data_PFZ # _chem_comp.id PFZ _chem_comp.name "1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DICHLOROPHENYL)OCTANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 341.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFZ _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 1PHB _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 PFZ C1 C1 C 0 1 N N R 46.659 45.006 15.038 -0.378 0.518 0.494 C1 PFZ 1 PFZ O2 O2 O 0 1 N N N 46.806 44.793 16.453 -1.003 1.789 0.677 O2 PFZ 2 PFZ C3 C3 C 0 1 Y N N 46.496 43.639 14.358 0.305 0.481 -0.847 C3 PFZ 3 PFZ C4 C4 C 0 1 N N N 45.413 45.920 14.875 0.656 0.295 1.599 C4 PFZ 4 PFZ C5 C5 C 0 1 N N N 47.950 45.729 14.556 -1.437 -0.584 0.558 C5 PFZ 5 PFZ C6 C6 C 0 1 N N N 44.334 45.686 15.956 -0.032 0.364 2.964 C6 PFZ 6 PFZ C7 C7 C 0 1 N N N 43.469 44.436 15.690 1.007 0.173 4.070 C7 PFZ 7 PFZ C8 C8 C 0 1 N N N 42.007 44.809 15.366 0.319 0.241 5.435 C8 PFZ 8 PFZ C9 C9 C 0 1 N N N 40.985 43.864 16.032 1.359 0.050 6.541 C9 PFZ 9 PFZ C10 C10 C 0 1 N N N 41.518 43.259 17.346 0.670 0.119 7.905 C10 PFZ 10 PFZ N11 N11 N 0 1 Y N N 47.903 45.998 13.072 -2.355 -0.445 -0.574 N11 PFZ 11 PFZ C12 C12 C 0 1 Y N N 47.583 42.751 14.362 0.254 1.585 -1.678 C12 PFZ 12 PFZ C13 C13 C 0 1 Y N N 47.496 41.496 13.764 0.881 1.552 -2.910 C13 PFZ 13 PFZ C14 C14 C 0 1 Y N N 46.313 41.100 13.145 1.558 0.415 -3.312 C14 PFZ 14 PFZ C15 C15 C 0 1 Y N N 45.221 41.968 13.129 1.609 -0.689 -2.481 C15 PFZ 15 PFZ C16 C16 C 0 1 Y N N 45.299 43.229 13.729 0.987 -0.653 -1.246 C16 PFZ 16 PFZ C17 C17 C 0 1 Y N N 46.905 46.728 12.458 -2.277 -1.108 -1.769 C17 PFZ 17 PFZ C18 C18 C 0 1 Y N N 47.174 46.790 11.124 -3.313 -0.684 -2.518 C18 PFZ 18 PFZ N19 N19 N 0 1 Y N N 48.304 46.158 10.919 -4.005 0.213 -1.800 N19 PFZ 19 PFZ C20 C20 C 0 1 Y N N 48.773 45.650 12.107 -3.440 0.357 -0.632 C20 PFZ 20 PFZ CL21 CL21 CL 0 0 N N N 43.885 44.203 13.665 1.051 -2.039 -0.202 CL21 PFZ 21 PFZ CL22 CL22 CL 0 0 N N N 46.204 39.562 12.404 2.345 0.374 -4.859 CL22 PFZ 22 PFZ HO2 HO2 H 0 1 N N N 46.906 45.638 16.873 -0.303 2.455 0.630 HO2 PFZ 23 PFZ H41 1H4 H 0 1 N N N 45.712 46.993 14.841 1.423 1.068 1.540 H41 PFZ 24 PFZ H42 2H4 H 0 1 N N N 44.978 45.816 13.853 1.117 -0.684 1.474 H42 PFZ 25 PFZ H51 1H5 H 0 1 N N N 48.137 46.662 15.136 -0.950 -1.558 0.513 H51 PFZ 26 PFZ H52 2H5 H 0 1 N N N 48.867 45.163 14.841 -1.994 -0.499 1.490 H52 PFZ 27 PFZ H61 1H6 H 0 1 N N N 44.792 45.642 16.971 -0.783 -0.422 3.032 H61 PFZ 28 PFZ H62 2H6 H 0 1 N N N 43.695 46.591 16.081 -0.511 1.336 3.080 H62 PFZ 29 PFZ H71 1H7 H 0 1 N N N 43.912 43.798 14.889 1.759 0.959 4.002 H71 PFZ 30 PFZ H72 2H7 H 0 1 N N N 43.525 43.715 16.538 1.487 -0.798 3.954 H72 PFZ 31 PFZ H81 1H8 H 0 1 N N N 41.798 45.871 15.630 -0.432 -0.544 5.503 H81 PFZ 32 PFZ H82 2H8 H 0 1 N N N 41.843 44.860 14.264 -0.160 1.213 5.551 H82 PFZ 33 PFZ H91 1H9 H 0 1 N N N 