data_7S7 # _chem_comp.id 7S7 _chem_comp.name "6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)propyl)-4-methylpyridin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-15 _chem_comp.pdbx_modified_date 2014-05-02 _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 376.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7S7 _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 4CTV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7S7 N22 N22 N 0 1 N N N 10.672 -1.925 58.209 4.716 3.448 1.000 N22 7S7 1 7S7 C22 C22 C 0 1 Y N N 11.286 -0.903 58.852 4.957 2.234 0.367 C22 7S7 2 7S7 C23 C23 C 0 1 Y N N 10.723 -0.240 59.936 6.264 1.859 0.071 C23 7S7 3 7S7 C24 C24 C 0 1 Y N N 11.374 0.822 60.565 6.489 0.649 -0.559 C24 7S7 4 7S7 C27 C27 C 0 1 N N N 10.839 1.613 61.739 7.889 0.205 -0.897 C27 7S7 5 7S7 C25 C25 C 0 1 Y N N 12.719 1.076 60.189 5.396 -0.149 -0.873 C25 7S7 6 7S7 N21 N21 N 0 1 Y N N 12.595 -0.606 58.483 3.942 1.444 0.056 N21 7S7 7 7S7 C26 C26 C 0 1 Y N N 13.281 0.390 59.110 4.127 0.286 -0.550 C26 7S7 8 7S7 C20 C20 C 0 1 N N N 14.743 0.712 58.713 2.937 -0.575 -0.889 C20 7S7 9 7S7 C17 C17 C 0 1 N N R 14.889 1.330 57.355 2.115 -0.830 0.377 C17 7S7 10 7S7 C18 C18 C 0 1 N N N 16.168 0.784 56.620 2.943 -1.654 1.365 C18 7S7 11 7S7 N19 N19 N 0 1 N N N 16.050 -0.587 56.034 4.104 -0.868 1.806 N19 7S7 12 7S7 C16 C16 C 0 1 Y N N 14.842 2.820 57.557 0.862 -1.586 0.018 C16 7S7 13 7S7 N11 N11 N 0 1 Y N N 15.966 3.579 57.422 -0.258 -0.925 -0.199 N11 7S7 14 7S7 C15 C15 C 0 1 Y N N 13.620 3.460 57.860 0.902 -2.964 -0.085 C15 7S7 15 7S7 C14 C14 C 0 1 Y N N 13.604 4.857 58.048 -0.257 -3.650 -0.415 C14 7S7 16 7S7 C13 C13 C 0 1 Y N N 14.800 5.595 57.918 -1.416 -2.921 -0.632 C13 7S7 17 7S7 C12 C12 C 0 1 Y N N 15.983 4.934 57.589 -1.378 -1.544 -0.516 C12 7S7 18 7S7 C09 C09 C 0 1 N N N 17.288 5.720 57.420 -2.631 -0.742 -0.754 C09 7S7 19 7S7 C08 C08 C 0 1 N N N 17.947 5.463 56.042 -3.453 -0.684 0.535 C08 7S7 20 7S7 C06 C06 C 0 1 Y N N 18.303 6.794 55.415 -4.706 0.119 0.297 C06 7S7 21 7S7 N01 N01 N 0 1 Y N N 17.336 7.733 55.344 -4.613 1.346 -0.177 N01 7S7 22 7S7 C02 C02 C 0 1 Y N N 17.528 8.963 54.801 -5.687 2.087 -0.402 C02 7S7 23 7S7 N02 N02 N 0 1 N N N 16.481 9.853 54.776 -5.542 3.376 -0.902 N02 7S7 24 7S7 C03 C03 C 0 1 Y N N 18.800 9.289 54.294 -6.959 1.587 -0.142 C03 7S7 25 7S7 C04 C04 C 0 1 Y N N 19.819 8.334 54.360 -7.088 0.303 0.356 C04 7S7 26 7S7 C05 C05 C 0 1 Y N N 19.581 7.074 54.920 -5.937 -0.442 0.572 C05 7S7 27 