data_G96
# 
_chem_comp.id                                    G96 
_chem_comp.name                                  4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-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                     G96 
_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        3E88 
_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 
G96 N1   N1   N 0 1 N N N -25.318 10.917 -4.335 5.985   2.404  -0.101 N1   G96 1  
G96 N3   N3   N 0 1 N N N -23.836 12.746 -1.659 6.041   -1.181 -0.341 N3   G96 2  
G96 C4   C4   C 0 1 Y N N -34.223 11.739 0.431  -9.180  1.604  -0.389 C4   G96 3  
G96 C5   C5   C 0 1 Y N N -33.514 10.981 -0.501 -8.460  1.287  -1.525 C5   G96 4  
G96 C6   C6   C 0 1 Y N N -33.166 9.665  -0.208 -7.218  0.692  -1.413 C6   G96 5  
G96 C7   C7   C 0 1 N N N -30.981 8.573  2.339  -2.880  0.187  0.031  C7   G96 6  
G96 C8   C8   C 0 1 N N N -24.184 12.165 -2.832 6.291   0.176  -0.260 C8   G96 7  
G96 C10  C10  C 0 1 Y N N -29.334 9.214  0.650  -0.580  0.780  -0.026 C10  G96 8  
G96 C13  C13  C 0 1 N N N -26.943 11.410 2.071  1.164   -2.440 0.046  C13  G96 9  
G96 C15  C15  C 0 1 Y N N -27.810 9.905  -1.080 1.757   1.287  -0.092 C15  G96 10 
G96 C17  C17  C 0 1 N N N -26.271 11.957 2.893  0.135   -3.280 0.096  C17  G96 11 
G96 C20  C20  C 0 1 N N N -26.034 14.092 4.076  -0.278  -5.427 -1.073 C20  G96 12 
G96 C21  C21  C 0 1 N N N -27.676 9.348  -3.492 3.226   3.357  -0.191 C21  G96 13 
G96 C22  C22  C 0 1 N N N -28.781 10.139 -4.160 3.481   3.883  1.223  C22  G96 14 
G96 C24  C24  C 0 1 N N N -33.149 7.688  1.346  -5.341  -0.237 -0.041 C24  G96 15 
G96 O3   O3   O 0 1 N N N -26.070 12.011 5.277  1.784   -5.021 0.120  O3   G96 16 
G96 C18  C18  C 0 1 N N N -25.632 12.619 4.056  0.378   -4.767 0.141  C18  G96 17 
G96 C19  C19  C 0 1 N N N -24.114 12.471 3.975  -0.225  -5.343 1.424  C19  G96 18 
G96 C12  C12  C 0 1 Y N N -27.560 10.700 1.185  0.927   -0.986 0.002  C12  G96 19 
G96 N4   N4   N 0 1 Y N N -28.649 9.973  1.546  -0.317  -0.516 0.012  N4   G96 20 
G96 C14  C14  C 0 1 Y N N -27.122 10.679 -0.141 2.016   -0.098 -0.051 C14  G96 21 
G96 N6   N6   N 0 1 Y N N -26.096 11.283 -0.780 3.359   -0.258 -0.073 N6   G96 22 
G96 C16  C16  C 0 1 Y N N -26.183 10.868 -2.060 3.945   0.924  -0.125 C16  G96 23 
G96 N5   N5   N 0 1 Y N N -27.217 10.029 -2.275 2.986   1.913  -0.138 N5   G96 24 
G96 C9   C9   C 0 1 N N N -25.264 11.303 -3.040 5.343   1.141  -0.162 C9   G96 25 
G96 O2   O2   O 0 1 N N N -24.193 11.614 -4.908 7.382   2.161  -0.167 O2   G96 26 
G96 N2   N2   N 0 1 N N N -23.469 12.408 -3.952 7.544   0.756  -0.266 N2   G96 27 
G96 C11  C11  C 0 1 Y N N -28.919 9.172  -0.676 0.440   1.720  -0.079 C11  G96 28 
G96 O1   O1   O 0 1 N N N -30.437 8.480  1.020  -1.871  1.198  -0.018 O1   G96 29 
G96 C23  C23  C 0 1 N N R -32.195 7.656  2.539  -4.262  0.844  0.032  C23  G96 30 
G96 N7   N7   N 0 1 N N N -31.754 6.291  2.751  -4.432  1.623  1.266  N7   G96 31 
G96 C1   C1   C 0 1 Y N N -33.531 9.110  1.019  -6.695  0.412  -0.164 C1   G96 32 
G96 C3   C3   C 0 1 Y N N -34.585 11.185 1.655  -8.658  1.325  0.860  C3   G96 33 
