data_AG0 # _chem_comp.id AG0 _chem_comp.name "(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-12 _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 503.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AG0 _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 3FRZ _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 AG0 O19 O19 O 0 1 N N N 44.391 15.173 53.405 -1.162 0.686 -2.196 O19 AG0 1 AG0 C17 C17 C 0 1 N N N 43.327 14.642 53.393 -0.743 0.791 -1.059 C17 AG0 2 AG0 C18 C18 C 0 1 N N N 43.087 13.525 52.485 -0.959 -0.252 -0.127 C18 AG0 3 AG0 C13 C13 C 0 1 N N N 41.838 12.923 52.513 -0.521 -0.136 1.139 C13 AG0 4 AG0 O20 O20 O 0 1 N N N 41.584 11.892 51.695 -0.725 -1.137 2.018 O20 AG0 5 AG0 C1 C1 C 0 1 N N N 44.262 13.023 51.563 -1.684 -1.502 -0.557 C1 AG0 6 AG0 C9 C9 C 0 1 Y N N 44.541 13.879 50.334 -3.170 -1.295 -0.412 C9 AG0 7 AG0 N8 N8 N 0 1 Y N N 45.729 14.077 49.825 -3.961 -0.819 -1.343 N8 AG0 8 AG0 N10 N10 N 0 1 Y N N 43.534 14.569 49.635 -3.878 -1.571 0.675 N10 AG0 9 AG0 C4 C4 C 0 1 Y N N 44.159 15.160 48.694 -5.155 -1.271 0.468 C4 AG0 10 AG0 N5 N5 N 0 1 Y N N 45.479 14.847 48.820 -5.255 -0.787 -0.806 N5 AG0 11 AG0 C6 C6 C 0 1 Y N N 46.337 15.388 47.944 -6.461 -0.396 -1.298 C6 AG0 12 AG0 C7 C7 C 0 1 Y N N 45.885 16.223 46.955 -7.559 -0.493 -0.505 C7 AG0 13 AG0 C12 C12 C 0 1 N N N 47.795 15.041 48.097 -6.577 0.139 -2.702 C12 AG0 14 AG0 N3 N3 N 0 1 Y N N 43.622 15.973 47.766 -6.243 -1.365 1.242 N3 AG0 15 AG0 C2 C2 C 0 1 Y N N 44.503 16.488 46.893 -7.421 -0.992 0.796 C2 AG0 16 AG0 C11 C11 C 0 1 N N N 43.982 17.405 45.820 -8.630 -1.105 1.688 C11 AG0 17 AG0 O16 O16 O 0 1 N N N 42.303 15.068 54.157 -0.068 1.900 -0.688 O16 AG0 18 AG0 C15 C15 C 0 1 N N R 41.050 14.418 54.373 0.898 1.734 0.357 C15 AG0 19 AG0 C14 C14 C 0 1 N N N 40.663 13.327 53.369 0.200 1.115 1.574 C14 AG0 20 AG0 C27 C27 C 0 1 N N N 39.954 15.458 54.722 1.483 3.095 0.737 C27 AG0 21 AG0 C23 C23 C 0 1 N N N 38.651 14.917 55.332 0.370 4.042 1.232 C23 AG0 22 AG0 C26 C26 C 0 1 N N N 39.543 16.305 53.547 2.058 3.806 -0.513 C26 AG0 23 AG0 C25 C25 C 0 1 N N N 38.180 16.936 53.903 2.026 5.299 -0.102 C25 AG0 24 AG0 C24 C24 C 0 1 N N N 37.603 15.993 54.947 0.715 5.443 0.698 C24 AG0 25 AG0 C21 C21 C 0 1 N N N 41.393 13.590 55.655 2.019 0.809 -0.122 C21 AG0 26 AG0 C22 C22 C 0 1 N N N 41.923 14.407 56.888 3.113 0.739 0.944 C22 AG0 27 AG0 C29 C29 C 0 1 Y N N 42.209 13.478 58.000 4.166 -0.252 0.520 C29 AG0 28 AG0 C30 C30 C 0 1 Y N N 43.439 12.768 58.140 5.257 0.151 -0.235 C30 AG0 29 AG0 C28 C28 C 0 1 Y N N 41.275 13.222 58.965 4.069 -1.588 0.879 C28 AG0 30 AG0 C33 C33 C 0 1 Y N N 41.486 12.359 59.976 5.054 -2.468 0.471 C33 AG0 31 AG0 C34 C34 C 0 1 N N N 40.370 12.170 60.979 4.959 -3.922 0.855 C34 AG0 32 AG0 C35 C35 C 0 1 N N N 40.631 12.970 62.271 5.026 -4.788 -0.404 C35 AG0 33 AG0 N32 N32 N 0 1 Y N N 42.652 11.679 60.147 6.075 -2.050 -0.251 N32 AG0 34 AG0 C31 C31 C 0 1 Y N N 43.583 11.915 59.222 6.203 -0.786 -0.606 C31 AG0 35 AG0 C36 C36 C 0 1 N N N 44.885 