data_XFJ # _chem_comp.id XFJ _chem_comp.name "6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(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 XFJ _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 3N5T _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 XFJ N01 N01 N 0 1 Y N N -0.135 9.227 66.154 4.398 -1.117 -0.693 N01 XFJ 1 XFJ C02 C02 C 0 1 Y N N 0.126 10.265 66.971 5.539 -1.735 -0.957 C02 XFJ 2 XFJ N02 N02 N 0 1 N N N -0.276 11.510 66.605 5.608 -2.631 -2.017 N02 XFJ 3 XFJ C03 C03 C 0 1 Y N N 0.813 10.062 68.158 6.669 -1.495 -0.182 C03 XFJ 4 XFJ C04 C04 C 0 1 Y N N 1.203 8.778 68.484 6.586 -0.601 0.871 C04 XFJ 5 XFJ C05 C05 C 0 1 Y N N 0.927 7.723 67.629 5.371 0.025 1.114 C05 XFJ 6 XFJ C06 C06 C 0 1 Y N N 0.238 7.970 66.446 4.289 -0.260 0.304 C06 XFJ 7 XFJ C07 C07 C 0 1 N N N 1.930 8.529 69.771 7.787 -0.314 1.734 C07 XFJ 8 XFJ C08 C08 C 0 1 N N N -0.099 6.888 65.452 2.968 0.417 0.563 C08 XFJ 9 XFJ C09 C09 C 0 1 N N N -0.477 5.576 66.106 2.497 1.120 -0.712 C09 XFJ 10 XFJ N11 N11 N 0 1 Y N N -2.610 3.541 63.785 -0.017 3.701 0.229 N11 XFJ 11 XFJ C12 C12 C 0 1 Y N N -2.199 4.450 64.688 1.135 3.102 0.001 C12 XFJ 12 XFJ C13 C13 C 0 1 Y N N -0.868 4.544 65.073 1.176 1.798 -0.454 C13 XFJ 13 XFJ C14 C14 C 0 1 Y N N 0.058 3.675 64.517 -0.014 1.120 -0.669 C14 XFJ 14 XFJ C15 C15 C 0 1 Y N N -0.390 2.747 63.582 -1.206 1.783 -0.419 C15 XFJ 15 XFJ C16 C16 C 0 1 Y N N -1.736 2.691 63.229 -1.168 3.088 0.035 C16 XFJ 16 XFJ C17 C17 C 0 1 N N N 0.559 1.801 62.917 -2.526 1.089 -0.638 C17 XFJ 17 XFJ C18 C18 C 0 1 N N N 0.399 0.476 63.615 -2.950 0.380 0.650 C18 XFJ 18 XFJ N21 N21 N 0 1 Y N N 2.716 -0.214 63.071 -5.303 0.379 -0.009 N21 XFJ 19 XFJ C22 C22 C 0 1 Y N N 3.619 -1.039 62.494 -6.481 -0.189 -0.217 C22 XFJ 20 XFJ N22 N22 N 0 1 N N N 4.947 -0.759 62.632 -7.544 0.578 -0.680 N22 XFJ 21 XFJ C23 C23 C 0 1 Y N N 3.142 -2.155 61.775 -6.665 -1.547 0.024 C23 XFJ 22 XFJ C24 C24 C 0 1 Y N N 1.765 -2.396 61.664 -5.599 -2.299 0.485 C24 XFJ 23 XFJ C25 C25 C 0 1 Y N N 0.878 -1.528 62.267 -4.381 -1.664 0.691 C25 XFJ 24 XFJ C26 C26 C 0 1 Y N N 1.378 -0.447 62.968 -4.269 -0.313 0.430 C26 XFJ 25 XFJ C27 C27 C 0 1 N N N 1.180 -3.567 60.914 -5.756 -3.772 0.760 C27 XFJ 26 XFJ HN02 HN02 H 0 0 N N N -0.739 11.465 65.720 4.823 -2.801 -2.560 HN02 XFJ 27 XFJ HN0A HN0A H 0 0 N N N -0.906 11.872 67.292 6.442 -3.085 -2.214 HN0A XFJ 28 XFJ H03 H03 H 0 1 N N N 1.038 10.890 68.814 7.599 -2.000 -0.399 H03 XFJ 29 XFJ H05 H05 H 0 1 N N N 1.243 6.721 67.878 5.273 0.728 1.928 H05 XFJ 30 XFJ H07 H07 H 0 1 N N N 1.203 8.315 70.568 8.346 0.522 1.313 H07 XFJ 31 XFJ H07A H07A H 0 0 N N N 2.605 7.669 69.650 7.458 -0.060 2.741 H07A XFJ 32 XFJ H07B H07B H 0 0 N N N 2.516 9.420 70.039 8.426 -1.196 1.772 H07B XFJ 33 XFJ H08 H08 H 0 1 N N N -0.951 7.230 64.846 2.230 -0.328 0.860 H08 XFJ 34 XFJ H08A H08A H 0 0 N N N 0.783 6.716 64.818 3.086 1.151 1.360 H08A XFJ 35 XFJ H09 H09 H 0 1 N N N 0.385 5.201 66.676 3.235 1.865 -1.010 H09 XFJ 36 XFJ H09A H09A H 0 0 N N N -1.329 5.746 66.780 2.380 0.387 -1.509 H09A XFJ 37 XFJ H12 H12 H 0 1 N N N -2.922 5.123 65.124 2.058 3.637 0.172 H12 XFJ 38 XFJ H14 H14 H 0 1 N N N 1.099 3.717 64.802 -0.013 0.100 -1.025 H14 XFJ 