data_E8V # _chem_comp.id E8V _chem_comp.name "4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H10 F4 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2017-12-15 _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 350.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8V _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 6BU6 _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 E8V C4 C1 C 0 1 Y N N -28.352 1.880 2.650 -1.291 -1.035 -0.126 C4 E8V 1 E8V C14 C2 C 0 1 Y N N -30.585 -0.255 0.470 -3.866 1.671 0.308 C14 E8V 2 E8V C5 C3 C 0 1 Y N N -27.542 2.526 1.716 -0.099 -0.310 -0.035 C5 E8V 3 E8V C6 C4 C 0 1 Y N N -25.713 4.067 1.080 2.397 -0.281 -0.069 C6 E8V 4 E8V C11 C5 C 0 1 Y N N -23.601 4.526 0.051 3.819 1.532 -0.752 C11 E8V 5 E8V C7 C6 C 0 1 Y N N -29.381 0.888 2.215 -2.599 -0.346 -0.008 C7 E8V 6 E8V C8 C7 C 0 1 Y N N -26.335 4.788 0.072 3.399 -0.747 0.780 C8 E8V 7 E8V C9 C8 C 0 1 Y N N -25.589 5.386 -0.910 4.604 -0.075 0.860 C9 E8V 8 E8V C10 C9 C 0 1 Y N N -24.206 5.276 -0.944 4.816 1.065 0.096 C10 E8V 9 E8V C12 C10 C 0 1 Y N N -24.330 3.923 1.054 2.615 0.861 -0.839 C12 E8V 10 E8V C13 C11 C 0 1 Y N N -29.690 0.717 0.869 -2.647 1.031 0.199 C13 E8V 11 E8V N1 N1 N 0 1 Y N N -27.091 2.967 4.429 -0.078 -3.034 -0.445 N1 E8V 12 E8V N2 N2 N 0 1 N N N -25.377 4.436 3.987 2.264 -3.090 -0.490 N2 E8V 13 E8V C3 C12 C 0 1 Y N N -28.053 2.134 3.988 -1.235 -2.411 -0.333 C3 E8V 14 E8V C1 C13 C 0 1 Y N N -26.536 3.403 2.124 1.104 -1.001 -0.158 C1 E8V 15 E8V C2 C14 C 0 1 Y N N -26.329 3.607 3.513 1.074 -2.388 -0.366 C2 E8V 16 E8V C15 C15 C 0 1 Y N N -31.199 -1.092 1.378 -5.045 0.942 0.211 C15 E8V 17 E8V C16 C16 C 0 1 Y N N -30.859 -0.942 2.698 -5.001 -0.431 0.004 C16 E8V 18 E8V C17 C17 C 0 1 Y N N -29.954 0.004 3.128 -3.783 -1.075 -0.105 C17 E8V 19 E8V F1 F1 F 0 1 N N N -26.240 6.081 -1.890 5.575 -0.527 1.683 F1 E8V 20 E8V O1 O1 O 0 1 N N N -23.501 5.862 -1.940 6.003 1.725 0.176 O1 E8V 21 E8V F2 F2 F 0 1 N N N -22.247 4.372 0.042 4.031 2.638 -1.498 F2 E8V 22 E8V F3 F3 F 0 1 N N N -31.403 -1.795 3.602 -6.149 -1.137 -0.089 F3 E8V 23 E8V O2 O2 O 0 1 N N N -32.059 -2.055 0.970 -6.245 1.574 0.319 O2 E8V 24 E8V F4 F4 F 0 1 N N N -30.880 -0.404 -0.855 -3.913 3.005 0.515 F4 E8V 25 E8V H1 H1 H 0 1 N N N -27.696 2.345 0.662 -0.111 0.758 0.125 H1 E8V 26 E8V H2 H2 H 0 1 N N N -27.411 4.879 0.061 3.234 -1.634 1.375 H2 E8V 27 E8V H3 H3 H 0 1 N N N -23.830 3.342 1.815 1.840 1.224 -1.498 H3 E8V 28 E8V H4 H4 H 0 1 N N N -29.225 1.351 0.129 -1.731 1.598 0.275 H4 E8V 29 E8V H5 H5 H 0 1 N N N -25.400 4.434 4.987 3.112 -2.621 -0.433 H5 E8V 30 E8V H6 H6 H 0 1 N N N -24.479 4.126 3.674 2.249 -4.049 -0.634 H6 E8V 31 E8V H7 H7 H 0 1 N N N -28.642 1.620 4.733 -2.153 -2.976 -0.404 H7 E8V 32 E8V H8 H8 H 0 1 N N N -29.688 0.061 4.173 -3.749 -2.142 -0.266 H8 E8V 33 E8V H9 H9 H 0 1 N N N -22.575 5.692 -1.816 6.668 1.417 -0.454 H9 E8V 34 E8V H10 H10 H 0 1 N N N -32.383 -2.531 1.725 -6.601 1.888 -0.523 H10 E8V 35 # 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 E8V O1 C10 SING N N 1 E8V F1 C9 SING N N 2 E8V C10 C9 DOUB Y N 3 E8V C10 C11 SING Y N 4 E8V C9 C8 SING Y N 5 E8V F4 C14 SING N N 6 E8V F2 C11 SING N N 7 E8V C11 C12 DOUB Y N 8 E8V C8 C6 DOUB Y N 9 E8V C14 C13 DOUB Y N 10 E8V C14 C15 SING Y N 11 E8V C13 C7 SING Y N 12 E8V O2 C15 SING N N 13 E8V C12 C6 SING Y N 14 E8V C6 C1 SING N N 15 E8V C15 C16 DOUB Y N 16 E8V C5 C1 DOUB Y N 17 E8V C5 C4 SING Y N 18 E8V C1 C2 SING Y N 19 E8V C7 C4 SING N N 20 E8V C7 C17 DOUB Y N 21 E8V C4 C3 DOUB Y N 22 E8V C16 C17 SING Y N 23 E8V C16 F3 SING N N 24 E8V C2 N2 SING N N 25 E8V C2 N1 DOUB Y N 26 E8V C3 N1 SING Y N 27 E8V C5 H1 SING N N 28 E8V C8 H2 SING N N 29 E8V C12 H3 SING N N 30 E8V C13 H4 SING N N 31 E8V N2 H5 SING N N 32 E8V N2 H6 SING N N 33 E8V C3 H7 SING N N 34 E8V C17 H8 SING N N 35 E8V O1 H9 SING N N 36 E8V O2 H10 SING N N 37 # 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 E8V SMILES ACDLabs 12.01 "c1(cnc(N)c(c1)c2cc(c(c(c2)F)O)F)c3cc(c(c(c3)F)O)F" E8V InChI InChI 1.03 "InChI=1S/C17H10F4N2O2/c18-11-2-7(3-12(19)15(11)24)9-1-10(17(22)23-6-9)8-4-13(20)16(25)14(21)5-8/h1-6,24-25H,(H2,22,23)" E8V InChIKey InChI 1.03 FFWVPGLOKRROCI-UHFFFAOYSA-N E8V SMILES_CANONICAL CACTVS 3.385 "Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3cc(F)c(O)c(F)c3" E8V SMILES CACTVS 3.385 "Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3cc(F)c(O)c(F)c3" E8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1F)O)F)c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F" E8V SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1F)O)F)c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F" # 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 E8V "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol)" E8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[6-azanyl-5-[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]pyridin-3-yl]-2,6-bis(fluoranyl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E8V "Create component" 2017-12-13 RCSB E8V "Initial release" 2017-12-20 RCSB #