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                    2009-03-06 
_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 InChI            InChI                1.02b InChI=1/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                1.02b SLVAPEZTBDBAPI-GDLZYMKVBZ                                                                                                                                                            
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                                                                                                                    
# 
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            
# 
