data_XFH # _chem_comp.id XFH _chem_comp.name "6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 N4" _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 346.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XFH _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 3N5R _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 XFH N01 N01 N 0 1 Y N N 6.880 12.780 32.368 -4.362 -1.195 0.492 N01 XFH 1 XFH C02 C02 C 0 1 Y N N 6.042 12.012 31.602 -5.490 -1.869 0.658 C02 XFH 2 XFH N02 N02 N 0 1 N N N 4.706 12.005 31.863 -5.540 -2.909 1.579 N02 XFH 3 XFH C03 C03 C 0 1 Y N N 6.536 11.228 30.551 -6.624 -1.545 -0.080 C03 XFH 4 XFH C04 C04 C 0 1 Y N N 7.901 11.251 30.287 -6.559 -0.508 -0.992 C04 XFH 5 XFH C05 C05 C 0 1 Y N N 8.744 12.036 31.077 -5.358 0.174 -1.137 C05 XFH 6 XFH C06 C06 C 0 1 Y N N 8.228 12.802 32.138 -4.272 -0.200 -0.371 C06 XFH 7 XFH C07 C07 C 0 1 N N N 8.484 10.441 29.166 -7.765 -0.126 -1.811 C07 XFH 8 XFH C08 C08 C 0 1 N N N 9.171 13.618 33.024 -2.966 0.536 -0.524 C08 XFH 9 XFH C09 C09 C 0 1 N N N 10.160 12.657 33.736 -2.513 1.058 0.841 C09 XFH 10 XFH C11 C11 C 0 1 Y N N 12.547 15.410 34.873 -0.007 3.827 0.286 C11 XFH 11 XFH C12 C12 C 0 1 Y N N 11.412 14.680 34.486 -1.205 3.152 0.427 C12 XFH 12 XFH C13 C13 C 0 1 Y N N 11.469 13.321 34.159 -1.207 1.794 0.689 C13 XFH 13 XFH C14 C14 C 0 1 Y N N 12.724 12.656 34.234 -0.011 1.112 0.812 C14 XFH 14 XFH C15 C15 C 0 1 Y N N 13.879 13.386 34.626 1.188 1.788 0.672 C15 XFH 15 XFH C16 C16 C 0 1 Y N N 13.775 14.750 34.938 1.189 3.145 0.410 C16 XFH 16 XFH C17 C17 C 0 1 N N N 15.271 12.803 34.754 2.492 1.044 0.806 C17 XFH 17 XFH C18 C18 C 0 1 N N N 15.922 13.370 36.032 2.922 0.519 -0.565 C18 XFH 18 XFH C21 C21 C 0 1 Y N N 17.894 14.744 36.829 5.434 0.434 -0.578 C21 XFH 19 XFH C22 C22 C 0 1 Y N N 19.233 15.154 36.704 6.617 -0.286 -0.447 C22 XFH 20 XFH N22 N22 N 0 1 N N N 19.783 16.043 37.578 7.838 0.364 -0.586 N22 XFH 21 XFH N23 N23 N 0 1 Y N N 20.024 14.668 35.713 6.591 -1.584 -0.190 N23 XFH 22 XFH C24 C24 C 0 1 Y N N 19.544 13.779 34.809 5.453 -2.239 -0.051 C24 XFH 23 XFH C25 C25 C 0 1 Y N N 18.212 13.354 34.896 4.242 -1.588 -0.168 C25 XFH 24 XFH C26 C26 C 0 1 Y N N 17.371 13.832 35.909 4.226 -0.224 -0.431 C26 XFH 25 XFH C27 C27 C 0 1 N N N 20.456 13.258 33.718 5.477 -3.718 0.241 C27 XFH 26 XFH HN02 HN02 H 0 0 N N N 4.514 12.609 32.637 -4.752 -3.138 2.096 HN02 XFH 27 XFH HN0A HN0A H 0 0 N N N 4.208 12.326 31.058 -6.364 -3.406 1.704 HN0A XFH 28 XFH H03 H03 H 0 1 N N N 5.870 10.618 29.958 -7.542 -2.097 0.057 H03 XFH 29 XFH H05 H05 H 0 1 N N N 9.804 12.055 30.871 -5.275 0.989 -1.840 H05 XFH 30 XFH H07 H07 H 0 1 N N N 8.489 11.041 28.244 -8.344 0.627 -1.277 H07 XFH 31 XFH H07A H07A H 0 0 N N N 9.514 10.151 29.420 -7.440 0.278 -2.770 H07A XFH 32 XFH H07B H07B H 0 0 N N N 7.876 9.537 29.012 -8.384 -1.008 -1.980 H07B XFH 33 XFH H08 H08 H 0 1 N N N 9.733 14.332 32.404 -2.211 -0.142 -0.922 H08 XFH 34 XFH H08A H08A H 0 0 N N N 8.586 14.168 33.776 -3.099 1.374 -1.208 H08A XFH 35 XFH H09 H09 H 0 1 N N N 9.667 12.269 34.640 -3.268 1.736 1.240 H09 XFH 36 XFH H09A H09A H 0 0 N N N 10.402 11.840 33.040 -2.380 0.220 1.525 H09A XFH 37 XFH H11 H11 H 0 1 N N N 12.471 16.460 35.115 -0.005 4.886 0.077 H11 XFH 38 XFH H12 H12 H 0 1 N N N 10.459 15.186 34.439 -2.139 3.685 0.331 H12 XFH 39 XFH H14 H14 H 0 1 N N N 12.799 11.605 33.995 -0.012 0.052 1.017 H14 XFH 40 XFH H16 H16 H 0 1 N N N 14.658 15.297 35.233 2.125 3.671 0.295 H16 XFH 41 XFH H17 H17 H 0 1 N N N 15.211 11.707 34.821 3.256 1.718 1.193 H17 XFH 42 XFH H17A H17A H 0 0 N N N 15.873 13.078 33.875 2.364 0.207 1.492 H17A XFH 43 XFH H18 H18 H 0 1 N N N 15.327 14.242 36.341 2.158 -0.154 -0.952 H18 XFH 44 XFH H18A H18A H 0 0 N N N 15.898 12.574 36.790 3.050 1.357 -1.251 H18A XFH 45 XFH H21 H21 H 0 1 N N N 17.277 15.130 37.627 5.458 1.493 -0.786 H21 XFH 46 XFH HN22 HN22 H 0 0 N N N 20.739 16.204 37.333 7.862 1.316 -0.773 HN22 XFH 47 XFH HN2A HN2A H 0 0 N N N 19.279 16.906 37.537 8.665 -0.133 -0.495 HN2A XFH 48 XFH H25 H25 H 0 1 N N N 17.829 12.649 34.173 3.317 -2.132 -0.052 H25 XFH 49 XFH H27 H27 H 0 1 N N N 21.453 13.711 33.825 5.493 -3.875 1.319 H27 XFH 50 XFH H27A H27A H 0 0 N N N 20.540 12.164 33.801 4.589 -4.186 -0.182 H27A XFH 51 XFH H27B H27B H 0 0 N N N 20.038 13.520 32.735 6.368 -4.161 -0.204 H27B XFH 52 # 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 XFH C02 N01 DOUB Y N 1 XFH C06 N01 SING Y N 2 XFH C03 C02 SING Y N 3 XFH C02 N02 SING N N 4 XFH N02 HN02 SING N N 5 XFH N02 HN0A SING N N 6 XFH C04 C03 DOUB Y N 7 XFH C03 H03 SING N N 8 XFH C07 C04 SING N N 9 XFH C04 C05 SING Y N 10 XFH C05 C06 DOUB Y N 11 XFH C05 H05 SING N N 12 XFH C06 C08 SING N N 13 XFH C07 H07 SING N N 14 XFH C07 H07A SING N N 15 XFH C07 H07B SING N N 16 XFH C08 C09 SING N N 17 XFH C08 H08 SING N N 18 XFH C08 H08A SING N N 19 XFH C09 C13 SING N N 20 XFH C09 H09 SING N N 21 XFH C09 H09A SING N N 22 XFH C12 C11 DOUB Y N 23 XFH C11 C16 SING Y N 24 XFH C11 H11 SING N N 25 XFH C13 C12 SING Y N 26 XFH C12 H12 SING N N 27 XFH C13 C14 DOUB Y N 28 XFH C14 C15 SING Y N 29 XFH C14 H14 SING N N 30 XFH C15 C17 SING N N 31 XFH C15 C16 DOUB Y N 32 XFH C16 H16 SING N N 33 XFH C17 C18 SING N N 34 XFH C17 H17 SING N N 35 XFH C17 H17A SING N N 36 XFH C26 C18 SING N N 37 XFH C18 H18 SING N N 38 XFH C18 H18A SING N N 39 XFH C26 C21 DOUB Y N 40 XFH C22 C21 SING Y N 41 XFH C21 H21 SING N N 42 XFH N23 C22 DOUB Y N 43 XFH C22 N22 SING N N 44 XFH N22 HN22 SING N N 45 XFH N22 HN2A SING N N 46 XFH C24 N23 SING Y N 47 XFH C27 C24 SING N N 48 XFH C24 C25 DOUB Y N 49 XFH C25 C26 SING Y N 50 XFH C25 H25 SING N N 51 XFH C27 H27 SING N N 52 XFH C27 H27A SING N N 53 XFH C27 H27B SING N N 54 # 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 XFH SMILES ACDLabs 12.01 "n1c(cc(cc1N)CCc2cccc(c2)CCc3nc(N)cc(c3)C)C" XFH SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1" XFH SMILES CACTVS 3.370 "Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1" XFH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc(nc(c3)N)C" XFH SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc(nc(c3)N)C" XFH InChI InChI 1.03 "InChI=1S/C22H26N4/c1-15-10-20(26-21(23)11-15)9-8-18-5-3-4-17(13-18)6-7-19-12-16(2)25-22(24)14-19/h3-5,10-14H,6-9H2,1-2H3,(H2,23,26)(H2,24,25)" XFH InChIKey InChI 1.03 JVYPSLPLMFVFFX-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 XFH "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine" XFH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[2-[3-[2-(2-azanyl-6-methyl-pyridin-4-yl)ethyl]phenyl]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 XFH "Create component" 2010-05-27 RCSB XFH "Modify aromatic_flag" 2011-06-04 RCSB XFH "Modify descriptor" 2011-06-04 RCSB #