data_PF6 # _chem_comp.id PF6 _chem_comp.name "2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-09 _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 392.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PF6 _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 3HQY _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 PF6 C7 C7 C 0 1 Y N N 12.589 16.942 43.243 -2.035 1.105 1.331 C7 PF6 1 PF6 C6 C6 C 0 1 Y N N 15.461 15.358 46.130 -6.163 1.564 -0.043 C6 PF6 2 PF6 C13 C13 C 0 1 Y N N 12.196 18.664 47.197 -3.427 -1.938 0.337 C13 PF6 3 PF6 C20 C20 C 0 1 N N N 11.410 17.108 38.634 2.349 0.601 -0.492 C20 PF6 4 PF6 C21 C21 C 0 1 Y N N 10.260 17.571 37.752 3.761 0.274 -0.081 C21 PF6 5 PF6 C8 C8 C 0 1 Y N N 14.086 15.891 41.709 -1.615 1.411 -1.025 C8 PF6 6 PF6 C16 C16 C 0 1 Y N N 10.984 18.668 47.850 -3.263 -3.097 -0.398 C16 PF6 7 PF6 C26 C26 C 0 1 Y N N 8.179 18.286 36.131 6.314 -0.319 0.668 C26 PF6 8 PF6 C29 C29 C 0 1 Y N N 6.584 16.210 35.155 8.256 -0.351 -1.308 C29 PF6 9 PF6 C30 C30 C 0 1 Y N N 6.319 17.538 34.832 8.593 -0.626 0.016 C30 PF6 10 PF6 C28 C28 C 0 1 Y N N 7.097 18.558 35.296 7.646 -0.618 0.994 C28 PF6 11 PF6 C25 C25 C 0 1 Y N N 9.006 19.308 36.664 5.305 -0.296 1.650 C25 PF6 12 PF6 C23 C23 C 0 1 Y N N 10.060 18.932 37.470 4.031 0.003 1.259 C23 PF6 13 PF6 C24 C24 C 0 1 Y N N 8.440 16.929 36.471 5.968 -0.039 -0.678 C24 PF6 14 PF6 C27 C27 C 0 1 Y N N 7.627 15.902 35.962 6.973 -0.062 -1.660 C27 PF6 15 PF6 N22 N22 N 0 1 Y N N 9.478 16.642 37.254 4.701 0.247 -0.994 N22 PF6 16 PF6 O18 O18 O 0 1 N N N 11.236 17.577 39.972 1.498 0.568 0.656 O18 PF6 17 PF6 C15 C15 C 0 1 Y N N 12.125 17.071 40.892 0.182 0.843 0.457 C15 PF6 18 PF6 C12 C12 C 0 1 Y N N 13.292 16.332 40.646 -0.279 1.137 -0.819 C12 PF6 19 PF6 C11 C11 C 0 1 Y N N 11.820 17.363 42.200 -0.698 0.827 1.530 C11 PF6 20 PF6 C3 C3 C 0 1 Y N N 13.735 16.211 43.021 -2.501 1.396 0.051 C3 PF6 21 PF6 C1 C1 C 0 1 Y N N 14.515 15.725 44.166 -3.940 1.689 -0.167 C1 PF6 22 PF6 C2 C2 C 0 1 Y N N 14.653 16.249 45.426 -5.023 0.992 0.401 C2 PF6 23 PF6 N9 N9 N 0 1 Y N N 15.783 14.350 45.367 -5.826 2.581 -0.866 N9 PF6 24 PF6 N4 N4 N 0 1 Y N N 15.180 14.537 44.135 -4.428 2.645 -0.929 N4 PF6 25 PF6 C5 C5 C 0 1 N N N 14.101 17.550 46.007 -4.928 -0.184 1.339 C5 PF6 26 PF6 C10 C10 C 0 1 Y N N 12.779 17.475 46.742 -4.707 -1.444 0.544 C10 PF6 27 PF6 N19 N19 N 0 1 Y N N 10.368 17.524 48.105 -4.305 -3.728 -0.903 N19 PF6 28 PF6 C17 C17 C 0 1 Y N N 10.891 16.361 47.710 -5.535 -3.285 -0.731 C17 PF6 29 PF6 C14 C14 C 0 1 Y N N 12.109 16.290 47.024 -5.777 -2.138 0.002 C14 PF6 30 PF6 H7 H7 H 0 1 N N N 12.297 17.184 44.254 -2.720 1.092 2.166 H7 PF6 31 PF6 H6 H6 H 0 1 N N N 15.774 15.484 47.156 -7.168 1.260 0.211 H6 PF6 32 PF6 H13 H13 H 0 1 N N N 12.709 19.600 47.032 -2.570 -1.425 0.749 H13 PF6 33 PF6 H20 H20 H 0 1 N N N 11.440 16.008 38.639 2.321 1.597 -0.936 H20 PF6 34 PF6 H20A H20A H 0 0 N N N 12.351 17.514 38.234 2.003 -0.131 -1.222 H20A PF6 35 PF6 H8 H8 H 0 1 N N N 14.971 15.303 41.515 -1.974 1.637 -2.018 H8 PF6 36 PF6 H16 H16 H 0 1 N N N 10.536 19.603 48.154 -2.271 -3.489 -0.560 H16 PF6 37 PF6 H29 H29 H 0 1 N N N 5.957 15.424 34.761 9.024 -0.367 -2.066 