data_XFK # _chem_comp.id XFK _chem_comp.name "6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-27 _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 347.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XFK _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 3N5S _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 XFK N01 N01 N 0 1 Y N N -0.331 9.387 66.161 4.417 1.199 0.487 N01 XFK 1 XFK C02 C02 C 0 1 Y N N -0.063 10.400 66.998 5.559 1.851 0.648 C02 XFK 2 XFK N02 N02 N 0 1 N N N -0.465 11.629 66.614 5.635 2.890 1.568 N02 XFK 3 XFK C03 C03 C 0 1 Y N N 0.618 10.183 68.204 6.683 1.504 -0.094 C03 XFK 4 XFK C04 C04 C 0 1 Y N N 0.996 8.880 68.515 6.593 0.467 -1.006 C04 XFK 5 XFK C05 C05 C 0 1 Y N N 0.704 7.844 67.625 5.378 -0.190 -1.145 C05 XFK 6 XFK C06 C06 C 0 1 Y N N 0.025 8.123 66.430 4.302 0.207 -0.375 C06 XFK 7 XFK C07 C07 C 0 1 N N N 1.713 8.578 69.805 7.787 0.060 -1.830 C07 XFK 8 XFK C08 C08 C 0 1 N N N -0.340 7.071 65.400 2.981 -0.502 -0.521 C08 XFK 9 XFK C09 C09 C 0 1 N N N -0.511 5.694 66.007 2.523 -1.015 0.846 C09 XFK 10 XFK N11 N11 N 0 1 Y N N -2.697 3.710 63.685 0.008 -3.708 0.310 N11 XFK 11 XFK C12 C12 C 0 1 Y N N -2.273 4.603 64.595 1.161 -3.080 0.439 C12 XFK 12 XFK C13 C13 C 0 1 Y N N -0.932 4.688 64.969 1.202 -1.724 0.700 C13 XFK 13 XFK C14 C14 C 0 1 Y N N -0.013 3.814 64.394 0.011 -1.024 0.826 C14 XFK 14 XFK C15 C15 C 0 1 Y N N -0.488 2.897 63.448 -1.181 -1.718 0.684 C15 XFK 15 XFK C16 C16 C 0 1 Y N N -1.843 2.863 63.107 -1.143 -3.075 0.424 C16 XFK 16 XFK C17 C17 C 0 1 N N N 0.452 1.934 62.773 -2.500 -1.002 0.813 C17 XFK 17 XFK C18 C18 C 0 1 N N N 0.225 0.564 63.393 -2.937 -0.487 -0.560 C18 XFK 18 XFK C21 C21 C 0 1 Y N N 2.613 -0.110 62.945 -5.450 -0.455 -0.582 C21 XFK 19 XFK C22 C22 C 0 1 Y N N 3.562 -0.980 62.420 -6.648 0.240 -0.456 C22 XFK 20 XFK N22 N22 N 0 1 N N N 4.890 -0.697 62.566 -7.855 -0.435 -0.600 N22 XFK 21 XFK N23 N23 N 0 1 Y N N 3.118 -2.100 61.779 -6.650 1.539 -0.200 N23 XFK 22 XFK C24 C24 C 0 1 Y N N 1.777 -2.374 61.647 -5.528 2.218 -0.057 C24 XFK 23 XFK C25 C25 C 0 1 Y N N 0.819 -1.518 62.163 -4.303 1.592 -0.169 C25 XFK 24 XFK C26 C26 C 0 1 Y N N 1.247 -0.379 62.820 -4.257 0.229 -0.431 C26 XFK 25 XFK C27 C27 C 0 1 N N N 1.295 -3.612 60.943 -5.584 3.696 0.233 C27 XFK 26 XFK HN02 HN02 H 0 0 N N N -0.917 11.569 65.724 4.854 3.136 2.088 HN02 XFK 27 XFK HN0A HN0A H 0 0 N N N -1.105 11.996 67.289 6.469 3.370 1.689 HN0A XFK 28 XFK H03 H03 H 0 1 N N N 0.842 11.002 68.871 7.613 2.037 0.039 H03 XFK 29 XFK H05 H05 H 0 1 N N N 1.000 6.831 67.856 5.275 -1.003 -1.848 H05 XFK 30 XFK H07 H07 H 0 1 N N N 0.976 8.354 70.591 8.353 -0.705 -1.298 H07 XFK 31 XFK H07A H07A H 0 0 N N N 2.373 7.709 69.663 7.450 -0.338 -2.787 H07A XFK 32 XFK H07B H07B H 0 0 N N N 2.314 9.450 70.103 8.423 0.929 -2.002 H07B XFK 33 XFK H08 H08 H 0 1 N N N -1.289 7.363 64.927 2.238 0.191 -0.917 H08 XFK 34 XFK H08A H08A H 0 0 N N N 0.465 7.023 64.652 3.094 -1.344 -1.205 H08A XFK 35 XFK H09 H09 H 0 1 N N N 0.447 5.376 66.443 3.266 -1.707 1.242 H09 XFK 36 XFK H09A H09A H 0 0 N N N -1.283 5.743 66.789 2.410 -0.173 1.530 H09A XFK 37 XFK H12 H12 H 0 1 N N N -2.989 5.272 65.049 2.083 -3.633 0.340 H12 XFK 38 XFK H14 H14 H 0 1 N N N 1.031 3.842 