data_S71 # _chem_comp.id S71 _chem_comp.name "(R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-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 S71 _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 4CTW _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 S71 N22 N22 N 0 1 N N N 16.121 9.873 54.714 7.106 -0.055 -1.435 N22 S71 1 S71 C22 C22 C 0 1 Y N N 17.301 9.194 54.724 6.206 0.552 -0.567 C22 S71 2 S71 C23 C23 C 0 1 Y N N 18.439 9.767 54.111 6.460 1.837 -0.100 C23 S71 3 S71 C24 C24 C 0 1 Y N N 19.653 9.085 54.119 5.556 2.430 0.763 C24 S71 4 S71 C27 C27 C 0 1 N N N 20.882 9.694 53.465 5.793 3.821 1.292 C27 S71 5 S71 C25 C25 C 0 1 Y N N 19.735 7.844 54.762 4.424 1.714 1.131 C25 S71 6 S71 N21 N21 N 0 1 Y N N 17.407 7.993 55.335 5.112 -0.096 -0.198 N21 S71 7 S71 C26 C26 C 0 1 Y N N 18.597 7.305 55.358 4.235 0.442 0.628 C26 S71 8 S71 C20 C20 C 0 1 N N N 18.722 5.958 56.045 3.008 -0.339 1.024 C20 S71 9 S71 C17 C17 C 0 1 N N R 17.799 4.940 55.402 2.261 -0.785 -0.235 C17 S71 10 S71 C18 C18 C 0 1 N N N 18.060 4.733 53.904 3.130 -1.767 -1.023 C18 S71 11 S71 N19 N19 N 0 1 N N N 17.623 3.422 53.491 2.464 -2.103 -2.288 N19 S71 12 S71 C15 C15 C 0 1 Y N N 17.774 3.695 56.231 0.972 -1.459 0.160 C15 S71 13 S71 C16 C16 C 0 1 Y N N 18.840 2.803 56.313 0.988 -2.592 0.951 C16 S71 14 S71 N11 N11 N 0 1 Y N N 18.722 1.708 57.078 -0.135 -3.188 1.300 N11 S71 15 S71 C12 C12 C 0 1 Y N N 17.595 1.448 57.790 -1.311 -2.732 0.913 C12 S71 16 S71 C14 C14 C 0 1 Y N N 16.597 3.463 56.959 -0.245 -0.948 -0.262 C14 S71 17 S71 C13 C13 C 0 1 Y N N 16.503 2.318 57.734 -1.405 -1.605 0.121 C13 S71 18 S71 C09 C09 C 0 1 N N N 15.231 2.062 58.531 -2.753 -1.091 -0.318 C09 S71 19 S71 C08 C08 C 0 1 N N N 14.469 0.882 57.975 -3.279 -0.093 0.715 C08 S71 20 S71 C06 C06 C 0 1 Y N N 13.099 0.631 58.621 -4.626 0.421 0.277 C06 S71 21 S71 C05 C05 C 0 1 Y N N 12.521 1.399 59.646 -5.707 0.312 1.130 C05 S71 22 S71 C04 C04 C 0 1 Y N N 11.259 1.015 60.163 -6.946 0.788 0.721 C04 S71 23 S71 C07 C07 C 0 1 N N N 10.599 1.824 61.260 -8.147 0.686 1.626 C07 S71 24 S71 N01 N01 N 0 1 Y N N 12.432 -0.457 58.173 -4.757 0.973 -0.914 N01 S71 25 S71 C02 C02 C 0 1 Y N N 11.221 -0.837 58.640 -5.921 1.438 -1.340 C02 S71 26 S71 N02 N02 N 0 1 N N N 10.652 -1.940 58.105 -6.013 2.012 -2.603 N02 S71 27 S71 C03 C03 C 0 1 Y N N 10.610 -0.114 59.665 -7.053 1.357 -0.535 C03 S71 28 S71 H221 H221 H 0 0 N N N 15.428 9.345 55.204 7.907 0.417 -1.712 H221 S71 29 S71 H222 H222 H 0 0 N N N 16.243 10.759 55.161 6.935 -0.953 -1.761 H222 S71 30 S71 H23 H23 H 0 1 N N N 18.367 10.734 53.636 7.351 2.365 -0.406 H23 S71 31 S71 H271 H271 H 0 0 N N N 21.423 10.308 54.200 5.342 4.548 0.618 H271 S71 32 S71 H272 H272 H 0 0 N N N 21.540 8.891 53.103 5.344 3.915 2.281 H272 S71 33 S71 H273 H273 H 0 0 N N N 20.572 10.324 52.618 6.865 4.005 1.361 H273 S71 34 S71 H25 H25 H 0 1 N N N 20.673 7.309 54.796 3.698 2.148 1.803 H25 S71 35 S71 H201 H201 H 0 0 N N N 19.761 5.606 55.963 3.306 -1.215 1.600 H201 S71 36 S71 H202 H202 H 0 0 N N N 18.455 6.068 57.106 2.356 0.290 1.630 H202 S71 37 S71 H17 H17 H 0 1 N N N 16.788 5.369 55.469 2.041 0.084 -0.854 H17 S71 38 S71 H181 H181 H 0 0 N N N 17.510 5.495 53.332 4.097 -1.310 -1.231 H181 S71 39 S71 H182 H182 H 0 0 N N N 19.137 4.834 53.707 3.276 -2.675 -0.437 H182 S71 40 S71 H191 H191 H 0 0 N N N 17.800 3.304 52.514 3.019 -2.751 -2.828 H191 S71 41 S71 H192 H192 H 0 0 N N N 18.123 2.726 54.007 1.538 -2.469 -2.124 H192 S71 42 S71 H16 H16 H 0 1 N N N 19.752 2.991 55.766 1.933 -2.995 