H29 PF6 38 PF6 H30 H30 H 0 1 N N N 5.475 17.767 34.198 9.618 -0.852 0.269 H30 PF6 39 PF6 H28 H28 H 0 1 N N N 6.874 19.577 35.016 7.919 -0.833 2.017 H28 PF6 40 PF6 H25 H25 H 0 1 N N N 8.816 20.348 36.445 5.534 -0.505 2.685 H25 PF6 41 PF6 H23 H23 H 0 1 N N N 10.725 19.677 37.880 3.235 0.030 1.987 H23 PF6 42 PF6 H27 H27 H 0 1 N N N 7.833 14.872 36.213 6.729 0.150 -2.691 H27 PF6 43 PF6 H12 H12 H 0 1 N N N 13.578 16.103 39.630 0.408 1.148 -1.652 H12 PF6 44 PF6 H11 H11 H 0 1 N N N 10.937 17.949 42.409 -0.337 0.598 2.521 H11 PF6 45 PF6 H5 H5 H 0 1 N N N 14.847 17.923 46.725 -4.093 -0.035 2.024 H5 PF6 46 PF6 H5A H5A H 0 1 N N N 13.910 18.196 45.137 -5.853 -0.271 1.908 H5A PF6 47 PF6 H17 H17 H 0 1 N N N 10.358 15.447 47.926 -6.363 -3.829 -1.160 H17 PF6 48 PF6 H14 H14 H 0 1 N N N 12.518 15.338 46.721 -6.787 -1.783 0.143 H14 PF6 49 PF6 HN9 HN9 H 0 1 N N N 16.363 13.578 45.626 -6.444 3.165 -1.332 HN9 PF6 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 PF6 C11 C7 DOUB Y N 1 PF6 C3 C7 SING Y N 2 PF6 C7 H7 SING N N 3 PF6 N9 C6 SING Y N 4 PF6 C2 C6 DOUB Y N 5 PF6 C6 H6 SING N N 6 PF6 C10 C13 DOUB Y N 7 PF6 C13 C16 SING Y N 8 PF6 C13 H13 SING N N 9 PF6 C21 C20 SING N N 10 PF6 C20 O18 SING N N 11 PF6 C20 H20 SING N N 12 PF6 C20 H20A SING N N 13 PF6 N22 C21 DOUB Y N 14 PF6 C23 C21 SING Y N 15 PF6 C12 C8 SING Y N 16 PF6 C8 C3 DOUB Y N 17 PF6 C8 H8 SING N N 18 PF6 C16 N19 DOUB Y N 19 PF6 C16 H16 SING N N 20 PF6 C28 C26 DOUB Y N 21 PF6 C26 C24 SING Y N 22 PF6 C26 C25 SING Y N 23 PF6 C30 C29 DOUB Y N 24 PF6 C29 C27 SING Y N 25 PF6 C29 H29 SING N N 26 PF6 C30 C28 SING Y N 27 PF6 C30 H30 SING N N 28 PF6 C28 H28 SING N N 29 PF6 C25 C23 DOUB Y N 30 PF6 C25 H25 SING N N 31 PF6 C23 H23 SING N N 32 PF6 C27 C24 DOUB Y N 33 PF6 C24 N22 SING Y N 34 PF6 C27 H27 SING N N 35 PF6 O18 C15 SING N N 36 PF6 C12 C15 DOUB Y N 37 PF6 C15 C11 SING Y N 38 PF6 C12 H12 SING N N 39 PF6 C11 H11 SING N N 40 PF6 C3 C1 SING Y N 41 PF6 N4 C1 DOUB Y N 42 PF6 C1 C2 SING Y N 43 PF6 C2 C5 SING N N 44 PF6 N4 N9 SING Y N 45 PF6 C5 C10 SING N N 46 PF6 C5 H5 SING N N 47 PF6 C5 H5A SING N N 48 PF6 C10 C14 SING Y N 49 PF6 C17 N19 SING Y N 50 PF6 C14 C17 DOUB Y N 51 PF6 C17 H17 SING N N 52 PF6 C14 H14 SING N N 53 PF6 N9 HN9 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 PF6 SMILES ACDLabs 10.04 "n1c5c(ccc1COc4ccc(c2nncc2Cc3ccncc3)cc4)cccc5" PF6 SMILES_CANONICAL CACTVS 3.341 "C(Oc1ccc(cc1)c2n[nH]cc2Cc3ccncc3)c4ccc5ccccc5n4" PF6 SMILES CACTVS 3.341 "C(Oc1ccc(cc1)c2n[nH]cc2Cc3ccncc3)c4ccc5ccccc5n4" PF6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)Cc5ccncc5" PF6 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)Cc5ccncc5" PF6 InChI InChI 1.03 "InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)" PF6 InChIKey InChI 1.03 RQDDHVVAAJVVKM-UHFFFAOYSA-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 PF6 "SYSTEMATIC NAME" ACDLabs 10.04 "2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline" PF6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy]methyl]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PF6 "Create component" 2009-06-09 RCSB PF6 "Modify aromatic_flag" 2011-06-04 RCSB PF6 "Modify descriptor" 2011-06-04 RCSB #