279 -1.060 0.784  O29 0OE 29 
0OE CL  CL  CL 0 0 N N N -17.751 44.691 32.996 2.408  6.288  1.197  CL  0OE 30 
0OE C31 C31 C  0 1 N N N -18.388 42.732 38.955 1.983  -2.319 -1.574 C31 0OE 31 
0OE C32 C32 C  0 1 N N N -18.437 42.365 40.418 2.647  -2.629 -0.231 C32 0OE 32 
0OE C33 C33 C  0 1 N N N -19.792 41.855 40.838 3.641  -3.779 -0.406 C33 0OE 33 
0OE N34 N34 N  0 1 Y N N -20.794 42.874 40.590 4.277  -4.075 0.880  N34 0OE 34 
0OE C35 C35 C  0 1 Y N N -21.879 42.778 39.712 5.409  -3.518 1.361  C35 0OE 35 
0OE N36 N36 N  0 1 Y N N -22.614 43.912 39.699 5.662  -4.032 2.534  N36 0OE 36 
0OE C37 C37 C  0 1 Y N N -21.984 44.759 40.602 4.710  -4.926 2.840  C37 0OE 37 
0OE C38 C38 C  0 1 Y N N -20.842 44.145 41.171 3.831  -4.964 1.821  C38 0OE 38 
0OE H1  H1  H  0 1 N N N -21.323 47.046 37.822 5.123  2.601  -1.488 H1  0OE 39 
0OE H2  H2  H  0 1 N N N -18.188 46.883 40.685 3.321  -0.514 -3.549 H2  0OE 40 
0OE H3  H3  H  0 1 N N N -17.825 45.898 35.621 3.270  4.403  -0.754 H3  0OE 41 
0OE H4  H4  H  0 1 N N N -20.162 43.283 33.169 1.321  4.411  3.040  H4  0OE 42 
0OE H5  H5  H  0 1 N N N -21.851 43.087 34.957 1.169  1.957  2.983  H5  0OE 43 
0OE H6  H6  H  0 1 N N N -21.536 44.307 37.077 2.058  0.709  1.059  H6  0OE 44 
0OE H7  H7  H  0 1 N N N -15.882 41.014 38.761 -0.770 -3.422 -0.950 H7  0OE 45 
0OE H8  H8  H  0 1 N N N -13.406 40.940 38.447 -3.132 -3.055 -0.458 H8  0OE 46 
0OE H9  H9  H  0 1 N N N -13.171 45.217 38.152 -2.567 1.185  -0.714 H9  0OE 47 
0OE H10 H10 H  0 1 N N N -11.487 41.220 39.445 -4.867 -2.802 -0.097 H10 0OE 48 
0OE H11 H11 H  0 1 N N N -9.078  40.880 38.996 -7.248 -2.458 0.398  H11 0OE 49 
0OE H12 H12 H  0 1 N N N -9.123  44.185 36.274 -6.684 1.789  0.145  H12 0OE 50 
0OE H13 H13 H  0 1 N N N -11.538 44.506 36.710 -4.303 1.441  -0.349 H13 0OE 51 
0OE H14 H14 H  0 1 N N N -6.029  41.275 37.476 -9.995 1.231  0.862  H14 0OE 52 
0OE H15 H15 H  0 1 N N N -19.304 43.273 38.675 1.456  -3.204 -1.931 H15 0OE 53 
0OE H16 H16 H  0 1 N N N -18.298 41.822 38.344 2.746  -2.034 -2.299 H16 0OE 54 
0OE H17 H17 H  0 1 N N N -17.689 41.581 40.611 3.175  -1.744 0.126  H17 0OE 55 
0OE H18 H18 H  0 1 N N N -18.195 43.257 41.014 1.885  -2.914 0.494  H18 0OE 56 
0OE H19 H19 H  0 1 N N N -20.038 40.952 40.261 3.114  -4.663 -0.763 H19 0OE 57 
0OE H20 H20 H  0 1 N N N -19.775 41.612 41.911 4.403  -3.493 -1.131 H20 0OE 58 
0OE H21 H21 H  0 1 N N N -22.102 41.904 39.117 6.006  -2.772 0.859  H21 0OE 59 
0OE H22 H22 H  0 1 N N N -22.322 45.757 40.839 4.657  -5.511 3.746  H22 0OE 60 
0OE H23 H23 H  0 1 N N N -20.159 44.566 41.894 2.945  -5.579 1.757  H23 0OE 61 
# 
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 
0OE CL  C8  SING N N 1  
0OE C9  C8  DOUB Y N 2  
0OE C9  C10 SING Y N 3  
0OE C8  C7  SING Y N 4  
0OE C10 C11 DOUB Y N 5  
0OE C7  C6  DOUB Y N 6  
0OE C11 C6  SING Y N 7  
0OE C6  C5  SING N N 8  
0OE O29 C27 DOUB N N 9  
0OE C25 C26 DOUB Y N 10 
0OE C25 C24 SING Y N 11 
0OE C26 C21 SING Y N 12 
0OE C27 C24 SING N N 13 
0OE C27 O28 SING N N 14 
0OE C24 C23 DOUB Y N 15 
0OE C5  N1  SING Y N 16 
0OE C5  C4  DOUB Y N 17 
0OE C21 C19 SING N N 18 