7S7 C07 C07 C 0 1 N N N 21.187 8.666 53.811 -8.448 -0.275 0.651 C07 7S7 28 7S7 H221 H221 H 0 0 N N N 11.298 -2.320 57.536 5.457 4.029 1.234 H221 7S7 29 7S7 H222 H222 H 0 0 N N N 10.410 -2.626 58.872 3.807 3.716 1.205 H222 7S7 30 7S7 H23 H23 H 0 1 N N N 9.757 -0.555 60.301 7.091 2.504 0.330 H23 7S7 31 7S7 H271 H271 H 0 0 N N N 11.085 1.092 62.676 8.300 -0.365 -0.063 H271 7S7 32 7S7 H272 H272 H 0 0 N N N 11.296 2.614 61.745 7.866 -0.421 -1.789 H272 7S7 33 7S7 H273 H273 H 0 0 N N N 9.747 1.709 61.649 8.513 1.079 -1.082 H273 7S7 34 7S7 H25 H25 H 0 1 N N N 13.307 1.798 60.736 5.538 -1.099 -1.366 H25 7S7 35 7S7 H201 H201 H 0 0 N N N 15.156 1.410 59.456 2.318 -0.065 -1.627 H201 7S7 36 7S7 H202 H202 H 0 0 N N N 15.319 -0.225 58.729 3.280 -1.525 -1.296 H202 7S7 37 7S7 H17 H17 H 0 1 N N N 14.017 1.040 56.751 1.847 0.123 0.834 H17 7S7 38 7S7 H181 H181 H 0 0 N N N 16.410 1.480 55.803 2.329 -1.911 2.228 H181 7S7 39 7S7 H182 H182 H 0 0 N N N 16.994 0.770 57.346 3.287 -2.567 0.878 H182 7S7 40 7S7 H191 H191 H 0 0 N N N 16.912 -0.837 55.593 3.814 0.013 2.203 H191 7S7 41 7S7 H192 H192 H 0 0 N N N 15.845 -1.243 56.760 4.667 -1.391 2.460 H192 7S7 42 7S7 H15 H15 H 0 1 N N N 12.709 2.886 57.947 1.823 -3.499 0.090 H15 7S7 43 7S7 H14 H14 H 0 1 N N N 12.680 5.361 58.291 -0.256 -4.726 -0.503 H14 7S7 44 7S7 H13 H13 H 0 1 N N N 14.799 6.664 58.072 -2.337 -3.422 -0.891 H13 7S7 45 7S7 H091 H091 H 0 0 N N N 17.070 6.794 57.515 -2.362 0.269 -1.059 H091 7S7 46 7S7 H092 H092 H 0 0 N N N 17.990 5.417 58.211 -3.221 -1.214 -1.540 H092 7S7 47 7S7 H081 H081 H 0 0 N N N 18.858 4.861 56.175 -3.722 -1.695 0.840 H081 7S7 48 7S7 H082 H082 H 0 0 N N N 17.243 4.924 55.391 -2.863 -0.212 1.321 H082 7S7 49 7S7 H05 H05 H 0 1 N N N 20.366 6.334 54.969 -6.004 -1.450 0.956 H05 7S7 50 7S7 H021 H021 H 0 0 N N N 15.675 9.432 55.192 -4.657 3.729 -1.085 H021 7S7 51 7S7 H022 H022 H 0 0 N N N 16.730 10.675 55.289 -6.326 3.923 -1.068 H022 7S7 52 7S7 H03 H03 H 0 1 N N N 18.986 10.261 53.861 -7.833 2.194 -0.326 H03 7S7 53 7S7 H071 H071 H 0 0 N N N 21.804 9.110 54.606 -8.828 -0.781 -0.236 H071 7S7 54 7S7 H072 H072 H 0 0 N N N 21.667 7.747 53.444 -8.369 -0.989 1.470 H072 7S7 55 7S7 H073 H073 H 0 0 N N N 21.086 9.383 52.983 -9.130 0.527 0.933 H073 7S7 56 # 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 7S7 N22 C22 SING N N 1 7S7 C22 C23 SING Y N 2 7S7 C22 N21 DOUB Y N 3 7S7 C23 C24 DOUB Y N 4 7S7 C24 C27 SING N N 5 7S7 C24 C25 SING Y N 6 7S7 C25 C26 DOUB Y N 7 7S7 N21 C26 