data_71S # _chem_comp.id 71S _chem_comp.name "6-[(2S)-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 71S _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 4CU1 _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 71S N22 N22 N 0 1 N N N -0.800 -1.874 64.718 5.110 3.509 0.189 N22 71S 1 71S C22 C22 C 0 1 Y N N -0.303 -1.693 63.476 5.300 2.149 -0.024 C22 71S 2 71S C23 C23 C 0 1 Y N N -0.129 -2.780 62.612 6.579 1.609 0.068 C23 71S 3 71S C24 C24 C 0 1 Y N N 0.387 -2.563 61.331 6.755 0.254 -0.146 C24 71S 4 71S C27 C27 C 0 1 N N N 0.567 -3.735 60.407 8.124 -0.370 -0.055 C27 71S 5 71S C25 C25 C 0 1 Y N N 0.721 -1.267 60.930 5.641 -0.519 -0.446 C25 71S 6 71S N21 N21 N 0 1 Y N N 0.024 -0.443 63.077 4.262 1.377 -0.307 N21 71S 7 71S C26 C26 C 0 1 Y N N 0.525 -0.214 61.837 4.401 0.082 -0.521 C26 71S 8 71S C28 C28 C 0 1 N N N 0.847 1.206 61.468 3.188 -0.752 -0.846 C28 71S 9 71S C29 C29 C 0 1 N N S -0.466 1.945 61.155 2.132 -0.563 0.245 C29 71S 10 71S C15 C15 C 0 1 Y N N -0.982 2.711 62.344 0.875 -1.299 -0.140 C15 71S 11 71S C14 C14 C 0 1 Y N N -2.237 2.324 62.830 0.898 -2.666 -0.342 C14 71S 12 71S N18 N18 N 0 1 N N N -1.203 3.901 59.598 3.818 -0.323 2.006 N18 71S 13 71S C12 C12 C 0 1 Y N N -2.166 3.958 64.496 -1.352 -2.696 -0.836 C12 71S 14 71S C16 C16 C 0 1 Y N N -0.292 3.777 62.987 -0.321 -0.613 -0.290 C16 71S 15 71S C11 C11 C 0 1 Y N N -0.910 4.418 64.064 -1.453 -1.332 -0.646 C11 71S 16 71S C09 C09 C 0 1 N N N -0.330 5.546 64.848 -2.775 -0.631 -0.827 C09 71S 17 71S C08 C08 C 0 1 N N N -0.936 6.740 64.856 -3.528 -0.612 0.505 C08 71S 18 71S C06 C06 C 0 1 Y N N -0.489 7.900 65.672 -4.851 0.089 0.324 C06 71S 19 71S N01 N01 N 0 1 Y N N -0.743 9.173 65.291 -4.878 1.311 -0.173 N01 71S 20 71S C02 C02 C 0 1 Y N N -0.420 10.247 66.045 -6.016 1.963 -0.350 C02 71S 21 71S N02 N02 N 0 1 N N N -0.698 11.474 65.553 -5.998 3.250 -0.876 N02 71S 22 71S C03 C03 C 0 1 Y N N 0.212 10.108 67.282 -7.230 1.373 -0.013 C03 71S 23 71S C04 C04 C 0 1 Y N N 0.478 8.805 67.704 -7.233 0.093 0.510 C04 71S 24 71S C05 C05 C 0 1 Y N N 0.113 7.703 66.910 -6.018 -0.559 0.675 C05 71S 25 71S C07 C07 C 0 1 N N N 1.126 8.576 69.041 -8.527 -0.582 0.888 C07 71S 26 71S C18 C18 C 0 1 N N N -0.266 2.781 59.874 2.662 -1.118 1.569 C18 71S 27 71S N11 N11 N 0 1 Y N N -2.803 2.947 63.882 -0.199 -3.316 -0.680 N11 71S 28 71S H221 H221 H 0 0 N N N -0.855 -0.993 65.187 5.867 4.078 0.400 H221 71S 29 71S H222 H222 H 0 0 N N N -1.714 -2.276 64.656 4.220 3.891 0.122 H222 71S 30 71S H23 H23 H 0 1 N N N -0.391 -3.778 62.932 7.424 2.240 0.303 H23 71S 31 71S H271 H271 H 0 0 N N N -0.351 -3.883 59.819 8.307 -0.697 0.968 H271 71S 32 71S H272 H272 H 0 0 N N N 1.410 -3.540 59.728 8.177 -1.227 -0.726 H272 71S 33 71S H273 H273 H 0 0 N N N 0.774 -4.639 60.998 8.877 0.364 -0.342 H273 71S 34 71S H25 H25 H 0 1 N N N 1.121 -1.080 59.944 5.744 -1.580 -0.619 H25 71S 35 71S H281 H281 H 0 0 N N N 1.358 1.700 62.308 2.778 -0.438 -1.806 H281 71S 36 71S H282 H282 H 0 0 N N N 1.499 1.219 60.582 3.473 -1.802 -0.898 H282 71S 37 71S H29 H29 H 0 1 N N N -1.214 1.175 60.916 1.912 0.498 0.359 H29 71S 38 71S H181 H181 H 0 0 N N N 0.746 3.210 59.922 1.879 -1.065 2.325 H181 71S 39 71S H182 H182 H 0 0 N N N -0.330 2.088 59.022 2.966 -2.156 1.433 H182 71S 40 71S H14 H14 H 0 1 N N N -2.762 1.510 62.352 1.824 -3.207 -0.223 H14 71S 41 71S H16 H16 H 0 1 N N N 0.687 4.084 62.650 -0.370 