data_FNZ # _chem_comp.id FNZ _chem_comp.name "4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRIAZOL-1-YL)PROPYL]BENZONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-19 _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 322.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FNZ _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 2C1P _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 FNZ C1 C1 C 0 1 N N S 53.960 43.182 66.378 -0.833 -0.721 -0.900 C1 FNZ 1 FNZ C2 C2 C 0 1 N N R 53.635 42.348 65.127 0.430 0.049 -0.508 C2 FNZ 2 FNZ C3 C3 C 0 1 N N N 54.724 42.505 64.062 1.665 -0.745 -0.936 C3 FNZ 3 FNZ C4 C4 C 0 1 Y N N 54.298 41.852 62.771 2.906 -0.048 -0.442 C4 FNZ 4 FNZ C5 C5 C 0 1 Y N N 53.576 42.569 61.807 3.424 -0.358 0.802 C5 FNZ 5 FNZ C6 C6 C 0 1 Y N N 53.139 41.959 60.613 4.562 0.281 1.256 C6 FNZ 6 FNZ C7 C7 C 0 1 Y N N 53.450 40.626 60.391 5.185 1.231 0.464 C7 FNZ 7 FNZ C8 C8 C 0 1 Y N N 54.182 39.890 61.319 4.666 1.540 -0.782 C8 FNZ 8 FNZ C9 C9 C 0 1 Y N N 54.596 40.511 62.512 3.530 0.896 -1.236 C9 FNZ 9 FNZ C10 C10 C 0 1 Y N N 55.316 42.855 67.009 -2.050 0.062 -0.478 C10 FNZ 10 FNZ C11 C11 C 0 1 Y N N 55.722 41.531 67.264 -2.973 0.463 -1.427 C11 FNZ 11 FNZ C12 C12 C 0 1 Y N N 56.998 41.233 67.797 -4.089 1.180 -1.048 C12 FNZ 12 FNZ C13 C13 C 0 1 Y N N 57.878 42.302 68.071 -4.286 1.500 0.297 C13 FNZ 13 FNZ C14 C14 C 0 1 Y N N 57.484 43.635 67.856 -3.351 1.091 1.249 C14 FNZ 14 FNZ C15 C15 C 0 1 Y N N 56.205 43.885 67.331 -2.242 0.371 0.857 C15 FNZ 15 FNZ C16 C16 C 0 1 N N N 59.203 42.037 68.576 -5.442 2.244 0.697 C16 FNZ 16 FNZ C17 C17 C 0 1 Y N N 50.889 43.099 68.036 -1.130 -4.146 0.164 C17 FNZ 17 FNZ C18 C18 C 0 1 Y N N 52.804 42.592 68.619 -0.380 -2.300 1.001 C18 FNZ 18 FNZ O2 O2 O 0 1 N N N 53.511 40.966 65.484 0.433 1.322 -1.158 O2 FNZ 19 FNZ F7 F7 F 0 1 N N N 53.030 40.021 59.236 6.298 1.856 0.907 F7 FNZ 20 FNZ N1 N1 N 0 1 N N N 60.253 41.833 68.972 -6.359 2.834 1.015 N1 FNZ 21 FNZ N2 N2 N 0 1 Y N N 52.837 43.032 67.334 -0.836 -2.025 -0.233 N2 FNZ 22 FNZ N3 N3 N 0 1 Y N N 51.576 43.362 66.952 -1.323 -3.235 -0.754 N3 FNZ 23 FNZ N4 N4 N 0 1 Y N N 51.580 42.654 69.070 -0.562 -3.576 1.227 N4 FNZ 24 FNZ H1 H1 H 0 1 N N N 54.062 44.235 66.078 -0.850 -0.865 -1.980 H1 FNZ 25 FNZ H2 H2 H 0 1 N N N 52.684 42.712 64.710 0.447 0.193 0.573 H2 FNZ 26 FNZ H3C1 1H3C H 0 0 N N N 55.645 42.021 64.420 1.617 -1.748 -0.510 H3C1 FNZ 27 FNZ H3C2 2H3C H 0 0 N N N 54.902 43.576 63.883 1.694 -0.813 -2.023 H3C2 FNZ 28 FNZ H5 H5 H 0 1 N N N 53.350 43.610 61.982 2.938 -1.099 1.420 H5 FNZ 29 FNZ H6 H6 