data_5PZ # _chem_comp.id 5PZ _chem_comp.name "(1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-06 _chem_comp.pdbx_modified_date 2016-03-04 _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 426.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PZ _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 5EJW _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 5PZ C10 C1 C 0 1 N N N 16.733 25.355 -4.549 -1.542 0.346 0.438 C10 5PZ 1 5PZ N12 N1 N 0 1 N N N 15.845 25.200 -5.581 -0.703 -0.635 -0.028 N12 5PZ 2 5PZ C13 C2 C 0 1 N N N 15.273 23.895 -5.996 0.699 -0.455 -0.413 C13 5PZ 3 5PZ C17 C3 C 0 1 Y N N 17.444 24.809 -8.607 3.803 -1.595 0.052 C17 5PZ 4 5PZ C21 C4 C 0 1 Y N N 19.648 23.911 -7.130 4.923 0.934 0.049 C21 5PZ 5 5PZ C24 C5 C 0 1 Y N N 15.642 26.454 -6.251 -1.416 -1.832 -0.070 C24 5PZ 6 5PZ C26 C6 C 0 1 Y N N 14.790 28.097 -7.757 -2.007 -4.133 -0.386 C26 5PZ 7 5PZ C28 C7 C 0 1 Y N N 16.303 28.724 -6.042 -3.643 -2.589 0.443 C28 5PZ 8 5PZ C01 C8 C 0 1 N N N 20.425 26.400 -4.932 -6.286 2.121 1.703 C01 5PZ 9 5PZ C02 C9 C 0 1 Y N N 20.155 27.816 -4.559 -5.895 1.776 0.289 C02 5PZ 10 5PZ C03 C10 C 0 1 Y N N 21.152 28.723 -4.914 -6.654 2.239 -0.770 C03 5PZ 11 5PZ C04 C11 C 0 1 Y N N 20.988 30.094 -4.625 -6.295 1.923 -2.067 C04 5PZ 12 5PZ C05 C12 C 0 1 Y N N 19.829 30.549 -3.941 -5.177 1.144 -2.305 C05 5PZ 13 5PZ C06 C13 C 0 1 Y N N 18.831 29.617 -3.594 -4.419 0.681 -1.246 C06 5PZ 14 5PZ C07 C14 C 0 1 Y N N 18.994 28.263 -3.946 -4.775 1.002 0.051 C07 5PZ 15 5PZ C08 C15 C 0 1 N N N 17.886 27.358 -3.520 -3.944 0.504 1.205 C08 5PZ 16 5PZ N09 N2 N 0 1 N N N 17.053 26.722 -4.532 -2.771 -0.208 0.692 N09 5PZ 17 5PZ N11 N3 N 0 1 N N N 17.122 24.387 -3.762 -1.221 1.600 0.617 N11 5PZ 18 5PZ C14 C16 C 0 1 N N R 15.933 23.320 -7.213 1.596 -0.684 0.805 C14 5PZ 19 5PZ O15 O1 O 0 1 N N N 16.024 21.975 -7.096 1.259 0.255 1.828 O15 5PZ 20 5PZ C16 C17 C 0 1 Y N N 17.286 23.885 -7.578 3.038 -0.499 0.408 C16 5PZ 21 5PZ C18 C18 C 0 1 Y N N 18.739 25.297 -8.902 5.127 -1.427 -0.306 C18 5PZ 22 5PZ C19 C19 C 0 1 Y N N 19.849 24.850 -8.156 5.688 -0.163 -0.308 C19 5PZ 23 5PZ CL1 CL1 CL 0 0 N N N 21.437 25.462 -8.509 7.352 0.048 -0.758 CL20 5PZ 24 5PZ CL2 CL2 CL 0 0 N N N 20.971 23.276 -6.210 5.624 2.523 0.039 CL22 5PZ 25 5PZ C23 C20 C 0 1 Y N N 18.372 23.419 -6.833 3.596 0.766 0.401 C23 5PZ 26 5PZ C25 C21 C 0 1 Y N N 14.847 26.802 -7.324 -1.070 -3.121 -0.452 C25 5PZ 27 5PZ C27 C22 C 0 1 Y N N 15.501 29.077 -7.094 -3.290 -3.868 0.060 C27 5PZ 28 5PZ C29 C23 C 0 1 Y N N 16.364 27.375 -5.630 -2.709 -1.565 0.380 C29 5PZ 29 5PZ H1 H1 H 0 1 N N N 14.203 24.035 -6.212 0.956 -1.171 -1.194 H1 5PZ 30 5PZ H2 H2 H 0 1 N N N 15.389 23.183 -5.166 0.845 0.558 -0.787 H2 5PZ 31 5PZ H3 H3 H 0 1 N N N 16.589 25.149 -9.173 3.366 -2.582 0.057 H3 5PZ 32 5PZ H4 H4 H 0 1 N N N 14.189 28.353 -8.617 -1.738 -5.136 -0.684 H4 5PZ 33 5PZ H5 H5 H 0 1 N N N 16.887 29.474 -5.529 -4.646 -2.386 0.791 H5 5PZ 34 5PZ H6 H6 H 0 1 N N N 20.941 25.894 -4.103 -5.723 2.994 2.033 H6 5PZ 35 5PZ H7 H7 H 0 1 N N N 19.474 25.888 -5.139 -7.353 2.341 1.742 H7 5PZ 36 5PZ H8 H8 H 0 1 N N N 21.059 26.372 -5.830 -6.065 1.278 2.357 H8 5PZ 37 