data_WCX
# 
_chem_comp.id                                    WCX 
_chem_comp.name                                  "4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H29 F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-08-05 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        538.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WCX 
_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        2XNP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
WCX C01  C01  C 0 1 N N N -26.838 -1.251 13.649 -3.082 -0.832 -1.922 C01  WCX 1  
WCX C02  C02  C 0 1 N N R -26.311 -1.848 14.974 -3.733 -0.323 -0.634 C02  WCX 2  
WCX O03  O03  O 0 1 N N N -25.088 -2.487 14.688 -3.667 1.104  -0.598 O03  WCX 3  
WCX C04  C04  C 0 1 Y N N -24.563 -3.405 15.623 -2.530 1.656  -0.107 C04  WCX 4  
WCX C05  C05  C 0 1 Y N N -25.316 -3.706 16.875 -1.455 0.850  0.231  C05  WCX 5  
WCX C06  C06  C 0 1 Y N N -24.699 -4.634 17.867 -0.294 1.421  0.733  C06  WCX 6  
WCX N09  N09  N 0 1 Y N N -26.041 -6.028 20.839 1.942  -1.018 1.965  N09  WCX 7  
WCX C08  C08  C 0 1 Y N N -25.347 -6.162 19.596 0.751  -0.507 1.855  C08  WCX 8  
WCX N07  N07  N 0 1 Y N N -25.309 -4.902 19.031 0.790  0.609  1.073  N07  WCX 9  
WCX C23  C23  C 0 1 Y N N -25.962 -3.974 19.869 2.106  0.786  0.679  C23  WCX 10 
WCX C22  C22  C 0 1 Y N N -26.219 -2.510 19.745 2.758  1.726  -0.107 C22  WCX 11 
WCX C21  C21  C 0 1 Y N N -26.936 -1.818 20.804 4.116  1.624  -0.316 C21  WCX 12 
WCX C12  C12  C 0 1 Y N N -27.388 -2.592 21.942 4.840  0.582  0.257  C12  WCX 13 
WCX O13  O13  O 0 1 N N N -28.081 -1.969 23.003 6.180  0.492  0.042  O13  WCX 14 
WCX C14  C14  C 0 1 N N N -29.085 -2.844 23.523 6.884  -0.529 0.752  C14  WCX 15 
WCX C15  C15  C 0 1 N N N -30.422 -2.105 23.774 8.356  -0.134 0.890  C15  WCX 16 
WCX C16  C16  C 0 1 N N N -30.189 -0.755 24.493 8.982  -0.020 -0.502 C16  WCX 17 
WCX N17  N17  N 0 1 N N N -29.336 -0.850 25.692 8.865  -1.307 -1.199 N17  WCX 18 
WCX C18  C18  C 0 1 N N N -29.085 0.406  26.442 9.577  -1.275 -2.484 C18  WCX 19 
WCX C19  C19  C 0 1 N N N -28.069 -1.613 25.485 7.458  -1.684 -1.385 C19  WCX 20 
WCX C20  C20  C 0 1 N N N -28.315 -3.017 24.853 6.788  -1.848 -0.020 C20  WCX 21 
WCX C11  C11  C 0 1 Y N N -27.143 -4.020 22.061 4.206  -0.361 1.041  C11  WCX 22 
WCX C10  C10  C 0 1 Y N N -26.427 -4.707 20.976 2.829  -0.268 1.261  C10  WCX 23 
WCX C24  C24  C 0 1 Y N N -23.402 -5.264 17.624 -0.206 2.801  0.899  C24  WCX 24 
WCX C25  C25  C 0 1 Y N N -22.672 -4.971 16.360 -1.259 3.605  0.570  C25  WCX 25 
WCX C26  C26  C 0 1 Y N N -23.252 -4.038 15.366 -2.434 3.046  0.058  C26  WCX 26 
WCX C27  C27  C 0 1 N N N -22.435 -3.767 14.076 -3.569 3.913  -0.304 C27  WCX 27 
WCX N28  N28  N 0 1 N N N -22.950 -2.895 13.017 -3.474 5.248  -0.145 N28  WCX 28 
WCX O29  O29  O 0 1 N N N -21.393 -4.308 13.957 -4.591 3.424  -0.745 O29  WCX 29 
WCX C30  C30  C 0 1 Y N N -26.046 -0.724 16.012 -5.174 -0.761 -0.593 C30  WCX 30 
WCX C31  C31  C 0 1 Y N N -24.743 -0.060 16.046 -6.168 0.090  -1.040 C31  WCX 31 
WCX C32  C32  C 0 1 Y N N -24.516 1.009  17.007 -7.490 -0.312 -1.003 C32  WCX 32 
WCX C33  C33  C 0 1 Y N N -25.593 1.416  17.945 -7.819 -1.564 -0.518 C33  WCX 33 
WCX C34  C34  C 0 1 Y N N -26.924 0.748  17.905 -6.825 -2.415 -0.072 C34  WCX 34 
WCX C35  C35  C 0 1 Y N N -27.146 -0.294 16.954 -5.503 -2.015 -0.114 C35  WCX 35 
WCX C36  C36  C 0 1 N N N -28.536 -0.997 16.911 -4.419 -2.945 0.368  C36  WCX 36 
