data_G98
# 
_chem_comp.id                                    G98 
_chem_comp.name                                  4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-en-2-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        465.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G98 
_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        3E8D 
_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 
G98 N1   N1   N 0 1 Y N N -5.324  -37.776 1.516  0.938  -0.507 -0.605 N1   G98 1  
G98 N3   N3   N 0 1 Y N N -3.083  -39.227 -1.022 -2.736 -0.691 -0.384 N3   G98 2  
G98 C4   C4   C 0 1 Y N N -3.560  -39.289 -2.279 -3.440 0.374  -0.045 C4   G98 3  
G98 C5   C5   C 0 1 Y N N -4.069  -38.662 -0.294 -1.420 -0.380 -0.397 C5   G98 4  
G98 C6   C6   C 0 1 Y N N -5.132  -38.397 -1.162 -1.306 0.979  -0.040 C6   G98 5  
G98 C7   C7   C 0 1 N N N -5.672  -38.681 -3.584 -2.976 2.792  0.572  C7   G98 6  
G98 C8   C8   C 0 1 N N N -5.298  -37.493 -4.439 -3.140 2.855  2.092  C8   G98 7  
G98 C10  C10  C 0 1 N N N -1.495  -40.343 -3.185 -5.703 -0.575 -0.279 C10  G98 8  
G98 C13  C13  C 0 1 N N N -1.482  -39.030 3.835  1.038  -3.064 0.912  C13  G98 9  
G98 C15  C15  C 0 1 N N N -0.874  -40.421 3.680  0.780  -4.160 1.948  C15  G98 10 
G98 C17  C17  C 0 1 N N N -9.796  -36.358 1.492  3.781  0.859  -2.072 C17  G98 11 
G98 C20  C20  C 0 1 Y N N -8.568  -35.042 -1.495 5.429  -0.304 0.590  C20  G98 12 
G98 C21  C21  C 0 1 Y N N -8.278  -33.831 -2.113 6.512  -0.086 1.421  C21  G98 13 
G98 C22  C22  C 0 1 Y N N -7.743  -32.780 -1.374 6.745  1.176  1.936  C22  G98 14 
G98 C24  C24  C 0 1 Y N N -7.788  -34.147 0.606  4.812  2.001  0.788  C24  G98 15 
G98 O2   O2   O 0 1 N N N -2.173  -38.963 5.087  0.503  -1.826 1.386  O2   G98 16 
G98 C14  C14  C 0 1 N N N -0.390  -37.966 3.823  2.544  -2.917 0.689  C14  G98 17 
G98 C12  C12  C 0 1 N N N -2.435  -38.761 2.743  0.370  -3.434 -0.387 C12  G98 18 
G98 C11  C11  C 0 1 N N N -3.247  -38.566 1.907  -0.333 -2.526 -1.055 C11  G98 19 
G98 C3   C3   C 0 1 Y N N -4.187  -38.337 1.058  -0.247 -1.104 -0.678 C3   G98 20 
G98 C1   C1   C 0 1 Y N N -6.365  -37.503 0.703  1.066  0.766  -0.272 C1   G98 21 
G98 O3   O3   O 0 1 N N N -7.479  -36.927 1.265  2.305  1.319  -0.215 O3   G98 22 
G98 C16  C16  C 0 1 N N S -8.627  -36.492 0.529  3.399  0.502  -0.634 C16  G98 23 
G98 C19  C19  C 0 1 Y N N -8.327  -35.200 -0.132 4.579  0.739  0.273  C19  G98 24 
G98 C23  C23  C 0 1 Y N N -7.497  -32.935 -0.014 5.895  2.219  1.619  C23  G98 25 
G98 C18  C18  C 0 1 N N N -10.264 -37.749 1.912  2.633  0.486  -3.012 C18  G98 26 
G98 N7   N7   N 0 1 N N N -11.109 -37.657 3.087  3.046  0.711  -4.403 N7   G98 27 
G98 C2   C2   C 0 1 Y N N -6.284  -37.814 -0.653 -0.043 1.549  0.021  C2   G98 28 
G98 N2   N2   N 0 1 Y N N -4.801  -38.789 -2.403 -2.590 1.435  0.178  N2   G98 29 
G98 C9   C9   C 0 1 N N N -2.781  -39.821 -3.324 -4.850 0.419  0.070  C9   G98 30 
G98 N6   N6   N 0 1 N N N -0.780  -40.406 -2.034 -5.330 -1.798 -0.807 N6   G98 31 
G98 N5   N5   N 0 1 N N N -0.980  -40.796 -4.347 -7.002 -0.183 -0.022 N5   G98 32 
G98 O1   O1   O 0 1 N N N -2.063  -40.518 -5.247 -6.969 1.127  0.518  O1   G98 33 
G98 N4   N4   N 0 1 N N N -3.199  -39.908 -4.606 -5.604 1.511  0.570  N4   G98 34 
