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 2011-06-04 _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 Y 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 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" BLZ InChI InChI 1.03 "InChI=1S/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" BLZ InChIKey InChI 1.03 UHCHLTQBLNUYRT-GFCCVEGCSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BLZ "Create component" 2006-08-23 RCSB BLZ "Modify aromatic_flag" 2011-06-04 RCSB BLZ "Modify descriptor" 2011-06-04 RCSB #