11.163 59.388 7.393 -0.359 -1.426 C36 AG0 36 AG0 C37 C37 C 0 1 N N N 44.986 10.028 58.381 8.680 -0.776 -0.712 C37 AG0 37 AG0 H1 H1 H 0 1 N N N 45.178 13.009 52.172 -1.448 -1.719 -1.598 H1 AG0 38 AG0 H1A H1A H 0 1 N N N 43.955 12.036 51.186 -1.371 -2.337 0.070 H1A AG0 39 AG0 H7 H7 H 0 1 N N N 46.568 16.664 46.245 -8.527 -0.188 -0.873 H7 AG0 40 AG0 H12 H12 H 0 1 N N N 48.259 14.956 47.103 -6.772 -0.685 -3.389 H12 AG0 41 AG0 H12A H12A H 0 0 N N N 48.301 15.831 48.672 -7.396 0.855 -2.752 H12A AG0 42 AG0 H12B H12B H 0 0 N N N 47.890 14.082 48.628 -5.646 0.632 -2.981 H12B AG0 43 AG0 H11 H11 H 0 1 N N N 43.855 18.417 46.232 -9.090 -2.085 1.555 H11 AG0 44 AG0 H11A H11A H 0 0 N N N 44.698 17.436 44.985 -8.327 -0.984 2.728 H11A AG0 45 AG0 H11B H11B H 0 0 N N N 43.012 17.032 45.458 -9.349 -0.329 1.426 H11B AG0 46 AG0 H14 H14 H 0 1 N N N 39.865 13.712 52.717 -0.517 1.824 1.988 H14 AG0 47 AG0 H14A H14A H 0 0 N N N 40.323 12.444 53.930 0.944 0.864 2.330 H14A AG0 48 AG0 H27 H27 H 0 1 N N N 40.479 16.041 55.493 2.252 2.979 1.500 H27 AG0 49 AG0 H23 H23 H 0 1 N N N 38.390 13.932 54.919 -0.595 3.721 0.840 H23 AG0 50 AG0 H23A H23A H 0 0 N N N 38.721 14.757 56.418 0.346 4.052 2.322 H23A AG0 51 AG0 H26 H26 H 0 1 N N N 40.291 17.090 53.362 3.080 3.481 -0.707 H26 AG0 52 AG0 H26A H26A H 0 0 N N N 39.467 15.698 52.633 1.424 3.631 -1.383 H26A AG0 53 AG0 H25 H25 H 0 1 N N N 38.302 17.953 54.305 2.884 5.541 0.524 H25 AG0 54 AG0 H25A H25A H 0 0 N N N 37.525 17.048 53.027 2.005 5.938 -0.986 H25A AG0 55 AG0 H24 H24 H 0 1 N N N 37.328 16.569 55.843 -0.083 5.802 0.048 H24 AG0 56 AG0 H24A H24A H 0 0 N N N 36.714 15.497 54.531 0.859 6.134 1.529 H24A AG0 57 AG0 H21 H21 H 0 1 N N N 40.471 13.082 55.972 1.617 -0.189 -0.296 H21 AG0 58 AG0 H21A H21A H 0 0 N N N 42.216 12.920 55.366 2.439 1.198 -1.049 H21A AG0 59 AG0 H22 H22 H 0 1 N N N 42.843 14.941 56.608 3.568 1.723 1.064 H22 AG0 60 AG0 H22A H22A H 0 0 N N N 41.162 15.136 57.203 2.678 0.423 1.892 H22A AG0 61 AG0 H30 H30 H 0 1 N N N 44.236 12.892 57.422 5.367 1.184 -0.529 H30 AG0 62 AG0 H28 H28 H 0 1 N N N 40.326 13.735 58.914 3.235 -1.936 1.470 H28 AG0 63 AG0 H34 H34 H 0 1 N N N 39.428 12.518 60.531 5.786 -4.178 1.517 H34 AG0 64 AG0 H34A H34A H 0 0 N N N 40.314 11.102 61.238 4.014 -4.101 1.369 H34A AG0 65 AG0 H35 H35 H 0 1 N N N 40.693 12.279 63.125 4.199 -4.532 -1.066 H35 AG0 66 AG0 H35A H35A H 0 0 N N N 41.578 13.521 62.176 5.971 -4.609 -0.918 H35A AG0 67 AG0 H35B H35B H 0 0 N N N 39.808 13.681 62.434 4.958 -5.840 -0.126 H35B AG0 68 AG0 H36 H36 H 0 1 N N N 45.723 11.858 59.230 7.350 -0.837 -2.405 H36 AG0 69 AG0 H36A H36A H 0 0 N N N 44.921 10.739 60.402 7.380 0.724 -1.549 H36A AG0 70 AG0 H37 H37 H 0 1 N N N 45.010 10.442 57.362 8.723 -0.299 0.267 H37 AG0 71 AG0 H37A H37A H 0 0 N N N 45.907 9.455 58.566 8.693 -1.859 -0.589 H37A AG0 72 AG0 H37B H37B H 0 0 N N N 44.114 9.366 58.487 9.541 -0.467 -1.305 H37B AG0 73 AG0 H38 H38 H 0 1 N N N 41.524 12.205 50.800 -1.259 -1.885 1.716 H38 AG0 74 # 