data_PF8 # _chem_comp.id PF8 _chem_comp.name "2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 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 378.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PF8 _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 3HQZ _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 PF8 C7 C7 C 0 1 Y N N 12.491 18.459 43.185 -1.598 1.957 -0.309 C7 PF8 1 PF8 C6 C6 C 0 1 Y N N 14.133 16.754 47.167 -6.252 1.511 -0.046 C6 PF8 2 PF8 C13 C13 C 0 1 Y N N 11.153 16.224 42.114 -0.948 -0.479 0.852 C13 PF8 3 PF8 C20 C20 C 0 1 Y N N 9.642 18.558 38.222 3.696 0.241 0.015 C20 PF8 4 PF8 C8 C8 C 0 1 Y N N 11.741 16.176 43.392 -2.267 -0.083 0.792 C8 PF8 5 PF8 C16 C16 C 0 1 Y N N 11.226 17.410 41.374 0.049 0.342 0.343 C16 PF8 6 PF8 C19 C19 C 0 1 N N N 10.724 18.646 39.281 2.323 0.842 -0.139 C19 PF8 7 PF8 C26 C26 C 0 1 Y N N 7.562 15.946 36.766 7.088 1.136 -0.778 C26 PF8 8 PF8 C29 C29 C 0 1 Y N N 6.099 16.922 35.112 8.534 -0.634 -0.052 C29 PF8 9 PF8 C28 C28 C 0 1 Y N N 6.567 15.808 35.804 8.336 0.611 -0.646 C28 PF8 10 PF8 C23 C23 C 0 1 Y N N 8.111 17.210 37.014 5.975 0.417 -0.307 C23 PF8 11 PF8 N21 N21 N 0 1 Y N N 9.098 17.346 37.946 4.737 0.908 -0.422 N21 PF8 12 PF8 C27 C27 C 0 1 Y N N 6.649 18.186 35.357 7.481 -1.360 0.416 C27 PF8 13 PF8 C25 C25 C 0 1 Y N N 7.650 18.335 36.314 6.178 -0.849 0.298 C25 PF8 14 PF8 C24 C24 C 0 1 Y N N 8.202 19.597 36.587 5.064 -1.565 0.773 C24 PF8 15 PF8 C22 C22 C 0 1 Y N N 9.208 19.704 37.553 3.827 -1.005 0.624 C22 PF8 16 PF8 O18 O18 O 0 1 N N N 10.652 17.478 40.121 1.349 -0.052 0.403 O18 PF8 17 PF8 C12 C12 C 0 1 Y N N 11.898 18.518 41.917 -0.280 1.557 -0.241 C12 PF8 18 PF8 C3 C3 C 0 1 Y N N 12.411 17.288 43.934 -2.600 1.139 0.210 C3 PF8 19 PF8 C1 C1 C 0 1 Y N N 13.049 17.221 45.289 -4.018 1.569 0.145 C1 PF8 20 PF8 C2 C2 C 0 1 Y N N 13.836 16.259 45.909 -5.140 0.723 -0.048 C2 PF8 21 PF8 N9 N9 N 0 1 Y N N 13.546 17.976 47.284 -5.855 2.786 0.138 N9 PF8 22 PF8 N4 N4 N 0 1 Y N N 12.860 18.271 46.099 -4.460 2.802 0.260 N4 PF8 23 PF8 C5 C5 C 0 1 Y N N 14.275 14.953 45.335 -5.108 -0.749 -0.221 C5 PF8 24 PF8 C11 C11 C 0 1 Y N N 14.561 14.848 43.970 -4.245 -1.346 -1.145 C11 PF8 25 PF8 C15 C15 C 0 1 Y N N 14.962 13.620 43.452 -4.248 -2.719 -1.273 C15 PF8 26 PF8 N17 N17 N 0 1 Y N N 15.079 12.558 44.266 -5.049 -3.467 -0.538 N17 PF8 27 PF8 C14 C14 C 0 1 Y N N 14.809 12.622 45.591 -5.878 -2.944 0.346 C14 PF8 28 PF8 C10 C10 C 0 1 Y N N 14.396 13.833 46.156 -5.936 -1.580 0.541 C10 PF8 29 PF8 H7 H7 H 0 1 N N N 13.009 19.320 43.581 -1.853 2.905 -0.760 H7 PF8 30 PF8 H6 H6 H 0 1 N N N 14.725 16.258 47.922 -7.270 1.175 -0.174 H6 PF8 31 PF8 H13 H13 H 0 1 N N N 10.652 15.357 41.710 -0.689 -1.426 1.303 H13 PF8 32 PF8 H8 H8 H 0 1 N N N 11.676 15.265 43.969 -3.042 -0.722 1.188 H8 PF8 33 PF8 H19 H19 H 0 1 N N N 11.711 18.694 38.798 2.280 1.792 0.392 H19 PF8 34 PF8 H19A H19A H 0 0 N N N 10.577 19.551 39.889 2.116 1.007 -1.197 H19A PF8 35 PF8 H26 H26 H 0 1 N N N 7.909 15.085 37.318 6.952 2.102 -1.241 H26 