5PZ H9 H9 H 0 1 N N N 22.047 28.377 -5.409 -7.527 2.847 -0.585 H9 5PZ 38 5PZ H10 H10 H 0 1 N N N 21.747 30.801 -4.925 -6.888 2.283 -2.895 H10 5PZ 39 5PZ H11 H11 H 0 1 N N N 19.715 31.593 -3.691 -4.898 0.896 -3.318 H11 5PZ 40 5PZ H12 H12 H 0 1 N N N 17.948 29.938 -3.062 -3.546 0.073 -1.432 H12 5PZ 41 5PZ H13 H13 H 0 1 N N N 17.216 27.951 -2.880 -3.620 1.349 1.812 H13 5PZ 42 5PZ H14 H14 H 0 1 N N N 18.341 26.551 -2.927 -4.541 -0.174 1.816 H14 5PZ 43 5PZ H15 H15 H 0 1 N N N 17.744 24.711 -3.049 -1.880 2.226 0.955 H15 5PZ 44 5PZ H17 H17 H 0 1 N N N 15.268 23.545 -8.060 1.449 -1.697 1.179 H17 5PZ 45 5PZ H18 H18 H 0 1 N N N 15.174 21.618 -6.867 1.366 1.179 1.564 H18 5PZ 46 5PZ H19 H19 H 0 1 N N N 18.877 26.012 -9.699 5.723 -2.283 -0.584 H19 5PZ 47 5PZ H20 H20 H 0 1 N N N 18.230 22.695 -6.045 2.998 1.621 0.680 H20 5PZ 48 5PZ H21 H21 H 0 1 N N N 14.264 26.044 -7.826 -0.070 -3.331 -0.801 H21 5PZ 49 5PZ H22 H22 H 0 1 N N N 15.426 30.110 -7.401 -4.018 -4.665 0.109 H22 5PZ 50 # 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 5PZ C18 C17 DOUB Y N 1 5PZ C18 C19 SING Y N 2 5PZ C17 C16 SING Y N 3 5PZ CL1 C19 SING N N 4 5PZ C19 C21 DOUB Y N 5 5PZ C26 C25 DOUB Y N 6 5PZ C26 C27 SING Y N 7 5PZ C16 C14 SING N N 8 5PZ C16 C23 DOUB Y N 9 5PZ C25 C24 SING Y N 10 5PZ C14 O15 SING N N 11 5PZ C14 C13 SING N N 12 5PZ C21 C23 SING Y N 13 5PZ C21 CL2 SING N N 14 5PZ C27 C28 DOUB Y N 15 5PZ C24 C29 DOUB Y N 16 5PZ C24 N12 SING N N 17 5PZ C28 C29 SING Y N 18 5PZ C13 N12 SING N N 19 5PZ C29 N09 SING N N 20 5PZ N12 C10 SING N N 21 5PZ C01 C02 SING N N 22 5PZ C03 C04 DOUB Y N 23 5PZ C03 C02 SING Y N 24 5PZ C04 C05 SING Y N 25 5PZ C02 C07 DOUB Y N 26 5PZ C10 N09 SING N N 27 5PZ C10 N11 DOUB N N 28 5PZ N09 C08 SING N N 29 5PZ C07 C06 SING Y N 30 5PZ C07 C08 SING N N 31 5PZ C05 C06 DOUB Y N 32 5PZ C13 H1 SING N N 33 5PZ C13 H2 SING N N 34 5PZ C17 H3 SING N N 35 5PZ C26 H4 SING N N 36 5PZ C28 H5 SING N N 37 5PZ C01 H6 SING N N 38 5PZ C01 H7 SING N N 39 5PZ C01 H8 SING N N 40 5PZ C03 H9 SING N N 41 5PZ C04 H10 SING N N 42 5PZ C05 H11 SING N N 43 5PZ C06 H12 SING N N 44 5PZ C08 H13 SING N N 45 5PZ C08 H14 SING N N 46 5PZ N11 H15 SING N N 47 5PZ C14 H17 SING N N 48 5PZ O15 H18 SING N N 49 5PZ C18 H19 SING N N 50 5PZ C23 H20 SING N N 51 5PZ C25 H21 SING N N 52 5PZ C27 H22 SING N N 53 # 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 5PZ InChI InChI 1.03 "InChI=1S/C23H21Cl2N3O/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16/h2-12,22,26,29H,13-14H2,1H3/b26-23-/t22-/m0/s1" 5PZ InChIKey InChI 1.03 BEKCHDAUQRKKOP-NFLAHJKKSA-N 5PZ SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1CN2C(=N)N(C[C@H](O)c3ccc(Cl)c(Cl)c3)c4ccccc24" 5PZ SMILES CACTVS 3.385 "Cc1ccccc1CN2C(=N)N(C[CH](O)c3ccc(Cl)c(Cl)c3)c4ccccc24" 5PZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C\1/N(c2ccccc2N1C[C@@H](c3ccc(c(c3)Cl)Cl)O)Cc4ccccc4C" 5PZ SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1CN2c3ccccc3N(C2=N)CC(c4ccc(c(c4)Cl)Cl)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 5PZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5PZ "Create component" 2015-11-06 RCSB 5PZ "Initial release" 2016-03-09 RCSB #