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 AG0 C17 O19 DOUB N N 1 AG0 C17 O16 SING N N 2 AG0 C18 C17 SING N N 3 AG0 C18 C13 DOUB N N 4 AG0 C13 C14 SING N N 5 AG0 O20 C13 SING N N 6 AG0 O20 H38 SING N N 7 AG0 C1 C18 SING N N 8 AG0 C1 H1 SING N N 9 AG0 C1 H1A SING N N 10 AG0 C9 C1 SING N N 11 AG0 N8 C9 DOUB Y N 12 AG0 N10 C9 SING Y N 13 AG0 C4 N10 DOUB Y N 14 AG0 C4 N5 SING Y N 15 AG0 N5 N8 SING Y N 16 AG0 C6 N5 SING Y N 17 AG0 C6 C12 SING N N 18 AG0 C7 C6 DOUB Y N 19 AG0 C7 H7 SING N N 20 AG0 C12 H12 SING N N 21 AG0 C12 H12A SING N N 22 AG0 C12 H12B SING N N 23 AG0 N3 C4 SING Y N 24 AG0 C2 C7 SING Y N 25 AG0 C2 N3 DOUB Y N 26 AG0 C11 C2 SING N N 27 AG0 C11 H11 SING N N 28 AG0 C11 H11A SING N N 29 AG0 C11 H11B SING N N 30 AG0 O16 C15 SING N N 31 AG0 C15 C27 SING N N 32 AG0 C15 C21 SING N N 33 AG0 C14 C15 SING N N 34 AG0 C14 H14 SING N N 35 AG0 C14 H14A SING N N 36 AG0 C27 C23 SING N N 37 AG0 C27 H27 SING N N 38 AG0 C23 H23 SING N N 39 AG0 C23 H23A SING N N 40 AG0 C26 C27 SING N N 41 AG0 C26 C25 SING N N 42 AG0 C26 H26 SING N N 43 AG0 C26 H26A SING N N 44 AG0 C25 C24 SING N N 45 AG0 C25 H25 SING N N 46 AG0 C25 H25A SING N N 47 AG0 C24 C23 SING N N 48 AG0 C24 H24 SING N N 49 AG0 C24 H24A SING N N 50 AG0 C21 C22 SING N N 51 AG0 C21 H21 SING N N 52 AG0 C21 H21A SING N N 53 AG0 C22 C29 SING N N 54 AG0 C22 H22 SING N N 55 AG0 C22 H22A SING N N 56 AG0 C29 C30 DOUB Y N 57 AG0 C29 C28 SING Y N 58 AG0 C30 C31 SING Y N 59 AG0 C30 H30 SING N N 60 AG0 C28 C33 DOUB Y N 61 AG0 C28 H28 SING N N 62 AG0 C33 N32 SING Y N 63 AG0 C33 C34 SING N N 64 AG0 C34 C35 SING N N 65 AG0 C34 H34 SING N N 66 AG0 C34 H34A SING N N 67 AG0 C35 H35 SING N N 68 AG0 C35 H35A SING N N 69 AG0 C35 H35B SING N N 70 AG0 C31 N32 DOUB Y N 71 AG0 C31 C36 SING N N 72 AG0 C36 H36 SING N N 73 AG0 C36 H36A SING N N 74 AG0 C37 C36 SING N N 75 AG0 C37 H37 SING N N 76 AG0 C37 H37A SING N N 77 AG0 C37 H37B SING N N 78 # 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 AG0 SMILES ACDLabs 10.04 "O=C2OC(C1CCCC1)(CC(O)=C2Cc3nc4nc(cc(n4n3)C)C)CCc5cc(nc(c5)CC)CC" AG0 SMILES_CANONICAL CACTVS 3.341 "CCc1cc(CC[C@@]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1" AG0 SMILES CACTVS 3.341 "CCc1cc(CC[C]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1" AG0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1cc(cc(n1)CC)CC[C@@]2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)C5CCCC5" AG0 SMILES "OpenEye OEToolkits" 1.5.0 "CCc1cc(cc(n1)CC)CCC2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)C5CCCC5" AG0 InChI InChI 1.03 "InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1" AG0 InChIKey InChI 1.03 SLVAPEZTBDBAPI-GDLZYMKVSA-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 AG0 "SYSTEMATIC NAME" ACDLabs 10.04 "(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one" AG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5H-pyran-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AG0 "Create component" 2009-01-12 RCSB AG0 "Modify descriptor" 2011-06-04 RCSB #