data_XFN # _chem_comp.id XFN _chem_comp.name "6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 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 361.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XFN _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 3N5Q _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 XFN C01 C01 C 0 1 Y N N -0.221 2.130 64.821 1.163 2.796 -0.303 C01 XFN 1 XFN C02 C02 C 0 1 Y N N -0.745 2.496 66.063 -0.000 3.492 -0.000 C02 XFN 2 XFN N02 N02 N 0 1 N N N -0.882 1.566 67.048 -0.001 4.889 -0.002 N02 XFN 3 XFN C03 C03 C 0 1 Y N N -1.121 3.827 66.267 -1.163 2.795 0.304 C03 XFN 4 XFN C04 C04 C 0 1 Y N N -0.980 4.768 65.240 -1.159 1.414 0.304 C04 XFN 5 XFN C05 C05 C 0 1 Y N N -0.454 4.384 64.003 0.001 0.725 0.002 C05 XFN 6 XFN C06 C06 C 0 1 Y N N -0.082 3.057 63.778 1.159 1.415 -0.306 C06 XFN 7 XFN C07 C07 C 0 1 N N N -1.352 6.216 65.492 -2.420 0.658 0.634 C07 XFN 8 XFN C08 C08 C 0 1 N N N 0.479 2.647 62.419 2.421 0.659 -0.636 C08 XFN 9 XFN C09 C09 C 0 1 N N N -0.332 1.568 61.685 3.210 0.399 0.649 C09 XFN 10 XFN C11 C11 C 0 1 Y N N 1.250 -1.631 62.847 5.476 -2.191 -0.655 C11 XFN 11 XFN N12 N12 N 0 1 Y N N 1.038 -0.447 62.221 4.394 -1.494 -0.344 N12 XFN 12 XFN C13 C13 C 0 1 Y N N -0.133 0.233 62.385 4.471 -0.356 0.320 C13 XFN 13 XFN C14 C14 C 0 1 Y N N -1.142 -0.287 63.214 5.692 0.151 0.716 C14 XFN 14 XFN C15 C15 C 0 1 Y N N -0.941 -1.502 63.873 6.852 -0.549 0.410 C15 XFN 15 XFN C16 C16 C 0 1 Y N N 0.268 -2.178 63.680 6.740 -1.739 -0.287 C16 XFN 16 XFN N17 N17 N 0 1 N N N 2.422 -2.279 62.651 5.349 -3.388 -1.350 N17 XFN 17 XFN C18 C18 C 0 1 N N N -2.019 -2.082 64.764 8.201 -0.024 0.826 C18 XFN 18 XFN C34 C34 C 0 1 N N N -0.027 6.987 65.446 -3.211 0.401 -0.650 C34 XFN 19 XFN C35 C35 C 0 1 Y N N 0.240 8.059 66.473 -4.472 -0.356 -0.320 C35 XFN 20 XFN C36 C36 C 0 1 Y N N 0.888 7.788 67.660 -5.694 0.152 -0.713 C36 XFN 21 XFN C37 C37 C 0 1 Y N N 1.131 8.814 68.563 -6.852 -0.549 -0.406 C37 XFN 22 XFN C38 C38 C 0 1 Y N N 0.740 10.098 68.270 -6.739 -1.740 0.287 C38 XFN 23 XFN C39 C39 C 0 1 Y N N 0.105 10.325 67.063 -5.475 -2.193 0.652 C39 XFN 24 XFN N40 N40 N 0 1 Y N N -0.116 9.314 66.203 -4.393 -1.498 0.336 N40 XFN 25 XFN N41 N41 N 0 1 N N N -0.299 11.573 66.723 -5.347 -3.388 1.350 N41 XFN 26 XFN C42 C42 C 0 1 N N N 1.825 8.531 69.863 -8.203 -0.024 -0.820 C42 XFN 27 XFN H01 H01 H 0 1 N N N 0.085 1.107 64.660 2.069 3.335 -0.541 H01 XFN 28 XFN HN02 HN02 H 0 0 N N N -1.269 1.997 67.863 0.811 5.374 -0.215 HN02 XFN 29 XFN HN0A HN0A H 0 0 N N N -1.491 0.837 66.735 -0.814 5.373 0.210 HN0A XFN 30 XFN H03 H03 H 0 1 N N N -1.523 4.131 67.222 -2.069 3.333 0.541 H03 XFN 31 XFN H05 H05 H 0 1 N N N -0.335 5.116 63.218 0.002 -0.355 0.004 H05 XFN 32 XFN H07 H07 H 0 1 N N N -2.046 6.583 64.722 -2.161 -0.294 1.099 H07 XFN 33 XFN H07A H07A H 0 0 N N N -1.839 6.331 66.471 -3.026 1.246 1.323 H07A XFN 34 XFN H08 H08 H 0 1 N N N 0.499 3.543 61.781 2.163 -0.291 -1.103 H08 XFN 35 XFN H08A H08A H 0 0 N N N 1.493 2.252 62.581 3.029 1.249 -1.322 H08A XFN 36 XFN H09 H09 H 0 1 N N N -1.399 1.836 61.698 3.467 1.350 1.116 H09 XFN 37 XFN H09A H09A H 0 0 N N N 0.012 1.493 60.643 2.602 -0.190 1.336 H09A XFN 38 XFN H14 H14 H 0 1 N N N -2.070 0.251 63.341 5.746 1.084 1.258 H14 XFN 39 XFN H16 H16 H 0 1 N N N 0.444 -3.122 64.174 7.621 -2.309 -0.541 H16 XFN 40 XFN HN17 HN17 H 0 0 N N N 2.997 -1.748 62.029 6.138 -3.904 -1.576 HN17 