data_S20 # _chem_comp.id S20 _chem_comp.name "(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-17 _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 362.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S20 _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 4CTR _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 S20 C1 C1 C 0 1 Y N N 7.899 2.928 24.958 -0.129 1.157 -0.559 C1 S20 1 S20 C2 C2 C 0 1 Y N N 6.585 2.802 25.408 -1.322 1.808 -0.306 C2 S20 2 S20 C3 C3 C 0 1 Y N N 5.994 1.534 25.542 -1.313 3.101 0.183 C3 S20 3 S20 C4 C4 C 0 1 Y N N 6.696 0.368 25.233 -0.112 3.743 0.419 C4 S20 4 S20 C5 C5 C 0 1 Y N N 8.010 0.486 24.778 1.081 3.091 0.167 C5 S20 5 S20 C6 C6 C 0 1 Y N N 8.613 1.756 24.643 1.072 1.799 -0.323 C6 S20 6 S20 N11 N11 N 0 1 Y N N 3.205 4.809 27.585 -5.412 0.356 0.005 N11 S20 7 S20 C12 C12 C 0 1 Y N N 1.868 4.698 27.770 -6.581 -0.217 -0.234 C12 S20 8 S20 N12 N12 N 0 1 N N N 1.130 5.828 27.877 -7.644 0.552 -0.692 N12 S20 9 S20 C13 C13 C 0 1 Y N N 1.257 3.439 27.850 -6.755 -1.583 -0.031 C13 S20 10 S20 C14 C14 C 0 1 Y N N 2.036 2.284 27.738 -5.689 -2.336 0.425 C14 S20 11 S20 C15 C15 C 0 1 Y N N 3.418 2.426 27.552 -4.479 -1.697 0.664 C15 S20 12 S20 C16 C16 C 0 1 Y N N 3.988 3.709 27.476 -4.377 -0.338 0.441 C16 S20 13 S20 C17 C17 C 0 1 N N N 1.386 0.920 27.819 -5.836 -3.818 0.658 C17 S20 14 S20 C18 C18 C 0 1 N N N 5.477 3.910 27.272 -3.068 0.361 0.698 C18 S20 15 S20 C19 C19 C 0 1 N N N 5.799 4.034 25.778 -2.632 1.108 -0.563 C19 S20 16 S20 N21 N21 N 0 1 Y N N 13.161 -0.014 23.827 4.072 -1.305 -0.541 N21 S20 17 S20 C22 C22 C 0 1 Y N N 14.393 0.061 23.295 5.131 -2.041 -0.838 C22 S20 18 S20 N22 N22 N 0 1 N N N 15.373 -0.715 23.801 5.038 -3.015 -1.825 N22 S20 19 S20 C23 C23 C 0 1 Y N N 14.635 0.916 22.224 6.337 -1.849 -0.170 C23 S20 20 S20 C24 C24 C 0 1 Y N N 13.607 1.700 21.722 6.415 -0.876 0.809 C24 S20 21 S20 C25 C25 C 0 1 Y N N 12.323 1.611 22.280 5.281 -0.125 1.090 C25 S20 22 S20 C26 C26 C 0 1 Y N N 12.119 0.731 23.366 4.118 -0.370 0.389 C26 S20 23 S20 C27 C27 C 0 1 N N N 13.902 2.602 20.542 7.702 -0.637 1.556 C27 S20 24 S20 C28 C28 C 0 1 N N N 10.769 0.558 24.065 2.884 0.442 0.690 C28 S20 25 S20 C29 C29 C 0 1 N N S 10.009 1.882 24.152 2.373 1.089 -0.599 C29 S20 26 S20 O29 O29 O 0 1 N N N 10.724 2.796 24.980 3.337 2.029 -1.075 O29 S20 27 S20 H1 H1 H 0 1 N N N 8.357 3.900 24.854 -0.136 0.145 -0.937 H1 S20 28 S20 H3 H3 H 0 1 N N N 4.975 1.460 25.892 -2.245 3.610 0.380 H3 S20 29 S20 H4 H4 H 0 1 N N N 6.234 -0.602 25.343 -0.105 4.753 0.800 H4 S20 30 S20 H5 H5 H 0 1 N N N 8.571 -0.402 24.527 2.020 3.592 0.351 H5 S20 31 S20 HN12 HN12 H 0 0 N N N 1.728 6.626 27.797 -7.527 1.504 -0.836 HN12 S20 32 S20 HN1A HN1A H 0 0 N N N 0.446 5.850 27.148 -8.503 0.137 -0.869 HN1A S20 33 S20 H13 H13 H 0 1 N N N 0.190 3.362 27.997 -7.710 -2.048 -0.227 H13 S20 34 S20 H15 H15 H 0 1 N N N 4.045 1.550 27.467 -3.628 -2.257 1.021 H15 S20 35 S20 H17 H17 H 0 1 N N N 1.089 0.594 26.811 -5.585 -4.356 -0.256 H17 S20 36 S20 H17A H17A H 0 0 N N N 2.100 0.198 28.242 -5.165 -4.128 1.459 H17A S20 37 S20 H17B H17B H 0 0 N N N 0.496 0.976 28.463 -6.865 -4.041 0.939 H17B S20 38 S20 H18 H18 H 0 1 N N N 5.793 4.828 27.788 -3.189 1.070 1.517 H18 S20 39 S20 H18A H18A H 0 0 N N N 6.020 3.049 27.690 -2.309 -0.375 0.965 H18A S20 40 S20 H19 H19 H 0 1 N N N 6.398 4.938 25.592 -3.390 1.844 -0.830 H19 S20 41 