64.668 0.013 0.037 1.030 H14 XFK 39 XFK H16 H16 H 0 1 N N N -2.199 2.152 62.376 -2.067 -3.622 0.312 H16 XFK 40 XFK H17 H17 H 0 1 N N N 0.248 1.899 61.693 -3.251 -1.691 1.198 H17 XFK 41 XFK H17A H17A H 0 0 N N N 1.494 2.251 62.926 -2.392 -0.161 1.499 H17A XFK 42 XFK H18 H18 H 0 1 N N N 0.338 0.622 64.486 -2.186 0.202 -0.946 H18 XFK 43 XFK H18A H18A H 0 0 N N N -0.789 0.208 63.157 -3.045 -1.327 -1.246 H18A XFK 44 XFK H21 H21 H 0 1 N N N 2.935 0.785 63.456 -5.451 -1.515 -0.790 H21 XFK 45 XFK HN22 HN22 H 0 0 N N N 5.434 -1.420 62.141 -7.859 -1.387 -0.787 HN22 XFK 46 XFK HN2A HN2A H 0 0 N N N 5.095 0.177 62.125 -8.693 0.045 -0.513 HN2A XFK 47 XFK H25 H25 H 0 1 N N N -0.234 -1.734 62.055 -3.389 2.155 -0.051 H25 XFK 48 XFK H27 H27 H 0 1 N N N 2.159 -4.194 60.591 -5.607 3.854 1.311 H27 XFK 49 XFK H27A H27A H 0 0 N N N 0.701 -4.222 61.640 -4.704 4.182 -0.187 H27A XFK 50 XFK H27B H27B H 0 0 N N N 0.671 -3.325 60.083 -6.482 4.120 -0.215 H27B XFK 51 # 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 XFK N01 C06 DOUB Y N 1 XFK N01 C02 SING Y N 2 XFK N02 C02 SING N N 3 XFK C02 C03 DOUB Y N 4 XFK N02 HN02 SING N N 5 XFK N02 HN0A SING N N 6 XFK C03 C04 SING Y N 7 XFK C03 H03 SING N N 8 XFK C05 C04 DOUB Y N 9 XFK C04 C07 SING N N 10 XFK C06 C05 SING Y N 11 XFK C05 H05 SING N N 12 XFK C08 C06 SING N N 13 XFK C07 H07 SING N N 14 XFK C07 H07A SING N N 15 XFK C07 H07B SING N N 16 XFK C08 C09 SING N N 17 XFK C08 H08 SING N N 18 XFK C08 H08A SING N N 19 XFK C13 C09 SING N N 20 XFK C09 H09 SING N N 21 XFK C09 H09A SING N N 22 XFK C16 N11 DOUB Y N 23 XFK N11 C12 SING Y N 24 XFK C12 C13 DOUB Y N 25 XFK C12 H12 SING N N 26 XFK C14 C13 SING Y N 27 XFK C15 C14 DOUB Y N 28 XFK C14 H14 SING N N 29 XFK C17 C15 SING N N 30 XFK C16 C15 SING Y N 31 XFK C16 H16 SING N N 32 XFK C17 C18 SING N N 33 XFK C17 H17 SING N N 34 XFK C17 H17A SING N N 35 XFK C26 C18 SING N N 36 XFK C18 H18 SING N N 37 XFK C18 H18A SING N N 38 XFK C22 C21 DOUB Y N 39 XFK C26 C21 SING Y N 40 XFK C21 H21 SING N N 41 XFK N23 C22 SING Y N 42 XFK C22 N22 SING N N 43 XFK N22 HN22 SING N N 44 XFK N22 HN2A SING N N 45 XFK C24 N23 DOUB Y N 46 XFK C27 C24 SING N N 47 XFK C24 C25 SING Y N 48 XFK C25 C26 DOUB Y N 49 XFK C25 H25 SING N N 50 XFK C27 H27 SING N N 51 XFK C27 H27A SING N N 52 XFK C27 H27B SING N N 53 # 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 XFK SMILES ACDLabs 12.01 "n1c(cc(cc1N)CCc2cc(cnc2)CCc3nc(N)cc(c3)C)C" XFK SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1" XFK SMILES CACTVS 3.370 "Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1" XFK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(nc(c3)N)C" XFK SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(nc(c3)N)C" XFK InChI InChI 1.03 "InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)" XFK InChIKey InChI 1.03 RDXKSGCNYFTVRW-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 XFK "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine" XFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[2-[5-[2-(2-azanyl-6-methyl-pyridin-4-yl)ethyl]pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XFK "Create component" 2010-05-27 RCSB XFK "Modify aromatic_flag" 2011-06-04 RCSB XFK "Modify descriptor" 2011-06-04 RCSB #