XFN 41 XFN HN1A HN1A H 0 0 N N N 2.892 -2.389 63.527 4.470 -3.707 -1.608 HN1A XFN 42 XFN H18 H18 H 0 1 N N N -2.683 -2.724 64.167 8.452 -0.411 1.814 H18 XFN 43 XFN H18A H18A H 0 0 N N N -1.553 -2.679 65.562 8.955 -0.348 0.108 H18A XFN 44 XFN H18B H18B H 0 0 N N N -2.604 -1.265 65.211 8.174 1.065 0.858 H18B XFN 45 XFN H34 H34 H 0 1 N N N 0.770 6.239 65.566 -3.469 1.352 -1.114 H34 XFN 46 XFN H34A H34A H 0 0 N N N 0.008 7.484 64.465 -2.604 -0.187 -1.339 H34A XFN 47 XFN H36 H36 H 0 1 N N N 1.205 6.781 67.886 -5.748 1.086 -1.253 H36 XFN 48 XFN H38 H38 H 0 1 N N N 0.923 10.906 68.962 -7.620 -2.311 0.543 H38 XFN 49 XFN HN41 HN41 H 0 0 N N N -0.730 11.550 65.821 -6.136 -3.903 1.580 HN41 XFN 50 XFN HN4A HN4A H 0 0 N N N -0.957 11.906 67.398 -4.467 -3.708 1.607 HN4A XFN 51 XFN H42 H42 H 0 1 N N N 2.912 8.639 69.730 -8.455 -0.407 -1.808 H42 XFN 52 XFN H42A H42A H 0 0 N N N 1.476 9.242 70.627 -8.955 -0.349 -0.101 H42A XFN 53 XFN H42B H42B H 0 0 N N N 1.596 7.504 70.185 -8.176 1.066 -0.849 H42B XFN 54 # 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 XFN C06 C01 DOUB Y N 1 XFN C01 C02 SING Y N 2 XFN C01 H01 SING N N 3 XFN C02 C03 DOUB Y N 4 XFN C02 N02 SING N N 5 XFN N02 HN02 SING N N 6 XFN N02 HN0A SING N N 7 XFN C04 C03 SING Y N 8 XFN C03 H03 SING N N 9 XFN C05 C04 DOUB Y N 10 XFN C04 C07 SING N N 11 XFN C06 C05 SING Y N 12 XFN C05 H05 SING N N 13 XFN C08 C06 SING N N 14 XFN C34 C07 SING N N 15 XFN C07 H07 SING N N 16 XFN C07 H07A SING N N 17 XFN C09 C08 SING N N 18 XFN C08 H08 SING N N 19 XFN C08 H08A SING N N 20 XFN C09 C13 SING N N 21 XFN C09 H09 SING N N 22 XFN C09 H09A SING N N 23 XFN N12 C11 DOUB Y N 24 XFN N17 C11 SING N N 25 XFN C11 C16 SING Y N 26 XFN N12 C13 SING Y N 27 XFN C13 C14 DOUB Y N 28 XFN C14 C15 SING Y N 29 XFN C14 H14 SING N N 30 XFN C16 C15 DOUB Y N 31 XFN C15 C18 SING N N 32 XFN C16 H16 SING N N 33 XFN N17 HN17 SING N N 34 XFN N17 HN1A SING N N 35 XFN C18 H18 SING N N 36 XFN C18 H18A SING N N 37 XFN C18 H18B SING N N 38 XFN C34 C35 SING N N 39 XFN C34 H34 SING N N 40 XFN C34 H34A SING N N 41 XFN N40 C35 DOUB Y N 42 XFN C35 C36 SING Y N 43 XFN C36 C37 DOUB Y N 44 XFN C36 H36 SING N N 45 XFN C38 C37 SING Y N 46 XFN C37 C42 SING N N 47 XFN C39 C38 DOUB Y N 48 XFN C38 H38 SING N N 49 XFN N40 C39 SING Y N 50 XFN N41 C39 SING N N 51 XFN N41 HN41 SING N N 52 XFN N41 HN4A SING N N 53 XFN C42 H42 SING N N 54 XFN C42 H42A SING N N 55 XFN C42 H42B SING N N 56 # 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 XFN SMILES ACDLabs 12.01 "n1c(N)cc(cc1CCc2cc(cc(N)c2)CCc3nc(N)cc(c3)C)C" XFN SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1" XFN SMILES CACTVS 3.370 "Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1" XFN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)N)CCc3cc(cc(n3)N)C" XFN SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)N)CCc3cc(cc(n3)N)C" XFN InChI InChI 1.03 "InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)" XFN InChIKey InChI 1.03 WZQDEYWNUPXXDO-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 XFN "SYSTEMATIC NAME" ACDLabs 12.01 "6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)" XFN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[2-[3-azanyl-5-[2-(6-azanyl-4-methyl-pyridin-2-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 XFN "Create component" 2010-05-27 RCSB XFN "Modify aromatic_flag" 2011-06-04 RCSB XFN "Modify descriptor" 2011-06-04 RCSB #