39 XFJ H16 H16 H 0 1 N N N -2.075 1.963 62.507 -2.092 3.611 0.233 H16 XFJ 40 XFJ H17 H17 H 0 1 N N N 0.320 1.704 61.848 -3.281 1.825 -0.913 H17 XFJ 41 XFJ H17A H17A H 0 0 N N N 1.593 2.163 63.011 -2.422 0.357 -1.439 H17A XFJ 42 XFJ H18 H18 H 0 1 N N N 0.610 0.575 64.690 -2.194 -0.356 0.925 H18 XFJ 43 XFJ H18A H18A H 0 0 N N N -0.627 0.097 63.499 -3.053 1.112 1.451 H18A XFJ 44 XFJ HN22 HN22 H 0 0 N N N 5.058 0.072 63.177 -7.421 1.525 -0.850 HN22 XFJ 45 XFJ HN2A HN2A H 0 0 N N N 5.402 -1.522 63.091 -8.409 0.166 -0.834 HN2A XFJ 46 XFJ H23 H23 H 0 1 N N N 3.843 -2.829 61.306 -7.627 -2.008 -0.146 H23 XFJ 47 XFJ H25 H25 H 0 1 N N N -0.187 -1.690 62.193 -3.529 -2.223 1.050 H25 XFJ 48 XFJ H27 H27 H 0 1 N N N 1.068 -4.422 61.597 -5.523 -4.336 -0.143 H27 XFJ 49 XFJ H27A H27A H 0 0 N N N 0.195 -3.289 60.511 -5.077 -4.068 1.559 H27A XFJ 50 XFJ H27B H27B H 0 0 N N N 1.850 -3.844 60.087 -6.783 -3.978 1.061 H27B XFJ 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 XFJ N01 C06 DOUB Y N 1 XFJ N01 C02 SING Y N 2 XFJ N02 C02 SING N N 3 XFJ C02 C03 DOUB Y N 4 XFJ N02 HN02 SING N N 5 XFJ N02 HN0A SING N N 6 XFJ C03 C04 SING Y N 7 XFJ C03 H03 SING N N 8 XFJ C05 C04 DOUB Y N 9 XFJ C04 C07 SING N N 10 XFJ C06 C05 SING Y N 11 XFJ C05 H05 SING N N 12 XFJ C08 C06 SING N N 13 XFJ C07 H07 SING N N 14 XFJ C07 H07A SING N N 15 XFJ C07 H07B SING N N 16 XFJ C08 C09 SING N N 17 XFJ C08 H08 SING N N 18 XFJ C08 H08A SING N N 19 XFJ C13 C09 SING N N 20 XFJ C09 H09 SING N N 21 XFJ C09 H09A SING N N 22 XFJ C16 N11 DOUB Y N 23 XFJ N11 C12 SING Y N 24 XFJ C12 C13 DOUB Y N 25 XFJ C12 H12 SING N N 26 XFJ C14 C13 SING Y N 27 XFJ C15 C14 DOUB Y N 28 XFJ C14 H14 SING N N 29 XFJ C17 C15 SING N N 30 XFJ C16 C15 SING Y N 31 XFJ C16 H16 SING N N 32 XFJ C17 C18 SING N N 33 XFJ C17 H17 SING N N 34 XFJ C17 H17A SING N N 35 XFJ C26 C18 SING N N 36 XFJ C18 H18 SING N N 37 XFJ C18 H18A SING N N 38 XFJ C22 N21 DOUB Y N 39 XFJ C26 N21 SING Y N 40 XFJ C23 C22 SING Y N 41 XFJ C22 N22 SING N N 42 XFJ N22 HN22 SING N N 43 XFJ N22 HN2A SING N N 44 XFJ C24 C23 DOUB Y N 45 XFJ C23 H23 SING N N 46 XFJ C27 C24 SING N N 47 XFJ C24 C25 SING Y N 48 XFJ C25 C26 DOUB Y N 49 XFJ C25 H25 SING N N 50 XFJ C27 H27 SING N N 51 XFJ C27 H27A SING N N 52 XFJ 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 XFJ SMILES ACDLabs 12.01 "n1c(N)cc(cc1CCc2cc(cnc2)CCc3nc(N)cc(c3)C)C" XFJ SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1" XFJ SMILES CACTVS 3.370 "Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1" XFJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(cc(n3)N)C" XFJ SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(cc(n3)N)C" XFJ InChI InChI 1.03 "InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)" XFJ InChIKey InChI 1.03 KZHFSPGMRFCRCE-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 XFJ "SYSTEMATIC NAME" ACDLabs 12.01 "6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)" XFJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[2-[5-[2-(6-azanyl-4-methyl-pyridin-2-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 XFJ "Create component" 2010-05-27 RCSB XFJ "Modify aromatic_flag" 2011-06-04 RCSB XFJ "Modify descriptor" 2011-06-04 RCSB #