H 0 1 N N N 52.572 42.520 59.885 4.965 0.040 2.228 H6 FNZ 30 FNZ H8 H8 H 0 1 N N N 54.429 38.856 61.126 5.150 2.281 -1.401 H8 FNZ 31 FNZ H9 H9 H 0 1 N N N 55.154 39.941 63.240 3.126 1.136 -2.208 H9 FNZ 32 FNZ H11 H11 H 0 1 N N N 55.041 40.721 67.047 -2.820 0.215 -2.467 H11 FNZ 33 FNZ H12 H12 H 0 1 N N N 57.292 40.212 67.990 -4.809 1.494 -1.790 H12 FNZ 34 FNZ H14 H14 H 0 1 N N N 58.152 44.451 68.090 -3.497 1.335 2.291 H14 FNZ 35 FNZ H15 H15 H 0 1 N N N 55.898 44.908 67.171 -1.517 0.054 1.593 H15 FNZ 36 FNZ H17 H17 H 0 1 N N N 49.819 43.238 68.082 -1.393 -5.190 0.078 H17 FNZ 37 FNZ H18 H18 H 0 1 N N N 53.658 42.245 69.181 0.061 -1.592 1.687 H18 FNZ 38 FNZ HA HA H 0 1 N N N 53.484 40.436 64.696 0.417 1.149 -2.110 HA FNZ 39 # 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 FNZ C1 C2 SING N N 1 FNZ C1 C10 SING N N 2 FNZ C1 N2 SING N N 3 FNZ C1 H1 SING N N 4 FNZ C2 C3 SING N N 5 FNZ C2 O2 SING N N 6 FNZ C2 H2 SING N N 7 FNZ C3 C4 SING N N 8 FNZ C3 H3C1 SING N N 9 FNZ C3 H3C2 SING N N 10 FNZ C4 C5 DOUB Y N 11 FNZ C4 C9 SING Y N 12 FNZ C5 C6 SING Y N 13 FNZ C5 H5 SING N N 14 FNZ C6 C7 DOUB Y N 15 FNZ C6 H6 SING N N 16 FNZ C7 C8 SING Y N 17 FNZ C7 F7 SING N N 18 FNZ C8 C9 DOUB Y N 19 FNZ C8 H8 SING N N 20 FNZ C9 H9 SING N N 21 FNZ C10 C11 DOUB Y N 22 FNZ C10 C15 SING Y N 23 FNZ C11 C12 SING Y N 24 FNZ C11 H11 SING N N 25 FNZ C12 C13 DOUB Y N 26 FNZ C12 H12 SING N N 27 FNZ C13 C14 SING Y N 28 FNZ C13 C16 SING N N 29 FNZ C14 C15 DOUB Y N 30 FNZ C14 H14 SING N N 31 FNZ C15 H15 SING N N 32 FNZ C16 N1 TRIP N N 33 FNZ C17 N3 DOUB Y N 34 FNZ C17 N4 SING Y N 35 FNZ C17 H17 SING N N 36 FNZ C18 N2 SING Y N 37 FNZ C18 N4 DOUB Y N 38 FNZ C18 H18 SING N N 39 FNZ O2 HA SING N N 40 FNZ N2 N3 SING Y N 41 # 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 FNZ SMILES ACDLabs 10.04 "Fc1ccc(cc1)CC(O)C(c2ccc(C#N)cc2)n3ncnc3" FNZ SMILES_CANONICAL CACTVS 3.341 "O[C@H](Cc1ccc(F)cc1)[C@@H](n2cncn2)c3ccc(cc3)C#N" FNZ SMILES CACTVS 3.341 "O[CH](Cc1ccc(F)cc1)[CH](n2cncn2)c3ccc(cc3)C#N" FNZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@H]([C@H](c2ccc(cc2)C#N)n3cncn3)O)F" FNZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(c2ccc(cc2)C#N)n3cncn3)O)F" FNZ InChI InChI 1.03 "InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1" FNZ InChIKey InChI 1.03 SLJZVZKQYSKYNV-MSOLQXFVSA-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 FNZ "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile" FNZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FNZ "Create component" 2005-09-19 EBI FNZ "Modify descriptor" 2011-06-04 RCSB #