PF8 36 PF8 H29 H29 H 0 1 N N N 5.309 16.811 34.384 9.535 -1.028 0.040 H29 PF8 37 PF8 H28 H28 H 0 1 N N N 6.155 14.832 35.593 9.187 1.167 -1.010 H28 PF8 38 PF8 H27 H27 H 0 1 N N N 6.297 19.045 34.804 7.647 -2.323 0.875 H27 PF8 39 PF8 H24 H24 H 0 1 N N N 7.855 20.473 36.059 5.184 -2.530 1.243 H24 PF8 40 PF8 H22 H22 H 0 1 N N N 9.645 20.665 37.779 2.951 -1.528 0.979 H22 PF8 41 PF8 H12 H12 H 0 1 N N N 11.959 19.433 41.346 0.497 2.190 -0.644 H12 PF8 42 PF8 H11 H11 H 0 1 N N N 14.472 15.710 43.325 -3.587 -0.741 -1.750 H11 PF8 43 PF8 H15 H15 H 0 1 N N N 15.178 13.521 42.399 -3.585 -3.189 -1.985 H15 PF8 44 PF8 H14 H14 H 0 1 N N N 14.912 11.742 46.209 -6.517 -3.593 0.926 H14 PF8 45 PF8 H10 H10 H 0 1 N N N 14.175 13.899 47.211 -6.614 -1.159 1.269 H10 PF8 46 PF8 HN9 HN9 H 0 1 N N N 13.596 18.569 48.088 -6.436 3.561 0.178 HN9 PF8 47 # 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 PF8 C12 C7 DOUB Y N 1 PF8 C7 C3 SING Y N 2 PF8 C7 H7 SING N N 3 PF8 C2 C6 DOUB Y N 4 PF8 C6 N9 SING Y N 5 PF8 C6 H6 SING N N 6 PF8 C16 C13 DOUB Y N 7 PF8 C13 C8 SING Y N 8 PF8 C13 H13 SING N N 9 PF8 C22 C20 DOUB Y N 10 PF8 N21 C20 SING Y N 11 PF8 C20 C19 SING N N 12 PF8 C8 C3 DOUB Y N 13 PF8 C8 H8 SING N N 14 PF8 O18 C16 SING N N 15 PF8 C16 C12 SING Y N 16 PF8 C19 O18 SING N N 17 PF8 C19 H19 SING N N 18 PF8 C19 H19A SING N N 19 PF8 C28 C26 DOUB Y N 20 PF8 C26 C23 SING Y N 21 PF8 C26 H26 SING N N 22 PF8 C29 C27 DOUB Y N 23 PF8 C29 C28 SING Y N 24 PF8 C29 H29 SING N N 25 PF8 C28 H28 SING N N 26 PF8 C25 C23 SING Y N 27 PF8 C23 N21 DOUB Y N 28 PF8 C27 C25 SING Y N 29 PF8 C27 H27 SING N N 30 PF8 C25 C24 DOUB Y N 31 PF8 C24 C22 SING Y N 32 PF8 C24 H24 SING N N 33 PF8 C22 H22 SING N N 34 PF8 C12 H12 SING N N 35 PF8 C3 C1 SING Y N 36 PF8 C1 C2 SING Y N 37 PF8 C1 N4 DOUB Y N 38 PF8 C5 C2 SING Y N 39 PF8 N4 N9 SING Y N 40 PF8 C11 C5 DOUB Y N 41 PF8 C5 C10 SING Y N 42 PF8 C15 C11 SING Y N 43 PF8 C11 H11 SING N N 44 PF8 C15 N17 DOUB Y N 45 PF8 C15 H15 SING N N 46 PF8 N17 C14 SING Y N 47 PF8 C14 C10 DOUB Y N 48 PF8 C14 H14 SING N N 49 PF8 C10 H10 SING N N 50 PF8 N9 HN9 SING N N 51 # 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 PF8 SMILES ACDLabs 10.04 "n5ccc(c1c(nnc1)c4ccc(OCc2nc3c(cc2)cccc3)cc4)cc5" PF8 SMILES_CANONICAL CACTVS 3.341 "C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4" PF8 SMILES CACTVS 3.341 "C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4" PF8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5" PF8 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5" PF8 InChI InChI 1.03 "InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)" PF8 InChIKey InChI 1.03 VRWJZGHUCOFGPZ-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 PF8 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline" PF8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-(4-pyridin-4-yl-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 PF8 "Create component" 2009-06-09 RCSB PF8 "Modify aromatic_flag" 2011-06-04 RCSB PF8 "Modify descriptor" 2011-06-04 RCSB #