0OE C21 C22 DOUB Y N 19 
0OE N1  N2  SING Y N 20 
0OE C20 C19 DOUB Y N 21 
0OE C20 C15 SING Y N 22 
0OE C19 C18 SING Y N 23 
0OE C15 N16 SING Y N 24 
0OE C15 C14 DOUB Y N 25 
0OE C18 C17 DOUB Y N 26 
0OE N16 C12 DOUB Y N 27 
0OE C23 C22 SING Y N 28 
0OE C14 C17 SING Y N 29 
0OE C14 N13 SING Y N 30 
0OE C12 N13 SING Y N 31 
0OE C12 C4  SING N N 32 
0OE N13 C31 SING N N 33 
0OE C4  C3  SING Y N 34 
0OE C31 C32 SING N N 35 
0OE N2  C3  DOUB Y N 36 
0OE N36 C35 DOUB Y N 37 
0OE N36 C37 SING Y N 38 
0OE C35 N34 SING Y N 39 
0OE C32 C33 SING N N 40 
0OE N34 C33 SING N N 41 
0OE N34 C38 SING Y N 42 
0OE C37 C38 DOUB Y N 43 
0OE N1  H1  SING N N 44 
0OE C3  H2  SING N N 45 
0OE C7  H3  SING N N 46 
0OE C9  H4  SING N N 47 
0OE C10 H5  SING N N 48 
0OE C11 H6  SING N N 49 
0OE C17 H7  SING N N 50 
0OE C18 H8  SING N N 51 
0OE C20 H9  SING N N 52 
0OE C22 H10 SING N N 53 
0OE C23 H11 SING N N 54 
0OE C25 H12 SING N N 55 
0OE C26 H13 SING N N 56 
0OE O28 H14 SING N N 57 
0OE C31 H15 SING N N 58 
0OE C31 H16 SING N N 59 
0OE C32 H17 SING N N 60 
0OE C32 H18 SING N N 61 
0OE C33 H19 SING N N 62 
0OE C33 H20 SING N N 63 
0OE C35 H21 SING N N 64 
0OE C37 H22 SING N N 65 
0OE C38 H23 SING N N 66 
# 
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 
0OE SMILES           ACDLabs              12.01 "O=C(O)c1ccc(cc1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc(Cl)c5)nnc6"                                                                                                                              
0OE InChI            InChI                1.03  "InChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38)" 
0OE InChIKey         InChI                1.03  LGXPZODGTPYYBU-UHFFFAOYSA-N                                                                                                                                                                     
0OE SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3c2)c5cn[nH]c5c6cccc(Cl)c6"                                                                                                                             
0OE SMILES           CACTVS               3.370 "OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3c2)c5cn[nH]c5c6cccc(Cl)c6"                                                                                                                             
0OE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2c(cn[nH]2)c3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O"                                                                                                                           
0OE SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2c(cn[nH]2)c3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O"                                                                                                                           
# 
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 
0OE "SYSTEMATIC NAME" ACDLabs              12.01 "4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid" 
0OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0OE "Create component" 2012-04-03 RCSB 
# 
