data_XFM # _chem_comp.id XFM _chem_comp.name "6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-2-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 XFM _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 3N5P _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 XFM N1 N1 N 0 1 Y N N 5.879 12.467 32.494 4.024 -0.984 -0.880 N1 XFM 1 XFM C2 C2 C 0 1 Y N N 7.161 12.693 32.135 3.930 -0.332 0.264 C2 XFM 2 XFM C3 C3 C 0 1 Y N N 7.729 11.988 31.071 4.968 -0.343 1.173 C3 XFM 3 XFM C4 C4 C 0 1 Y N N 6.962 11.045 30.376 6.126 -1.051 0.875 C4 XFM 4 XFM C5 C5 C 0 1 Y N N 5.641 10.827 30.763 6.196 -1.724 -0.331 C5 XFM 5 XFM C6 C6 C 0 1 Y N N 5.128 11.555 31.831 5.111 -1.669 -1.200 C6 XFM 6 XFM C7 C7 C 0 1 N N N 7.967 13.723 32.892 2.672 0.435 0.581 C7 XFM 7 XFM C8 C8 C 0 1 N N N 8.446 13.106 34.188 2.380 1.426 -0.548 C8 XFM 8 XFM C9 C9 C 0 1 Y N N 9.784 12.458 33.927 1.122 2.192 -0.231 C9 XFM 9 XFM N10 N10 N 0 1 Y N N 10.906 13.196 34.125 0.007 1.537 0.028 N10 XFM 10 XFM C11 C11 C 0 1 Y N N 12.137 12.675 33.917 -1.117 2.165 0.311 C11 XFM 11 XFM C12 C12 C 0 1 Y N N 12.273 11.350 33.482 -1.165 3.546 0.346 C12 XFM 12 XFM C13 C13 C 0 1 Y N N 11.132 10.567 33.270 -0.013 4.270 0.080 C13 XFM 13 XFM C14 C14 C 0 1 Y N N 9.876 11.124 33.496 1.151 3.574 -0.209 C14 XFM 14 XFM C15 C15 C 0 1 N N N 13.324 13.572 34.155 -2.364 1.369 0.599 C15 XFM 15 XFM C16 C16 C 0 1 N N N 14.592 12.773 34.403 -2.641 0.417 -0.567 C16 XFM 16 XFM C17 C17 C 0 1 Y N N 15.412 13.448 35.468 -3.888 -0.379 -0.279 C17 XFM 17 XFM C18 C18 C 0 1 Y N N 16.751 13.715 35.207 -3.816 -1.593 0.392 C18 XFM 18 XFM C19 C19 C 0 1 Y N N 17.528 14.323 36.191 -4.976 -2.298 0.640 C19 XFM 19 XFM N20 N20 N 0 1 Y N N 16.970 14.659 37.389 -6.147 -1.833 0.249 N20 XFM 20 XFM C21 C21 C 0 1 Y N N 15.648 14.410 37.671 -6.257 -0.680 -0.393 C21 XFM 21 XFM C22 C22 C 0 1 Y N N 14.848 13.789 36.706 -5.130 0.085 -0.672 C22 XFM 22 XFM N23 N23 N 0 1 N N N 15.100 14.763 38.873 -7.511 -0.228 -0.788 N23 XFM 23 XFM C24 C24 C 0 1 N N N 18.983 14.602 35.897 -4.904 -3.616 1.368 C24 XFM 24 XFM C25 C25 C 0 1 N N N 7.559 10.263 29.228 7.279 -1.084 1.844 C25 XFM 25 XFM N26 N26 N 0 1 N N N 3.865 11.365 32.213 5.167 -2.342 -2.416 N26 XFM 26 XFM H3 H3 H 0 1 N N N 8.755 12.169 30.786 4.882 0.193 2.106 H3 XFM 27 XFM H5 H5 H 0 1 N N N 5.027 10.106 30.243 7.081 -2.284 -0.595 H5 XFM 28 XFM H7 H7 H 0 1 N N N 8.831 14.036 32.288 1.838 -0.260 0.679 H7 XFM 29 XFM H7A H7A H 0 1 N N N 7.340 14.600 33.108 2.804 0.978 1.516 H7A XFM 30 XFM H8 H8 H 0 1 N N N 8.549 13.883 34.959 3.214 2.121 -0.646 H8 XFM 31 XFM H8A H8A H 0 1 N N N 7.724 12.352 34.535 2.248 0.882 -1.484 H8A XFM 32 XFM H12 H12 H 0 1 N N N 13.255 10.934 33.311 -2.089 4.056 0.578 H12 XFM 33 XFM H13 H13 H 0 1 N N N 11.225 9.544 32.936 -0.021 5.349 0.100 H13 XFM 34 XFM H14 H14 H 0 1 N N N 8.983 10.537 33.342 2.067 4.105 -0.421 H14 XFM 35 XFM H15 H15 H 0 1 N N N 13.473 14.204 33.267 -2.223 0.793 1.513 H15 XFM 36 XFM H15A H15A H 0 0 N N N 13.123 14.198 35.037 -3.207 2.047 0.723 H15A XFM 37 XFM H16 H16 H 0 1 N N N 14.326 11.758 34.734 -2.781 0.994 -1.481 H16 XFM 38 XFM H16A H16A H 0 0 N N N 15.176 12.715 33.473 -1.797 -0.261 -0.691 H16A XFM 39 XFM H18 