G96 C2   C2   C 0 1 Y N N -34.237 9.870  1.951  -7.416  0.729  0.973  C2   G96 34 
G96 HN1  HN1  H 0 1 N N N -25.234 9.925  -4.434 5.552   3.269  -0.031 HN1  G96 35 
G96 HN3  HN3  H 0 1 N N N -23.750 12.044 -0.952 5.127   -1.507 -0.330 HN3  G96 36 
G96 HN3A HN3A H 0 0 N N N -22.961 13.218 -1.768 6.778   -1.807 -0.409 HN3A G96 37 
G96 H4   H4   H 0 1 N N N -34.492 12.760 0.202  -10.149 2.073  -0.477 H4   G96 38 
G96 H5   H5   H 0 1 N N N -33.235 11.415 -1.450 -8.868  1.505  -2.501 H5   G96 39 
G96 H6   H6   H 0 1 N N N -32.616 9.076  -0.927 -6.655  0.444  -2.301 H6   G96 40 
G96 H7   H7   H 0 1 N N N -30.202 8.282  3.059  -2.787  -0.462 -0.840 H7   G96 41 
G96 H7A  H7A  H 0 1 N N N -31.314 9.610  2.493  -2.758  -0.404 0.939  H7A  G96 42 
G96 H13  H13  H 0 1 N N N -27.679 12.200 2.049  2.174   -2.823 0.037  H13  G96 43 
G96 H17  H17  H 0 1 N N N -25.400 12.034 2.259  -0.874  -2.897 0.104  H17  G96 44 
G96 H20  H20  H 0 1 N N N -26.131 14.432 5.118  0.152   -5.017 -1.987 H20  G96 45 
G96 H20A H20A H 0 0 N N N -25.264 14.689 3.565  -0.102  -6.503 -1.040 H20A G96 46 
G96 H20B H20B H 0 0 N N N -26.997 14.216 3.559  -1.350  -5.234 -1.057 H20B G96 47 
G96 H21  H21  H 0 1 N N N -28.058 8.351  -3.225 2.353   3.855  -0.612 H21  G96 48 
G96 H21A H21A H 0 0 N N N -26.830 9.259  -4.190 4.096   3.558  -0.816 H21A G96 49 
G96 H22  H22  H 0 1 N N N -29.585 10.331 -3.435 2.611   3.682  1.848  H22  G96 50 
G96 H22A H22A H 0 0 N N N -28.379 11.096 -4.523 4.354   3.385  1.644  H22A G96 51 
G96 H22B H22B H 0 0 N N N -29.182 9.564  -5.008 3.660   4.958  1.184  H22B G96 52 
G96 H24  H24  H 0 1 N N N -32.653 7.237  0.474  -5.162  -0.871 -0.910 H24  G96 53 
G96 H24A H24A H 0 0 N N N -34.058 7.122  1.599  -5.310  -0.844 0.864  H24A G96 54 
G96 HO3  HO3  H 0 1 N N N -26.167 11.075 5.148  2.266   -4.630 0.862  HO3  G96 55 
G96 H19  H19  H 0 1 N N N -23.804 12.435 2.920  -1.298  -5.149 1.440  H19  G96 56 
G96 H19A H19A H 0 0 N N N -23.635 13.329 4.469  -0.050  -6.418 1.456  H19A G96 57 
G96 H19B H19B H 0 0 N N N -23.809 11.541 4.478  0.242   -4.872 2.289  H19B G96 58 
G96 HN2  HN2  H 0 1 N N N -23.454 13.378 -4.193 8.389   0.283  -0.328 HN2  G96 59 
G96 H11  H11  H 0 1 N N N -29.458 8.570  -1.392 0.210   2.775  -0.109 H11  G96 60 
G96 H23  H23  H 0 1 N N N -32.738 8.028  3.421  -4.350  1.505  -0.830 H23  G96 61 
G96 HN7  HN7  H 0 1 N N N -31.652 5.832  1.868  -5.311  2.120  1.261  HN7  G96 62 
G96 HN7A HN7A H 0 0 N N N -30.875 6.295  3.227  -4.354  1.033  2.080  HN7A G96 63 
G96 H3   H3   H 0 1 N N N -35.135 11.774 2.374  -9.220  1.572  1.748  H3   G96 64 
G96 H2   H2   H 0 1 N N N -34.514 9.439  2.902  -7.008  0.511  1.949  H2   G96 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 
G96 N1  C9   SING N N 1  
G96 N1  O2   SING N N 2  
G96 N3  C8   SING N N 3  
G96 C4  C5   DOUB N N 4  
G96 C4  C3   SING N N 5  
G96 C5  C6   SING N N 6  
G96 C6  C1   DOUB Y N 7  
G96 C7  O1   SING Y N 8  
G96 C7  C23  SING N N 9  
G96 C8  C9   DOUB Y N 10 
G96 C8  N2   SING N N 11 
G96 C10 N4   DOUB Y N 12 
G96 C10 C11  SING N N 13 
G96 C10 O1   SING N N 14 
G96 C13 C17  DOUB N N 15 
G96 C13 C12  SING N N 16 
G96 C15 C14  SING N N 17 
G96 C15 N5   SING N N 18 
