data_BLZ
# 
_chem_comp.id                                    BLZ 
_chem_comp.name                                  5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 Cl N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        457.930 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BLZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2I40 
_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 
BLZ C1   C1   C  0 1 N N N -6.790  208.402 110.949 3.643  -5.551 16.391 C1   BLZ 1  
BLZ O2   O2   O  0 1 N N N -7.479  207.861 112.060 2.631  -4.549 16.461 O2   BLZ 2  
BLZ C3   C3   C  0 1 Y N N -8.754  207.478 111.664 1.642  -4.603 15.522 C3   BLZ 3  
BLZ C4   C4   C  0 1 Y N N -9.211  207.638 110.371 0.490  -5.350 15.797 C4   BLZ 4  
BLZ C5   C5   C  0 1 Y N N -10.503 207.212 110.112 -0.524 -5.400 14.826 C5   BLZ 5  
BLZ N6   N6   N  0 1 Y N N -11.202 207.251 108.935 -1.736 -6.051 14.846 N6   BLZ 6  
BLZ C7   C7   C  0 1 Y N N -12.376 206.733 109.216 -2.295 -5.768 13.690 C7   BLZ 7  
BLZ N8   N8   N  0 1 Y N N -12.469 206.349 110.524 -1.500 -4.964 12.922 N8   BLZ 8  
BLZ C9   C9   C  0 1 Y N N -13.580 205.799 111.140 -1.813 -4.499 11.662 C9   BLZ 9  
BLZ C10  C10  C  0 1 Y N N -13.670 204.810 112.095 -1.429 -3.335 11.058 C10  BLZ 10 
BLZ C11  C11  C  0 1 Y N N -15.017 204.601 112.503 -1.969 -3.226 9.744  C11  BLZ 11 
BLZ O12  O12  O  0 1 N N N -15.460 203.719 113.434 -1.765 -2.191 8.909  O12  BLZ 12 
BLZ C13  C13  C  0 1 N N R -14.703 203.669 114.662 -1.551 -0.898 9.492  C13  BLZ 13 
BLZ C14  C14  C  0 1 N N N -15.566 202.948 115.673 -2.126 0.160  8.561  C14  BLZ 14 
BLZ C15  C15  C  0 1 Y N N -14.285 204.993 115.262 -0.069 -0.719 9.722  C15  BLZ 15 
BLZ C16  C16  C  0 1 Y N N -15.074 206.116 115.092 0.802  -1.325 8.828  C16  BLZ 16 
BLZ C17  C17  C  0 1 Y N N -14.714 207.332 115.626 2.178  -1.182 9.008  C17  BLZ 17 
BLZ C18  C18  C  0 1 Y N N -13.550 207.438 116.351 2.667  -0.435 10.080 C18  BLZ 18 
BLZ C19  C19  C  0 1 Y N N -12.756 206.329 116.535 1.781  0.168  10.972 C19  BLZ 19 
BLZ C20  C20  C  0 1 Y N N -13.112 205.112 115.996 0.405  0.025  10.792 C20  BLZ 20 
BLZ CL2  CL2  CL 0 0 N N N -12.191 203.966 116.242 -0.661 0.788  11.915 CL2  BLZ 21 
BLZ C22  C22  C  0 1 Y N N -15.911 205.431 111.860 -2.741 -4.316 9.409  C22  BLZ 22 
BLZ S23  S23  S  0 1 Y N N -15.111 206.458 110.746 -2.813 -5.466 10.677 S23  BLZ 23 
BLZ C24  C24  C  0 1 N N N -17.327 205.541 111.997 -3.448 -4.584 8.198  C24  BLZ 24 
BLZ O25  O25  O  0 1 N N N -18.003 206.420 111.485 -4.135 -5.625 8.033  O25  BLZ 25 
BLZ N26  N26  N  0 1 N N N -17.847 204.560 112.792 -3.388 -3.640 7.160  N26  BLZ 26 
BLZ C27  C27  C  0 1 Y N N -11.273 206.659 111.119 -0.352 -4.711 13.629 C27  BLZ 27 
BLZ C28  C28  C  0 1 Y N N -10.829 206.495 112.416 0.787  -3.961 13.334 C28  BLZ 28 
BLZ C29  C29  C  0 1 Y N N -9.537  206.927 112.653 1.786  -3.922 14.312 C29  BLZ 29 
BLZ O30  O30  O  0 1 N N N -8.923  206.841 113.899 2.917  -3.198 14.066 O30  BLZ 30 
BLZ C31  C31  C  0 1 N N N -9.805  206.262 114.847 2.906  -1.829 14.463 C31  BLZ 31 
BLZ H11  1H1  H  0 1 N N N -7.492  208.542 110.114 3.932  -5.849 17.402 H11  BLZ 32 
BLZ H12  2H1  H  0 1 N N N -6.352  209.372 111.226 4.510  -5.157 15.855 H12  BLZ 33 
BLZ H13A 3H1  H  0 0 N N N -5.990  207.712 110.643 3.249  -6.418 15.857 H13A BLZ 34 
BLZ H4   H4   H  0 1 N N N -8.592  208.073 109.600 0.381  -5.878 16.740 H4   BLZ 35 
BLZ H7   H7   H  0 1 N N N -13.174 206.623 108.497 -3.265 -6.118 13.363 H7   BLZ 36 
BLZ H10  H10  H  0 1 N N N -12.825 204.262 112.485 -0.793 -2.591 11.522 H10  BLZ 37 
BLZ H13  H13  H  0 1 N N N -13.756 203.168 114.414 -2.102 -0.874 10.439 H13  BLZ 38 
BLZ H141 1H14 H  0 0 N N N -14.987 202.773 116.592 -2.512 -0.285 7.639  H141 BLZ 39 
BLZ H142 2H14 H  0 0 N N N -16.448 203.563 115.907 -1.377 0.914  8.294  H142 BLZ 40 
BLZ H143 3H14 H  0 0 N N N -15.891 201.984 115.256 -2.942 0.698  9.057  H143 BLZ 41 