SING Y N 8 7S7 C26 C20 SING N N 9 7S7 C20 C17 SING N N 10 7S7 C17 C18 SING N N 11 7S7 C17 C16 SING N N 12 7S7 C18 N19 SING N N 13 7S7 C16 N11 DOUB Y N 14 7S7 C16 C15 SING Y N 15 7S7 N11 C12 SING Y N 16 7S7 C15 C14 DOUB Y N 17 7S7 C14 C13 SING Y N 18 7S7 C13 C12 DOUB Y N 19 7S7 C12 C09 SING N N 20 7S7 C09 C08 SING N N 21 7S7 C08 C06 SING N N 22 7S7 C06 N01 DOUB Y N 23 7S7 C06 C05 SING Y N 24 7S7 N01 C02 SING Y N 25 7S7 C02 N02 SING N N 26 7S7 C02 C03 DOUB Y N 27 7S7 C03 C04 SING Y N 28 7S7 C04 C05 DOUB Y N 29 7S7 C04 C07 SING N N 30 7S7 N22 H221 SING N N 31 7S7 N22 H222 SING N N 32 7S7 C23 H23 SING N N 33 7S7 C27 H271 SING N N 34 7S7 C27 H272 SING N N 35 7S7 C27 H273 SING N N 36 7S7 C25 H25 SING N N 37 7S7 C20 H201 SING N N 38 7S7 C20 H202 SING N N 39 7S7 C17 H17 SING N N 40 7S7 C18 H181 SING N N 41 7S7 C18 H182 SING N N 42 7S7 N19 H191 SING N N 43 7S7 N19 H192 SING N N 44 7S7 C15 H15 SING N N 45 7S7 C14 H14 SING N N 46 7S7 C13 H13 SING N N 47 7S7 C09 H091 SING N N 48 7S7 C09 H092 SING N N 49 7S7 C08 H081 SING N N 50 7S7 C08 H082 SING N N 51 7S7 C05 H05 SING N N 52 7S7 N02 H021 SING N N 53 7S7 N02 H022 SING N N 54 7S7 C03 H03 SING N N 55 7S7 C07 H071 SING N N 56 7S7 C07 H072 SING N N 57 7S7 C07 H073 SING N N 58 # 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 7S7 SMILES ACDLabs 12.01 "n1c(N)cc(cc1CCc2nc(ccc2)C(Cc3nc(N)cc(c3)C)CN)C" 7S7 InChI InChI 1.03 "InChI=1S/C22H28N6/c1-14-8-18(27-21(24)10-14)7-6-17-4-3-5-20(26-17)16(13-23)12-19-9-15(2)11-22(25)28-19/h3-5,8-11,16H,6-7,12-13,23H2,1-2H3,(H2,24,27)(H2,25,28)/t16-/m1/s1" 7S7 InChIKey InChI 1.03 HDTLSUGSWFASAI-MRXNPFEDSA-N 7S7 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc(CCc2cccc(n2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1" 7S7 SMILES CACTVS 3.385 "Cc1cc(N)nc(CCc2cccc(n2)[CH](CN)Cc3cc(C)cc(N)n3)c1" 7S7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cccc(n2)[C@H](Cc3cc(cc(n3)N)C)CN" 7S7 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cccc(n2)C(Cc3cc(cc(n3)N)C)CN" # 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 7S7 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2R)-3-amino-2-{6-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-2-yl}propyl]-4-methylpyridin-2-amine" 7S7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-[6-[(2R)-1-azanyl-3-(6-azanyl-4-methyl-pyridin-2-yl)propan-2-yl]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 7S7 "Create component" 2014-03-15 EBI 7S7 "Initial release" 2014-05-07 RCSB #