40.007 44.376 16.191 2.110 0.837 6.473 H91 PFZ 34 PFZ H92 2H9 H 0 1 N N N 40.654 43.066 15.326 1.838 -0.921 6.424 H92 PFZ 35 PFZ H101 1H10 H 0 0 N N N 40.779 42.576 17.827 1.411 -0.016 8.693 H101 PFZ 36 PFZ H102 2H10 H 0 0 N N N 42.495 42.746 17.186 0.190 1.091 8.022 H102 PFZ 37 PFZ H103 3H10 H 0 0 N N N 41.848 44.056 18.051 -0.080 -0.667 7.973 H103 PFZ 38 PFZ H12 H12 H 0 1 N N N 48.528 43.046 14.846 -0.274 2.473 -1.365 H12 PFZ 39 PFZ H13 H13 H 0 1 N N N 48.364 40.815 13.780 0.841 2.415 -3.559 H13 PFZ 40 PFZ H15 H15 H 0 1 N N N 44.285 41.653 12.636 2.138 -1.577 -2.794 H15 PFZ 41 PFZ H17 H17 H 0 1 N N N 46.033 47.187 12.953 -1.529 -1.831 -2.056 H17 PFZ 42 PFZ H18 H18 H 0 1 N N N 46.573 47.274 10.336 -3.547 -1.009 -3.521 H18 PFZ 43 PFZ H20 H20 H 0 1 N N N 49.693 45.061 12.260 -3.779 1.014 0.154 H20 PFZ 44 # 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 PFZ C1 O2 SING N N 1 PFZ C1 C3 SING N N 2 PFZ C1 C4 SING N N 3 PFZ C1 C5 SING N N 4 PFZ O2 HO2 SING N N 5 PFZ C3 C12 DOUB Y N 6 PFZ C3 C16 SING Y N 7 PFZ C4 C6 SING N N 8 PFZ C4 H41 SING N N 9 PFZ C4 H42 SING N N 10 PFZ C5 N11 SING N N 11 PFZ C5 H51 SING N N 12 PFZ C5 H52 SING N N 13 PFZ C6 C7 SING N N 14 PFZ C6 H61 SING N N 15 PFZ C6 H62 SING N N 16 PFZ C7 C8 SING N N 17 PFZ C7 H71 SING N N 18 PFZ C7 H72 SING N N 19 PFZ C8 C9 SING N N 20 PFZ C8 H81 SING N N 21 PFZ C8 H82 SING N N 22 PFZ C9 C10 SING N N 23 PFZ C9 H91 SING N N 24 PFZ C9 H92 SING N N 25 PFZ C10 H101 SING N N 26 PFZ C10 H102 SING N N 27 PFZ C10 H103 SING N N 28 PFZ N11 C17 SING Y N 29 PFZ N11 C20 SING Y N 30 PFZ C12 C13 SING Y N 31 PFZ C12 H12 SING N N 32 PFZ C13 C14 DOUB Y N 33 PFZ C13 H13 SING N N 34 PFZ C14 C15 SING Y N 35 PFZ C14 CL22 SING N N 36 PFZ C15 C16 DOUB Y N 37 PFZ C15 H15 SING N N 38 PFZ C16 CL21 SING N N 39 PFZ C17 C18 DOUB Y N 40 PFZ C17 H17 SING N N 41 PFZ C18 N19 SING Y N 42 PFZ C18 H18 SING N N 43 PFZ N19 C20 DOUB Y N 44 PFZ C20 H20 SING N N 45 # 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 PFZ SMILES ACDLabs 10.04 "Clc1ccc(c(Cl)c1)C(O)(CCCCCC)Cn2ccnc2" PFZ SMILES_CANONICAL CACTVS 3.341 "CCCCCC[C@](O)(Cn1ccnc1)c2ccc(Cl)cc2Cl" PFZ SMILES CACTVS 3.341 "CCCCCC[C](O)(Cn1ccnc1)c2ccc(Cl)cc2Cl" PFZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[C@](Cn1ccnc1)(c2ccc(cc2Cl)Cl)O" PFZ SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCC(Cn1ccnc1)(c2ccc(cc2Cl)Cl)O" PFZ InChI InChI 1.03 "InChI=1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1" PFZ InChIKey InChI 1.03 WJBNLGBHMWNHRZ-KRWDZBQOSA-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 PFZ "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol" PFZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(2,4-dichlorophenyl)-1-imidazol-1-yl-octan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PFZ "Create component" 1999-07-08 RCSB PFZ "Modify descriptor" 2011-06-04 RCSB #