BLZ H16  H16  H  0 1 N N N -15.992 206.037 114.528 0.432  -1.909 7.990  H16  BLZ 42 
BLZ H17  H17  H  0 1 N N N -15.342 208.198 115.477 2.869  -1.653 8.314  H17  BLZ 43 
BLZ H18  H18  H  0 1 N N N -13.260 208.388 116.774 3.739  -0.324 10.220 H18  BLZ 44 
BLZ H19  H19  H  0 1 N N N -11.844 206.414 117.108 2.178  0.747  11.802 H19  BLZ 45 
BLZ H261 1H26 H  0 0 N N N -18.838 204.646 112.890 -2.845 -2.795 7.299  H261 BLZ 46 
BLZ H262 2H26 H  0 0 N N N -17.302 203.842 113.224 -3.868 -3.773 6.275  H262 BLZ 47 
BLZ H28  H28  H  0 1 N N N -11.446 206.061 113.189 0.896  -3.431 12.393 H28  BLZ 48 
BLZ H311 1H31 H  0 0 N N N -9.274  206.112 115.799 1.958  -1.372 14.172 H311 BLZ 49 
BLZ H312 2H31 H  0 0 N N N -10.662 206.932 115.007 3.738  -1.304 13.986 H312 BLZ 50 
BLZ H313 3H31 H  0 0 N N N -10.163 205.292 114.470 3.017  -1.773 15.548 H313 BLZ 51 
# 
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 
BLZ C1  O2   SING N N 1  
BLZ C1  H11  SING N N 2  
BLZ C1  H12  SING N N 3  
BLZ C1  H13A SING N N 4  
BLZ O2  C3   SING N N 5  
BLZ C3  C4   SING Y N 6  
BLZ C3  C29  DOUB Y N 7  
BLZ C4  C5   DOUB Y N 8  
BLZ C4  H4   SING N N 9  
BLZ C5  N6   SING Y N 10 
BLZ C5  C27  SING Y N 11 
BLZ N6  C7   DOUB Y N 12 
BLZ C7  N8   SING Y N 13 
BLZ C7  H7   SING N N 14 
BLZ N8  C27  SING Y N 15 
BLZ N8  C9   SING N N 16 
BLZ C9  S23  SING Y N 17 
BLZ C9  C10  DOUB Y N 18 
BLZ C10 C11  SING Y N 19 
BLZ C10 H10  SING N N 20 
BLZ C11 C22  DOUB Y N 21 
BLZ C11 O12  SING N N 22 
BLZ O12 C13  SING N N 23 
BLZ C13 C15  SING N N 24 
BLZ C13 C14  SING N N 25 
BLZ C13 H13  SING N N 26 
BLZ C14 H141 SING N N 27 
BLZ C14 H142 SING N N 28 
BLZ C14 H143 SING N N 29 
BLZ C15 C16  DOUB Y N 30 
BLZ C15 C20  SING Y N 31 
BLZ C16 C17  SING Y N 32 
BLZ C16 H16  SING N N 33 
BLZ C17 C18  DOUB Y N 34 
BLZ C17 H17  SING N N 35 
BLZ C18 C19  SING Y N 36 
BLZ C18 H18  SING N N 37 
BLZ C19 C20  DOUB Y N 38 
BLZ C19 H19  SING N N 39 
BLZ C20 CL2  SING N N 40 
BLZ C22 S23  SING Y N 41 
BLZ C22 C24  SING N N 42 
BLZ C24 O25  DOUB N N 43 
BLZ C24 N26  SING N N 44 
BLZ N26 H261 SING N N 45 
BLZ N26 H262 SING N N 46 
BLZ C27 C28  DOUB Y N 47 
BLZ C28 C29  SING Y N 48 
BLZ C28 H28  SING N N 49 
BLZ C29 O30  SING N N 50 
BLZ O30 C31  SING N N 51 
BLZ C31 H311 SING N N 52 
BLZ C31 H312 SING N N 53 
BLZ C31 H313 SING N N 54 
# 
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 
BLZ SMILES           ACDLabs              10.04 Clc1ccccc1C(Oc4c(sc(n3cnc2cc(OC)c(OC)cc23)c4)C(=O)N)C                                                                                                             
BLZ InChI            InChI                1.02b InChI=1/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1/f/h24H2 
BLZ InChIKey         InChI                1.02b UHCHLTQBLNUYRT-FIXGVCBTDA                                                                                                                                         
BLZ SMILES_CANONICAL CACTVS               3.341 COc1cc2ncn(c3sc(C(N)=O)c(O[C@H](C)c4ccccc4Cl)c3)c2cc1OC                                                                                                           
BLZ SMILES           CACTVS               3.341 COc1cc2ncn(c3sc(C(N)=O)c(O[CH](C)c4ccccc4Cl)c3)c2cc1OC                                                                                                            
BLZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC                                                                                                           
BLZ SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC                                                                                                               
# 
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 
BLZ "SYSTEMATIC NAME" ACDLabs              10.04 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1H-benzimidazol-1-yl)thiophene-2-carboxamide 
BLZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide     
# 