G98 H7   H7   H 0 1 N N N -6.713  -38.563 -3.248 -3.920 3.054  0.093  H7   G98 35 
G98 H7A  H7A  H 0 1 N N N -5.554  -39.593 -4.187 -2.203 3.494  0.260  H7A  G98 36 
G98 H8   H8   H 0 1 N N N -5.207  -36.599 -3.805 -3.428 3.865  2.385  H8   G98 37 
G98 H8A  H8A  H 0 1 N N N -4.337  -37.688 -4.937 -3.913 2.152  2.403  H8A  G98 38 
G98 H8B  H8B  H 0 1 N N N -6.078  -37.327 -5.197 -2.197 2.593  2.570  H8B  G98 39 
G98 H15  H15  H 0 1 N N N -0.728  -40.641 2.612  -0.293 -4.264 2.108  H15  G98 40 
G98 H15A H15A H 0 0 N N N 0.096   -40.457 4.198  1.187  -5.104 1.587  H15A G98 41 
G98 H15B H15B H 0 0 N N N -1.552  -41.168 4.118  1.262  -3.892 2.888  H15B G98 42 
G98 H17  H17  H 0 1 N N N -9.478  -35.793 2.381  3.975  1.929  -2.141 H17  G98 43 
G98 H17A H17A H 0 0 N N N -10.622 -35.825 0.998  4.678  0.308  -2.357 H17A G98 44 
G98 H20  H20  H 0 1 N N N -8.979  -35.858 -2.070 5.249  -1.289 0.184  H20  G98 45 
G98 H21  H21  H 0 1 N N N -8.468  -33.706 -3.169 7.175  -0.901 1.669  H21  G98 46 
G98 H22  H22  H 0 1 N N N -7.518  -31.841 -1.858 7.590  1.346  2.586  H22  G98 47 
G98 H24  H24  H 0 1 N N N -7.596  -34.272 1.661  4.149  2.816  0.540  H24  G98 48 
G98 HO2  HO2  H 0 1 N N N -1.542  -38.948 5.797  -0.429 -1.870 1.637  HO2  G98 49 
G98 H14  H14  H 0 1 N N N -0.138  -37.710 2.783  2.964  -3.881 0.400  H14  G98 50 
G98 H14A H14A H 0 0 N N N -0.749  -37.067 4.346  2.725  -2.190 -0.103 H14A G98 51 
G98 H14B H14B H 0 0 N N N 0.505   -38.354 4.332  3.016  -2.576 1.610  H14B G98 52 
G98 H12  H12  H 0 1 N N N -1.642  -38.421 2.094  0.465  -4.437 -0.776 H12  G98 53 
G98 H11  H11  H 0 1 N N N -2.539  -38.778 1.120  -0.968 -2.831 -1.874 H11  G98 54 
G98 H16  H16  H 0 1 N N N -8.889  -37.222 -0.251 3.109  -0.548 -0.585 H16  G98 55 
G98 H23  H23  H 0 1 N N N -7.082  -32.119 0.559  6.077  3.205  2.022  H23  G98 56 
G98 H18  H18  H 0 1 N N N -10.835 -38.204 1.089  2.377  -0.565 -2.874 H18  G98 57 
G98 H18A H18A H 0 0 N N N -9.386  -38.369 2.147  1.764  1.104  -2.786 H18A G98 58 
G98 HN7  HN7  H 0 1 N N N -10.538 -37.636 3.908  2.305  0.472  -5.044 HN7  G98 59 
G98 HN7A HN7A H 0 0 N N N -11.656 -36.821 3.040  3.350  1.664  -4.540 HN7A G98 60 
G98 H2   H2   H 0 1 N N N -7.117  -37.602 -1.307 0.077  2.588  0.292  H2   G98 61 
G98 HN6  HN6  H 0 1 N N N 0.197   -40.422 -2.248 -4.392 -1.996 -0.953 HN6  G98 62 
G98 HN6A HN6A H 0 0 N N N -0.985  -39.606 -1.470 -6.006 -2.456 -1.030 HN6A G98 63 
G98 HN5  HN5  H 0 1 N N N -0.138  -40.321 -4.603 -7.798 -0.713 -0.183 HN5  G98 64 
G98 HN4  HN4  H 0 1 N N N -4.025  -40.465 -4.695 -5.253 2.355  0.893  HN4  G98 65 
# 
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 
G98 N1  C3   DOUB Y N 1  
G98 N1  C1   SING Y N 2  
G98 N3  C4   DOUB Y N 3  
G98 N3  C5   SING Y N 4  
G98 C4  N2   SING Y N 5  
G98 C4  C9   SING N N 6  
G98 C5  C6   DOUB Y N 7  
G98 C5  C3   SING Y N 8  
G98 C6  C2   SING Y N 9  
G98 C6  N2   SING Y N 10 
G98 C7  C8   SING N N 11 
G98 C7  N2   SING N N 12 
G98 C10 C9   DOUB N N 13 
G98 C10 N6   SING N N 14 
G98 C10 N5   SING N N 15 
G98 C13 C15  SING N N 16 
G98 C13 O2   SING N N 17 
G98 C13 C14  SING N N 18 
G98 C13 C12  SING N N 19 
G98 C17 C16  SING N N 20 
G98 C17 C18  SING N N 21 
G98 C20 C21  DOUB N N 22 