S20 H19A H19A H 0 0 N N N 4.870 4.083 25.191 -2.510 0.399 -1.382 H19A S20 42 S20 HN22 HN22 H 0 0 N N N 15.008 -1.268 24.549 4.200 -3.153 -2.293 HN22 S20 43 S20 HN2A HN2A H 0 0 N N N 15.726 -1.316 23.084 5.811 -3.557 -2.046 HN2A S20 44 S20 H23 H23 H 0 1 N N N 15.620 0.969 21.785 7.199 -2.451 -0.414 H23 S20 45 S20 H25 H25 H 0 1 N N N 11.509 2.202 21.888 5.309 0.642 1.850 H25 S20 46 S20 H27 H27 H 0 1 N N N 13.725 2.052 19.606 8.295 0.111 1.028 H27 S20 47 S20 H27A H27A H 0 0 N N N 13.243 3.482 20.580 7.478 -0.280 2.561 H27A S20 48 S20 H27B H27B H 0 0 N N N 14.952 2.928 20.583 8.265 -1.568 1.618 H27B S20 49 S20 H28 H28 H 0 1 N N N 10.164 -0.165 23.499 2.112 -0.209 1.101 H28 S20 50 S20 H28A H28A H 0 0 N N N 10.940 0.176 25.082 3.128 1.219 1.414 H28A S20 51 S20 H29 H29 H 0 1 N N N 9.967 2.297 23.134 2.213 0.318 -1.354 H29 S20 52 S20 HO29 HO29 H 0 0 N N N 11.617 2.877 24.666 3.529 2.745 -0.454 HO29 S20 53 # 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 S20 C1 C2 DOUB Y N 1 S20 C1 C6 SING Y N 2 S20 C2 C3 SING Y N 3 S20 C2 C19 SING N N 4 S20 C3 C4 DOUB Y N 5 S20 C4 C5 SING Y N 6 S20 C5 C6 DOUB Y N 7 S20 C6 C29 SING N N 8 S20 N11 C12 DOUB Y N 9 S20 N11 C16 SING Y N 10 S20 C12 N12 SING N N 11 S20 C12 C13 SING Y N 12 S20 C13 C14 DOUB Y N 13 S20 C14 C15 SING Y N 14 S20 C14 C17 SING N N 15 S20 C15 C16 DOUB Y N 16 S20 C16 C18 SING N N 17 S20 C18 C19 SING N N 18 S20 N21 C22 DOUB Y N 19 S20 N21 C26 SING Y N 20 S20 C22 N22 SING N N 21 S20 C22 C23 SING Y N 22 S20 C23 C24 DOUB Y N 23 S20 C24 C25 SING Y N 24 S20 C24 C27 SING N N 25 S20 C25 C26 DOUB Y N 26 S20 C26 C28 SING N N 27 S20 C28 C29 SING N N 28 S20 C29 O29 SING N N 29 S20 C1 H1 SING N N 30 S20 C3 H3 SING N N 31 S20 C4 H4 SING N N 32 S20 C5 H5 SING N N 33 S20 N12 HN12 SING N N 34 S20 N12 HN1A SING N N 35 S20 C13 H13 SING N N 36 S20 C15 H15 SING N N 37 S20 C17 H17 SING N N 38 S20 C17 H17A SING N N 39 S20 C17 H17B SING N N 40 S20 C18 H18 SING N N 41 S20 C18 H18A SING N N 42 S20 C19 H19 SING N N 43 S20 C19 H19A SING N N 44 S20 N22 HN22 SING N N 45 S20 N22 HN2A SING N N 46 S20 C23 H23 SING N N 47 S20 C25 H25 SING N N 48 S20 C27 H27 SING N N 49 S20 C27 H27A SING N N 50 S20 C27 H27B SING N N 51 S20 C28 H28 SING N N 52 S20 C28 H28A SING N N 53 S20 C29 H29 SING N N 54 S20 O29 HO29 SING N N 55 # 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 S20 SMILES ACDLabs 12.01 "n1c(N)cc(cc1CCc2cccc(c2)C(O)Cc3nc(N)cc(c3)C)C" S20 InChI InChI 1.03 "InChI=1S/C22H26N4O/c1-14-8-18(25-21(23)10-14)7-6-16-4-3-5-17(12-16)20(27)13-19-9-15(2)11-22(24)26-19/h3-5,8-12,20,27H,6-7,13H2,1-2H3,(H2,23,25)(H2,24,26)/t20-/m0/s1" S20 InChIKey InChI 1.03 UYRPOLYEPACPCW-FQEVSTJZSA-N S20 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc(CCc2cccc(c2)[C@@H](O)Cc3cc(C)cc(N)n3)c1" S20 SMILES CACTVS 3.385 "Cc1cc(N)nc(CCc2cccc(c2)[CH](O)Cc3cc(C)cc(N)n3)c1" S20 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)N)C)O" S20 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)O" # 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 S20 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol" S20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S)-2-(6-azanyl-4-methyl-pyridin-2-yl)-1-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]phenyl]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S20 "Create component" 2014-03-17 EBI S20 "Initial release" 2014-05-07 RCSB #