G96 C15 C11  DOUB N N 19 
G96 C17 C18  SING Y N 20 
G96 C20 C18  SING Y N 21 
G96 C21 C22  SING N N 22 
G96 C21 N5   SING N E 23 
G96 C24 C23  SING N N 24 
G96 C24 C1   SING N N 25 
G96 O3  C18  SING Y N 26 
G96 C18 C19  SING Y N 27 
G96 C12 N4   SING Y N 28 
G96 C12 C14  DOUB N N 29 
G96 C14 N6   SING N N 30 
G96 N6  C16  DOUB N N 31 
G96 C16 N5   SING N N 32 
G96 C16 C9   SING N N 33 
G96 O2  N2   SING N N 34 
G96 C23 N7   SING N N 35 
G96 C1  C2   SING N N 36 
G96 C3  C2   DOUB N N 37 
G96 N1  HN1  SING N N 38 
G96 N3  HN3  SING N N 39 
G96 N3  HN3A SING N N 40 
G96 C4  H4   SING N N 41 
G96 C5  H5   SING N N 42 
G96 C6  H6   SING N N 43 
G96 C7  H7   SING N N 44 
G96 C7  H7A  SING N N 45 
G96 C13 H13  SING N N 46 
G96 C17 H17  SING N N 47 
G96 C20 H20  SING N N 48 
G96 C20 H20A SING N N 49 
G96 C20 H20B SING N N 50 
G96 C21 H21  SING N N 51 
G96 C21 H21A SING Y N 52 
G96 C22 H22  SING Y N 53 
G96 C22 H22A SING Y N 54 
G96 C22 H22B SING Y N 55 
G96 C24 H24  SING Y N 56 
G96 C24 H24A SING N N 57 
G96 O3  HO3  SING N N 58 
G96 C19 H19  SING N N 59 
G96 C19 H19A SING N N 60 
G96 C19 H19B SING N N 61 
G96 N2  HN2  SING N N 62 
G96 C11 H11  SING N N 63 
G96 C23 H23  SING N N 64 
G96 N7  HN7  SING Y N 65 
G96 N7  HN7A SING Y N 66 
G96 C3  H3   SING N N 67 
G96 C2  H2   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 
G96 SMILES           ACDLabs              10.04 n1c4c(n(c1C=2NONC=2N)CC)cc(OCC(N)Cc3ccccc3)nc4/C=C/C(O)(C)C                                                                                                                         
G96 InChI            InChI                1.02b InChI=1/C24H31N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5-7-9-15)27-17(10-11-24(2,3)32)20(18)28-23(31)21-22(26)30-34-29-21/h5-11,13,16,29-30,32H,4,12,14,25-26H2,1-3H3/t16-/m1/s1 
G96 InChIKey         InChI                1.02b GTPWVVXLKVURNO-MRXNPFEDBH                                                                                                                                                           
G96 SMILES_CANONICAL CACTVS               3.341 CCn1c2cc(OC[C@H](N)Cc3ccccc3)nc(\C=C\C(C)(C)O)c2nc1C4=C(N)NON4                                                                                                                      
G96 SMILES           CACTVS               3.341 CCn1c2cc(OC[CH](N)Cc3ccccc3)nc(C=CC(C)(C)O)c2nc1C4=C(N)NON4                                                                                                                         
G96 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCn1c2cc(nc(c2nc1C3=C(NON3)N)C=CC(C)(C)O)OC[C@@H](Cc4ccccc4)N                                                                                                                       
G96 SMILES           "OpenEye OEToolkits" 1.5.0 CCn1c2cc(nc(c2nc1C3=C(NON3)N)C=CC(C)(C)O)OCC(Cc4ccccc4)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 
G96 "SYSTEMATIC NAME" ACDLabs              10.04 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-en-2-ol 
G96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-[(2R)-2-amino-3-phenyl-propoxy]-1-ethyl-imidazo[4,5-c]pyridin-4-yl]-2-methyl-but-3-en-2-ol      
# 