WCX F39  F39  F 0 1 N N N -29.113 -0.909 15.658 -3.529 -3.206 -0.679 F39  WCX 37 
WCX F38  F38  F 0 1 N N N -28.399 -2.304 17.272 -3.729 -2.348 1.429  F38  WCX 38 
WCX F37  F37  F 0 1 N N N -29.335 -0.383 17.809 -4.993 -4.145 0.802  F37  WCX 39 
WCX H011 H011 H 0 0 N N N -26.963 -0.164 13.760 -2.040 -0.515 -1.952 H011 WCX 40 
WCX H012 H012 H 0 0 N N N -26.119 -1.456 12.843 -3.132 -1.920 -1.950 H012 WCX 41 
WCX H013 H013 H 0 0 N N N -27.807 -1.708 13.401 -3.611 -0.422 -2.783 H013 WCX 42 
WCX H02  H02  H 0 1 N N N -27.052 -2.546 15.390 -3.204 -0.733 0.226  H02  WCX 43 
WCX H05  H05  H 0 1 N N N -26.284 -3.263 17.059 -1.520 -0.220 0.103  H05  WCX 44 
WCX H24  H24  H 0 1 N N N -22.977 -5.936 18.355 0.701  3.238  1.291  H24  WCX 45 
WCX H08  H08  H 0 1 N N N -24.934 -7.069 19.181 -0.139 -0.908 2.317  H08  WCX 46 
WCX H11  H11  H 0 1 N N N -27.480 -4.566 22.930 4.772  -1.168 1.483  H11  WCX 47 
WCX H21  H21  H 0 1 N N N -27.126 -0.757 20.744 4.622  2.356  -0.928 H21  WCX 48 
WCX H14  H14  H 0 1 N N N -29.387 -3.721 22.932 6.445  -0.653 1.742  H14  WCX 49 
WCX H151 H151 H 0 0 N N N -30.910 -1.914 22.807 8.429  0.826  1.402  H151 WCX 50 
WCX H152 H152 H 0 0 N N N -31.055 -2.737 24.414 8.885  -0.894 1.465  H152 WCX 51 
WCX H201 H201 H 0 0 N N N -28.907 -3.635 25.545 7.291  -2.635 0.541  H201 WCX 52 
WCX H202 H202 H 0 0 N N N -27.351 -3.512 24.662 5.739  -2.113 -0.159 H202 WCX 53 
WCX H161 H161 H 0 0 N N N -29.700 -0.072 23.782 8.462  0.751  -1.071 H161 WCX 54 
WCX H162 H162 H 0 0 N N N -31.174 -0.398 24.829 10.034 0.248  -0.406 H162 WCX 55 
WCX H181 H181 H 0 0 N N N -29.023 0.185  27.518 10.632 -1.067 -2.310 H181 WCX 56 
WCX H182 H182 H 0 0 N N N -28.138 0.852  26.104 9.474  -2.241 -2.980 H182 WCX 57 
WCX H183 H183 H 0 0 N N N -29.908 1.112  26.260 9.152  -0.496 -3.116 H183 WCX 58 
WCX H191 H191 H 0 0 N N N -27.421 -1.035 24.810 6.946  -0.906 -1.951 H191 WCX 59 
WCX H192 H192 H 0 0 N N N -27.603 -1.765 26.470 7.404  -2.625 -1.932 H192 WCX 60 
WCX H22  H22  H 0 1 N N N -25.875 -1.968 18.876 2.201  2.536  -0.554 H22  WCX 61 
WCX H25  H25  H 0 1 N N N -21.718 -5.439 16.167 -1.184 4.674  0.702  H25  WCX 62 
WCX H281 H281 H 0 0 N N N -22.254 -2.876 12.299 -2.659 5.638  0.207  H281 WCX 63 
WCX H282 H282 H 0 0 N N N -23.826 -2.413 13.013 -4.222 5.819  -0.383 H282 WCX 64 
WCX H31  H31  H 0 1 N N N -23.959 -0.359 15.366 -5.911 1.068  -1.419 H31  WCX 65 
WCX H32  H32  H 0 1 N N N -23.559 1.509  17.038 -8.267 0.353  -1.351 H32  WCX 66 
WCX H33  H33  H 0 1 N N N -25.410 2.203  18.662 -8.852 -1.877 -0.488 H33  WCX 67 
WCX H34  H34  H 0 1 N N N -27.709 1.047  18.584 -7.082 -3.393 0.307  H34  WCX 68 
# 
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 
WCX C01 C02  SING N N 1  
WCX C02 O03  SING N N 2  
WCX C02 C30  SING N N 3  
WCX O03 C04  SING N N 4  
WCX C04 C05  SING Y N 5  
WCX C04 C26  DOUB Y N 6  
WCX C05 C06  DOUB Y N 7  
WCX C06 N07  SING Y N 8  
WCX C06 C24  SING Y N 9  
WCX N07 C08  SING Y N 10 
WCX N07 C23  SING Y N 11 
WCX C08 N09  DOUB Y N 12 
WCX N09 C10  SING Y N 13 
WCX C10 C11  SING Y N 14 
WCX C10 C23  DOUB Y N 15 
WCX C11 C12  DOUB Y N 16 
WCX C12 O13  SING N N 17 
WCX C12 C21  SING Y N 18 
WCX O13 C14  SING N N 19 
WCX C14 C15  SING N N 20 
WCX C14 C20  SING N N 21 
WCX C15 C16  SING N N 22 
WCX C16 N17  SING N N 23 
WCX N17 C18  SING N N 24 
WCX N17 C19  SING N N 25 
WCX C19 C20  SING N N 26 