G98 C20 C19  SING N N 23 
G98 C21 C22  SING N N 24 
G98 C22 C23  DOUB N N 25 
G98 C24 C19  DOUB N N 26 
G98 C24 C23  SING N N 27 
G98 C12 C11  DOUB N N 28 
G98 C11 C3   SING N N 29 
G98 C1  O3   SING N N 30 
G98 C1  C2   DOUB N N 31 
G98 O3  C16  SING Y N 32 
G98 C16 C19  SING Y N 33 
G98 C18 N7   SING N N 34 
G98 C9  N4   SING Y N 35 
G98 N5  O1   SING N N 36 
G98 O1  N4   SING Y N 37 
G98 C7  H7   SING N N 38 
G98 C7  H7A  SING Y N 39 
G98 C8  H8   SING Y N 40 
G98 C8  H8A  SING N N 41 
G98 C8  H8B  SING N N 42 
G98 C15 H15  SING N N 43 
G98 C15 H15A SING N N 44 
G98 C15 H15B SING N N 45 
G98 C17 H17  SING N Z 46 
G98 C17 H17A SING N N 47 
G98 C20 H20  SING N N 48 
G98 C21 H21  SING N N 49 
G98 C22 H22  SING N N 50 
G98 C24 H24  SING Y N 51 
G98 O2  HO2  SING N N 52 
G98 C14 H14  SING N N 53 
G98 C14 H14A SING N N 54 
G98 C14 H14B SING N N 55 
G98 C12 H12  SING N N 56 
G98 C11 H11  SING N N 57 
G98 C16 H16  SING N N 58 
G98 C23 H23  SING N N 59 
G98 C18 H18  SING N N 60 
G98 C18 H18A SING N N 61 
G98 N7  HN7  SING N N 62 
G98 N7  HN7A SING N N 63 
G98 C2  H2   SING N N 64 
G98 N6  HN6  SING N N 65 
G98 N6  HN6A SING N N 66 
G98 N5  HN5  SING N N 67 
G98 N4  HN4  SING N N 68 
# 
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 
G98 SMILES           ACDLabs              10.04 n1c4c(n(c1C=2NONC=2N)CC)cc(OC(c3ccccc3)CCN)nc4\C=C/C(O)(C)C                                                                                                                                    
G98 InChI            InChI                1.02b InChI=1/C24H31N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-10,12,14,18,29-30,32H,4,11,13,25-26H2,1-3H3/b12-10-/t18-/m0/s1 
G98 InChIKey         InChI                1.02b UEASGHDKEYUZCX-ANGAQGJPBZ                                                                                                                                                                      
G98 SMILES_CANONICAL CACTVS               3.341 CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(\C=C/C(C)(C)O)c2nc1C4=C(N)NON4                                                                                                                                
G98 SMILES           CACTVS               3.341 CCn1c2cc(O[CH](CCN)c3ccccc3)nc(C=CC(C)(C)O)c2nc1C4=C(N)NON4                                                                                                                                    
G98 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCn1c2cc(nc(c2nc1C3=C(NON3)N)C=CC(C)(C)O)O[C@@H](CCN)c4ccccc4                                                                                                                                  
G98 SMILES           "OpenEye OEToolkits" 1.5.0 CCn1c2cc(nc(c2nc1C3=C(NON3)N)C=CC(C)(C)O)OC(CCN)c4ccccc4                                                                                                                                       
# 
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 
G98 "SYSTEMATIC NAME" ACDLabs              10.04 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-en-2-ol 
G98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenyl-propoxy]-1-ethyl-imidazo[4,5-c]pyridin-4-yl]-2-methyl-but-3-en-2-ol      
# 
