data_2NK # _chem_comp.id 2NK _chem_comp.name "2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 F2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-10 _chem_comp.pdbx_modified_date 2014-02-28 _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 381.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NK _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 4NUS _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 2NK C1 C1 C 0 1 Y N N -15.824 2.226 -26.869 4.360 -1.636 -0.267 C1 2NK 1 2NK N1 N1 N 0 1 Y N N -17.120 1.986 -27.089 4.656 -2.919 -0.229 N1 2NK 2 2NK C2 C2 C 0 1 Y N N -17.950 3.031 -27.068 3.732 -3.848 -0.065 C2 2NK 3 2NK C3 C3 C 0 1 Y N N -17.550 4.329 -26.805 2.401 -3.514 0.076 C3 2NK 4 2NK C4 C4 C 0 1 Y N N -16.199 4.574 -26.541 2.030 -2.168 0.044 C4 2NK 5 2NK C5 C5 C 0 1 Y N N -15.294 3.488 -26.608 3.044 -1.205 -0.133 C5 2NK 6 2NK C6 C6 C 0 1 Y N N -13.821 3.633 -26.425 2.715 0.240 -0.169 C6 2NK 7 2NK C7 C7 C 0 1 Y N N -15.833 5.952 -26.093 0.613 -1.764 0.192 C7 2NK 8 2NK C8 C8 C 0 1 Y N N -13.143 2.864 -25.472 3.419 1.137 0.633 C8 2NK 9 2NK C9 C9 C 0 1 Y N N -11.814 3.089 -25.213 3.110 2.482 0.598 C9 2NK 10 2NK C10 C10 C 0 1 Y N N -11.110 4.072 -25.880 2.099 2.942 -0.236 C10 2NK 11 2NK C11 C11 C 0 1 Y N N -11.781 4.803 -26.837 1.395 2.051 -1.036 C11 2NK 12 2NK C12 C12 C 0 1 Y N N -13.103 4.596 -27.138 1.704 0.705 -1.009 C12 2NK 13 2NK F1 F1 F 0 1 N N N -11.184 2.320 -24.291 3.792 3.352 1.375 F1 2NK 14 2NK C13 C13 C 0 1 Y N N -16.253 7.073 -26.805 0.261 -0.771 1.107 C13 2NK 15 2NK C14 C14 C 0 1 Y N N -15.856 8.348 -26.439 -1.058 -0.397 1.242 C14 2NK 16 2NK C15 C15 C 0 1 Y N N -15.025 8.549 -25.328 -2.038 -1.007 0.468 C15 2NK 17 2NK C16 C16 C 0 1 Y N N -14.619 7.427 -24.598 -1.690 -1.997 -0.445 C16 2NK 18 2NK C17 C17 C 0 1 Y N N -15.035 6.157 -24.966 -0.372 -2.371 -0.588 C17 2NK 19 2NK O1 O1 O 0 1 N N N -9.827 4.438 -25.701 1.797 4.268 -0.270 O1 2NK 20 2NK F2 F2 F 0 1 N N N -11.109 5.792 -27.466 0.411 2.501 -1.846 F2 2NK 21 2NK N2 N2 N 0 1 N N N -14.649 9.862 -24.921 -3.373 -0.627 0.607 N2 2NK 22 2NK C18 C18 C 0 1 N N N -15.358 10.959 -25.592 -3.534 0.818 0.388 C18 2NK 23 2NK C19 C19 C 0 1 N N N -14.741 12.303 -25.250 -4.995 1.207 0.627 C19 2NK 24 2NK N3 N3 N 0 1 N N N -14.718 12.513 -23.805 -5.859 0.440 -0.282 N3 2NK 25 2NK C20 C20 C 0 1 N N N -13.929 11.458 -23.172 -5.697 -1.004 -0.063 C20 2NK 26 2NK C21 C21 C 0 1 N N N -14.515 10.083 -23.475 -4.237 -1.394 -0.302 C21 2NK 27 2NK C22 C22 C 0 1 N N N -14.169 13.840 -23.482 -7.264 0.841 -0.135 C22 2NK 28 2NK H1 H1 H 0 1 N N N -15.143 1.388 -26.895 5.149 -0.910 -0.398 H1 2NK 29 2NK H2 H2 H 0 1 N N N -18.996 2.853 -27.268 4.024 -4.888 -0.041 H2 2NK 30 2NK H3 H3 H 0 1 N N N -18.267 5.137 -26.804 1.655 -4.284 0.209 H3 2NK 31 2NK H4 H4 H 0 1 N N N -13.670 2.088 -24.936 4.205 0.779 1.282 H4 2NK 32 2NK H5 H5 H 0 1 N N N -13.583 5.170 -27.917 1.157 0.012 -1.632 H5 2NK 33 2NK H6 H6 H 0 1 N N N -16.901 6.945 -27.659 1.022 -0.297 1.709 H6 2NK 34 2NK H7 H7 H 0 1 N N N -16.190 9.197 -27.016 -1.331 0.371 1.951 H7 2NK 35 2NK H8 H8 H 0 1 N N N -13.975 7.551 -23.740 -2.454 -2.470 -1.045 H8 2NK 36 2NK H9 H9 H 0 1 N N N -14.736 