WCX C21 C22  DOUB Y N 27 
WCX C22 C23  SING Y N 28 
WCX C24 C25  DOUB Y N 29 
WCX C25 C26  SING Y N 30 
WCX C26 C27  SING N N 31 
WCX C27 N28  SING N N 32 
WCX C27 O29  DOUB N N 33 
WCX C30 C31  DOUB Y N 34 
WCX C30 C35  SING Y N 35 
WCX C31 C32  SING Y N 36 
WCX C32 C33  DOUB Y N 37 
WCX C33 C34  SING Y N 38 
WCX C34 C35  DOUB Y N 39 
WCX C35 C36  SING N N 40 
WCX C36 F37  SING N N 41 
WCX C36 F38  SING N N 42 
WCX C36 F39  SING N N 43 
WCX C01 H011 SING N N 44 
WCX C01 H012 SING N N 45 
WCX C01 H013 SING N N 46 
WCX C02 H02  SING N N 47 
WCX C05 H05  SING N N 48 
WCX C24 H24  SING N N 49 
WCX C08 H08  SING N N 50 
WCX C11 H11  SING N N 51 
WCX C21 H21  SING N N 52 
WCX C14 H14  SING N N 53 
WCX C15 H151 SING N N 54 
WCX C15 H152 SING N N 55 
WCX C20 H201 SING N N 56 
WCX C20 H202 SING N N 57 
WCX C16 H161 SING N N 58 
WCX C16 H162 SING N N 59 
WCX C18 H181 SING N N 60 
WCX C18 H182 SING N N 61 
WCX C18 H183 SING N N 62 
WCX C19 H191 SING N N 63 
WCX C19 H192 SING N N 64 
WCX C22 H22  SING N N 65 
WCX C25 H25  SING N N 66 
WCX N28 H281 SING N N 67 
WCX N28 H282 SING N N 68 
WCX C31 H31  SING N N 69 
WCX C32 H32  SING N N 70 
WCX C33 H33  SING N N 71 
WCX C34 H34  SING N N 72 
# 
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 
WCX SMILES           ACDLabs              10.04 "FC(F)(F)c1ccccc1C(Oc2c(C(=O)N)ccc(c2)n4c5ccc(OC3CCN(C)CC3)cc5nc4)C"                                                                                                                                    
WCX SMILES_CANONICAL CACTVS               3.352 "C[C@@H](Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN(C)CC4)ccc23)c5ccccc5C(F)(F)F"                                                                                                                                 
WCX SMILES           CACTVS               3.352 "C[CH](Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN(C)CC4)ccc23)c5ccccc5C(F)(F)F"                                                                                                                                   
WCX SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@H](c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N)n3cnc4c3ccc(c4)OC5CCN(CC5)C"                                                                                                                                  
WCX SMILES           "OpenEye OEToolkits" 1.6.1 "CC(c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N)n3cnc4c3ccc(c4)OC5CCN(CC5)C"                                                                                                                                      
WCX InChI            InChI                1.03  "InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)/t18-/m1/s1" 
WCX InChIKey         InChI                1.03  FASALJZFFLCNKM-GOSISDBHSA-N                                                                                                                                                                             
# 
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 
WCX "SYSTEMATIC NAME" ACDLabs              10.04 "4-{5-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-2-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}benzamide" 
WCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WCX "Create component"     2010-08-05 EBI  
WCX "Modify aromatic_flag" 2011-06-04 RCSB 
WCX "Modify descriptor"    2011-06-04 RCSB 
# 