0.454 -0.134 H16 71S 42 71S HA1 HA1 H 0 1 N N N -0.948 4.346 58.739 3.579 0.654 2.077 HA1 71S 43 71S HB2 HB2 H 0 1 N N N -2.135 3.546 59.525 4.187 -0.670 2.878 HB2 71S 44 71S H12 H12 H 0 1 N N N -2.633 4.431 65.347 -2.229 -3.263 -1.113 H12 71S 45 71S H091 H091 H 0 0 N N N -0.277 5.211 65.894 -2.602 0.391 -1.161 H091 71S 46 71S H092 H092 H 0 0 N N N 0.687 5.709 64.463 -3.368 -1.162 -1.572 H092 71S 47 71S H081 H081 H 0 0 N N N -0.921 7.088 63.812 -3.702 -1.635 0.839 H081 71S 48 71S H082 H082 H 0 0 N N N -1.974 6.544 65.162 -2.935 -0.081 1.250 H082 71S 49 71S H05 H05 H 0 1 N N N 0.301 6.700 67.263 -5.987 -1.561 1.077 H05 71S 50 71S H021 H021 H 0 0 N N N -1.125 11.384 64.653 -5.154 3.665 -1.113 H021 71S 51 71S H022 H022 H 0 0 N N N -1.324 11.948 66.173 -6.830 3.732 -1.007 H022 71S 52 71S H03 H03 H 0 1 N N N 0.481 10.965 67.882 -8.157 1.908 -0.158 H03 71S 53 71S H071 H071 H 0 0 N N N 0.350 8.489 69.815 -8.914 -1.132 0.031 H071 71S 54 71S H072 H072 H 0 0 N N N 1.716 7.648 69.008 -8.349 -1.272 1.713 H072 71S 55 71S H073 H073 H 0 0 N N N 1.787 9.423 69.278 -9.253 0.171 1.195 H073 71S 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 71S N22 C22 SING N N 1 71S C22 C23 SING Y N 2 71S C22 N21 DOUB Y N 3 71S C23 C24 DOUB Y N 4 71S C24 C27 SING N N 5 71S C24 C25 SING Y N 6 71S C25 C26 DOUB Y N 7 71S N21 C26 SING Y N 8 71S C26 C28 SING N N 9 71S C28 C29 SING N N 10 71S C29 C15 SING N N 11 71S C29 C18 SING N N 12 71S C15 C14 SING Y N 13 71S C15 C16 DOUB Y N 14 71S C14 N11 DOUB Y N 15 71S N18 C18 SING N N 16 71S C12 C11 DOUB Y N 17 71S C12 N11 SING Y N 18 71S C16 C11 SING Y N 19 71S C11 C09 SING N N 20 71S C09 C08 SING N N 21 71S C08 C06 SING N N 22 71S C06 N01 DOUB Y N 23 71S C06 C05 SING Y N 24 71S N01 C02 SING Y N 25 71S C02 N02 SING N N 26 71S C02 C03 DOUB Y N 27 71S C03 C04 SING Y N 28 71S C04 C05 DOUB Y N 29 71S C04 C07 SING N N 30 71S N22 H221 SING N N 31 71S N22 H222 SING N N 32 71S C23 H23 SING N N 33 71S C27 H271 SING N N 34 71S C27 H272 SING N N 35 71S C27 H273 SING N N 36 71S C25 H25 SING N N 37 71S C28 H281 SING N N 38 71S C28 H282 SING N N 39 71S C29 H29 SING N N 40 71S C18 H181 SING N N 41 71S C18 H182 SING N N 42 71S C14 H14 SING N N 43 71S C16 H16 SING N N 44 71S N18 HA1 SING N N 45 71S N18 HB2 SING N N 46 71S C12 H12 SING N N 47 71S C09 H091 SING N N 48 71S C09 H092 SING N N 49 71S C08 H081 SING N N 50 71S C08 H082 SING N N 51 71S C05 H05 SING N N 52 71S N02 H021 SING N N 53 71S N02 H022 SING N N 54 71S C03 H03 SING N N 55 71S C07 H071 SING N N 56 71S C07 H072 SING N N 57 71S 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 71S SMILES ACDLabs 12.01 "n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc(c3)C)CN)C" 71S 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-/m1/s1" 71S InChIKey InChI 1.03 HKLFDCGBVFYQPQ-QGZVFWFLSA-N 71S SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1" 71S SMILES CACTVS 3.385 "Cc1cc(N)nc(CCc2cncc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1" 71S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)[C@H](Cc3cc(cc(n3)N)C)CN" 71S 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 71S "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine" 71S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-[5-[(2S)-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 71S "Create component" 2014-03-15 EBI 71S "Initial release" 2014-05-07 RCSB #