5.309 -24.369 -0.101 -3.137 -1.300 H9 2NK 37 2NK H10 H10 H 0 1 N N N -9.432 3.893 -25.030 2.298 4.769 -0.928 H10 2NK 38 2NK H11 H11 H 0 1 N N N -16.410 10.955 -25.271 -2.894 1.364 1.080 H11 2NK 39 2NK H12 H12 H 0 1 N N N -15.306 10.807 -26.680 -3.255 1.064 -0.637 H12 2NK 40 2NK H13 H13 H 0 1 N N N -13.711 12.335 -25.635 -5.266 0.987 1.659 H13 2NK 41 2NK H14 H14 H 0 1 N N N -15.333 13.101 -25.721 -5.123 2.273 0.436 H14 2NK 42 2NK H16 H16 H 0 1 N N N -12.898 11.502 -23.553 -5.976 -1.250 0.962 H16 2NK 43 2NK H17 H17 H 0 1 N N N -13.925 11.616 -22.083 -6.338 -1.550 -0.755 H17 2NK 44 2NK H18 H18 H 0 1 N N N -15.508 10.007 -23.008 -3.966 -1.173 -1.334 H18 2NK 45 2NK H19 H19 H 0 1 N N N -13.852 9.312 -23.055 -4.109 -2.459 -0.112 H19 2NK 46 2NK H20 H20 H 0 1 N N N -14.160 13.978 -22.391 -7.366 1.901 -0.369 H20 2NK 47 2NK H21 H21 H 0 1 N N N -13.142 13.916 -23.869 -7.881 0.258 -0.819 H21 2NK 48 2NK H22 H22 H 0 1 N N N -14.794 14.618 -23.945 -7.588 0.662 0.890 H22 2NK 49 # 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 2NK F2 C11 SING N N 1 2NK C12 C11 DOUB Y N 2 2NK C12 C6 SING Y N 3 2NK N1 C2 DOUB Y N 4 2NK N1 C1 SING Y N 5 2NK C2 C3 SING Y N 6 2NK C1 C5 DOUB Y N 7 2NK C11 C10 SING Y N 8 2NK C13 C14 DOUB Y N 9 2NK C13 C7 SING Y N 10 2NK C3 C4 DOUB Y N 11 2NK C5 C4 SING Y N 12 2NK C5 C6 SING N N 13 2NK C4 C7 SING N N 14 2NK C14 C15 SING Y N 15 2NK C6 C8 DOUB Y N 16 2NK C7 C17 DOUB Y N 17 2NK C10 O1 SING N N 18 2NK C10 C9 DOUB Y N 19 2NK C18 C19 SING N N 20 2NK C18 N2 SING N N 21 2NK C8 C9 SING Y N 22 2NK C15 N2 SING N N 23 2NK C15 C16 DOUB Y N 24 2NK C19 N3 SING N N 25 2NK C9 F1 SING N N 26 2NK C17 C16 SING Y N 27 2NK N2 C21 SING N N 28 2NK N3 C22 SING N N 29 2NK N3 C20 SING N N 30 2NK C21 C20 SING N N 31 2NK C1 H1 SING N N 32 2NK C2 H2 SING N N 33 2NK C3 H3 SING N N 34 2NK C8 H4 SING N N 35 2NK C12 H5 SING N N 36 2NK C13 H6 SING N N 37 2NK C14 H7 SING N N 38 2NK C16 H8 SING N N 39 2NK C17 H9 SING N N 40 2NK O1 H10 SING N N 41 2NK C18 H11 SING N N 42 2NK C18 H12 SING N N 43 2NK C19 H13 SING N N 44 2NK C19 H14 SING N N 45 2NK C20 H16 SING N N 46 2NK C20 H17 SING N N 47 2NK C21 H18 SING N N 48 2NK C21 H19 SING N N 49 2NK C22 H20 SING N N 50 2NK C22 H21 SING N N 51 2NK C22 H22 SING N N 52 # 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 2NK SMILES ACDLabs 12.01 "Fc1cc(cc(F)c1O)c2cnccc2c3ccc(cc3)N4CCN(C)CC4" 2NK InChI InChI 1.03 "InChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3" 2NK InChIKey InChI 1.03 IKUFKDGKRLMXEX-UHFFFAOYSA-N 2NK SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(F)c(O)c(F)c4" 2NK SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(F)c(O)c(F)c4" 2NK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(c(c(c4)F)O)F" 2NK SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(c(c(c4)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 2NK "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol" 2NK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,6-bis(fluoranyl)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl]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 2NK "Create component" 2013-12-10 RCSB 2NK "Initial release" 2014-03-05 RCSB #