H18 H 0 1 N N N 17.184 13.454 34.253 -2.861 -1.981 0.715 H18 XFM 40 XFM H22 H22 H 0 1 N N N 13.810 13.575 36.912 -5.223 1.027 -1.192 H22 XFM 41 XFM HN23 HN23 H 0 0 N N N 15.798 15.197 39.443 -8.301 -0.757 -0.593 HN23 XFM 42 XFM HN2A HN2A H 0 0 N N N 14.348 15.404 38.721 -7.597 0.615 -1.258 HN2A XFM 43 XFM H24 H24 H 0 1 N N N 19.448 15.085 36.769 -4.992 -3.444 2.440 H24 XFM 44 XFM H24A H24A H 0 0 N N N 19.502 13.656 35.683 -5.719 -4.259 1.035 H24A XFM 45 XFM H24B H24B H 0 0 N N N 19.060 15.268 35.025 -3.950 -4.097 1.154 H24B XFM 46 XFM H25 H25 H 0 1 N N N 8.015 9.338 29.611 7.160 -1.929 2.522 H25 XFM 47 XFM H25A H25A H 0 0 N N N 6.768 10.010 28.506 8.214 -1.190 1.293 H25A XFM 48 XFM H25B H25B H 0 0 N N N 8.328 10.872 28.731 7.298 -0.158 2.418 H25B XFM 49 XFM HN26 HN26 H 0 0 N N N 3.655 11.968 32.983 5.961 -2.846 -2.655 HN26 XFM 50 XFM HN2B HN2B H 0 0 N N N 3.252 11.572 31.451 4.413 -2.307 -3.025 HN2B XFM 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 XFM C6 N1 DOUB Y N 1 XFM C2 N1 SING Y N 2 XFM C3 C2 DOUB Y N 3 XFM C2 C7 SING N N 4 XFM C4 C3 SING Y N 5 XFM C3 H3 SING N N 6 XFM C25 C4 SING N N 7 XFM C4 C5 DOUB Y N 8 XFM C5 C6 SING Y N 9 XFM C5 H5 SING N N 10 XFM C6 N26 SING N N 11 XFM C7 C8 SING N N 12 XFM C7 H7 SING N N 13 XFM C7 H7A SING N N 14 XFM C9 C8 SING N N 15 XFM C8 H8 SING N N 16 XFM C8 H8A SING N N 17 XFM C14 C9 DOUB Y N 18 XFM C9 N10 SING Y N 19 XFM C11 N10 DOUB Y N 20 XFM C12 C11 SING Y N 21 XFM C11 C15 SING N N 22 XFM C13 C12 DOUB Y N 23 XFM C12 H12 SING N N 24 XFM C13 C14 SING Y N 25 XFM C13 H13 SING N N 26 XFM C14 H14 SING N N 27 XFM C15 C16 SING N N 28 XFM C15 H15 SING N N 29 XFM C15 H15A SING N N 30 XFM C16 C17 SING N N 31 XFM C16 H16 SING N N 32 XFM C16 H16A SING N N 33 XFM C18 C17 DOUB Y N 34 XFM C17 C22 SING Y N 35 XFM C18 C19 SING Y N 36 XFM C18 H18 SING N N 37 XFM C24 C19 SING N N 38 XFM C19 N20 DOUB Y N 39 XFM N20 C21 SING Y N 40 XFM C22 C21 DOUB Y N 41 XFM C21 N23 SING N N 42 XFM C22 H22 SING N N 43 XFM N23 HN23 SING N N 44 XFM N23 HN2A SING N N 45 XFM C24 H24 SING N N 46 XFM C24 H24A SING N N 47 XFM C24 H24B SING N N 48 XFM C25 H25 SING N N 49 XFM C25 H25A SING N N 50 XFM C25 H25B SING N N 51 XFM N26 HN26 SING N N 52 XFM N26 HN2B 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 XFM SMILES ACDLabs 12.01 "n1c(cc(cc1N)CCc2nc(ccc2)CCc3nc(N)cc(c3)C)C" XFM SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1" XFM SMILES CACTVS 3.370 "Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1" XFM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(c3)N)C" XFM SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(c3)N)C" XFM InChI InChI 1.03 "InChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24)" XFM InChIKey InChI 1.03 ZMKGFXFDYMNDSP-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 XFM "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-2-yl}ethyl)-4-methylpyridin-2-amine" XFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[2-[6-[2-(2-azanyl-6-methyl-pyridin-4-yl)ethyl]pyridin-2-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 XFM "Create component" 2010-05-27 RCSB XFM "Modify aromatic_flag" 2011-06-04 RCSB XFM "Modify descriptor" 2011-06-04 RCSB #