1.288 H16 S71 43 S71 H14 H14 H 0 1 N N N 15.778 4.165 56.916 -0.289 -0.062 -0.878 H14 S71 44 S71 H12 H12 H 0 1 N N N 17.542 0.561 58.405 -2.210 -3.247 1.219 H12 S71 45 S71 H091 H091 H 0 0 N N N 15.498 1.856 59.578 -2.656 -0.597 -1.284 H091 S71 46 S71 H092 H092 H 0 0 N N N 14.592 2.956 58.485 -3.449 -1.925 -0.404 H092 S71 47 S71 H081 H081 H 0 0 N N N 14.313 1.053 56.900 -3.375 -0.587 1.682 H081 S71 48 S71 H082 H082 H 0 0 N N N 15.084 -0.019 58.118 -2.583 0.742 0.802 H082 S71 49 S71 H05 H05 H 0 1 N N N 13.031 2.269 60.034 -5.590 -0.138 2.104 H05 S71 50 S71 H071 H071 H 0 0 N N N 9.968 2.606 60.811 -8.214 1.583 2.242 H071 S71 51 S71 H072 H072 H 0 0 N N N 9.977 1.162 61.880 -9.049 0.591 1.022 H072 S71 52 S71 H073 H073 H 0 0 N N N 11.373 2.292 61.886 -8.045 -0.189 2.268 H073 S71 53 S71 H03 H03 H 0 1 N N N 9.655 -0.422 60.064 -8.002 1.736 -0.885 H03 S71 54 S71 H021 H021 H 0 0 N N N 11.256 -2.322 57.406 -5.227 2.071 -3.167 H021 S71 55 S71 H022 H022 H 0 0 N N N 10.503 -2.620 58.823 -6.864 2.354 -2.919 H022 S71 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 S71 N22 C22 SING N N 1 S71 C22 C23 SING Y N 2 S71 C22 N21 DOUB Y N 3 S71 C23 C24 DOUB Y N 4 S71 C24 C27 SING N N 5 S71 C24 C25 SING Y N 6 S71 C25 C26 DOUB Y N 7 S71 N21 C26 SING Y N 8 S71 C26 C20 SING N N 9 S71 C20 C17 SING N N 10 S71 C17 C18 SING N N 11 S71 C17 C15 SING N N 12 S71 C18 N19 SING N N 13 S71 C15 C16 SING Y N 14 S71 C15 C14 DOUB Y N 15 S71 C16 N11 DOUB Y N 16 S71 N11 C12 SING Y N 17 S71 C12 C13 DOUB Y N 18 S71 C14 C13 SING Y N 19 S71 C13 C09 SING N N 20 S71 C09 C08 SING N N 21 S71 C08 C06 SING N N 22 S71 C06 C05 SING Y N 23 S71 C06 N01 DOUB Y N 24 S71 C05 C04 DOUB Y N 25 S71 C04 C07 SING N N 26 S71 C04 C03 SING Y N 27 S71 N01 C02 SING Y N 28 S71 C02 N02 SING N N 29 S71 C02 C03 DOUB Y N 30 S71 N22 H221 SING N N 31 S71 N22 H222 SING N N 32 S71 C23 H23 SING N N 33 S71 C27 H271 SING N N 34 S71 C27 H272 SING N N 35 S71 C27 H273 SING N N 36 S71 C25 H25 SING N N 37 S71 C20 H201 SING N N 38 S71 C20 H202 SING N N 39 S71 C17 H17 SING N N 40 S71 C18 H181 SING N N 41 S71 C18 H182 SING N N 42 S71 N19 H191 SING N N 43 S71 N19 H192 SING N N 44 S71 C16 H16 SING N N 45 S71 C14 H14 SING N N 46 S71 C12 H12 SING N N 47 S71 C09 H091 SING N N 48 S71 C09 H092 SING N N 49 S71 C08 H081 SING N N 50 S71 C08 H082 SING N N 51 S71 C05 H05 SING N N 52 S71 C07 H071 SING N N 53 S71 C07 H072 SING N N 54 S71 C07 H073 SING N N 55 S71 C03 H03 SING N N 56 S71 N02 H021 SING N N 57 S71 N02 H022 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 S71 SMILES ACDLabs 12.01 "n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc(c3)C)CN)C" S71 InChI InChI 1.03 "InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m0/s1" S71 InChIKey InChI 1.03 HKLFDCGBVFYQPQ-KRWDZBQOSA-N S71 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc3cc(C)cc(N)n3)c1" S71 SMILES CACTVS 3.385 "Cc1cc(N)nc(CCc2cncc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1" S71 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)[C@@H](Cc3cc(cc(n3)N)C)CN" S71 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)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 S71 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2R)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine" S71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-[5-[(2R)-1-azanyl-3-(6-azanyl-4-methyl-pyridin-2-yl)propan-2-yl]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 S71 "Create component" 2014-03-15 EBI S71 "Initial release" 2014-05-07 RCSB #