data_L00
# 
_chem_comp.id                                    L00 
_chem_comp.name                                  (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyridin-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H35 Cl N6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETHANESULFONAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        563.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L00 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
L00 N5   N5   N  0 1 N N N 30.709 45.260 1.447  -10.184 -4.917 2.245  N5   L00 1  
L00 C9   C9   C  0 1 Y N N 29.782 44.304 1.066  -10.655 -3.596 2.449  C9   L00 2  
L00 C10  C10  C  0 1 Y N N 30.087 42.905 1.067  -12.024 -3.393 2.382  C10  L00 3  
L00 C11  C11  C  0 1 Y N N 29.072 42.012 0.660  -12.512 -2.100 2.579  C11  L00 4  
L00 C12  C12  C  0 1 Y N N 27.796 42.511 0.273  -11.606 -1.068 2.835  C12  L00 5  
L00 C13  C13  C  0 1 Y N N 27.532 43.902 0.277  -10.255 -1.376 2.882  C13  L00 6  
L00 N1   N1   N  0 1 Y N N 28.532 44.723 0.667  -9.755  -2.618 2.695  N1   L00 7  
L00 N2   N2   N  0 1 N N S 26.312 44.452 -0.057 -9.269  -0.371 3.139  N2   L00 8  
L00 S1   S1   S  0 1 N N N 25.587 45.475 0.989  -8.586  0.434  1.775  S1   L00 9  
L00 C15  C15  C  0 1 N N N 26.150 47.137 0.566  -7.192  -0.611 1.411  C15  L00 10 
L00 C16  C16  C  0 1 N N N 25.844 44.408 -1.453 -8.407  -0.550 4.340  C16  L00 11 
L00 O2   O2   O  0 1 N N N 26.074 45.180 2.303  -8.051  1.718  2.192  O2   L00 12 
L00 O3   O3   O  0 1 N N N 24.176 45.404 0.749  -9.494  0.356  0.646  O3   L00 13 
L00 C20  C20  C  0 1 N N R 31.262 38.056 2.478  -17.093 -3.277 3.022  C20  L00 14 
L00 N6   N6   N  0 1 N N N 31.088 38.686 3.798  -17.113 -3.664 4.431  N6   L00 15 
L00 C21  C21  C  0 1 N N N 30.727 36.603 2.554  -18.429 -2.541 2.772  C21  L00 16 
L00 C22  C22  C  0 1 N N N 32.698 38.140 1.891  -17.068 -4.558 2.135  C22  L00 17 
L00 C23  C23  C  0 1 Y N N 34.116 42.042 0.572  -17.264 -3.896 -2.090 C23  L00 18 
L00 C24  C24  C  0 1 Y N N 33.526 41.136 -0.403 -18.438 -4.060 -1.355 C24  L00 19 
L00 C25  C25  C  0 1 Y N N 33.083 39.831 0.039  -18.374 -4.276 0.022  C25  L00 20 
L00 C26  C26  C  0 1 Y N N 33.228 39.483 1.452  -17.137 -4.324 0.640  C26  L00 21 
L00 C27  C27  C  0 1 Y N N 33.811 40.398 2.433  -15.962 -4.164 -0.073 C27  L00 22 
L00 C28  C28  C  0 1 Y N N 34.263 41.710 1.982  -16.026 -3.948 -1.449 C28  L00 23 
L00 N3   N3   N  0 1 Y N N 29.659 38.486 0.460  -15.943 -1.167 2.272  N3   L00 24 
L00 N4   N4   N  0 1 Y N N 29.127 39.547 -0.004 -14.610 -0.823 2.142  N4   L00 25 
L00 C29  C29  C  0 1 Y N N 29.452 40.607 0.781  -13.928 -1.882 2.511  C29  L00 26 
L00 O4   O4   O  0 1 Y N N 30.239 40.120 1.720  -14.711 -2.931 2.885  O4   L00 27 
L00 C30  C30  C  0 1 Y N N 30.367 38.820 1.543  -15.900 -2.364 2.693  C30  L00 28 
L00 C1   C1   C  0 1 N N N 32.095 44.953 1.877  -8.768  -5.202 2.301  C1   L00 29 
L00 C2   C2   C  0 1 N N N 30.333 46.680 1.451  -11.119 -5.992 1.993  C2   L00 30 
L00 CL   CL   CL 0 0 N N N 26.512 41.449 -0.103 -12.149 0.555  3.089  CL   L00 31 
L00 C3   C3   C  0 1 N N N 30.328 47.292 0.051  -11.518 -5.987 0.529  C3   L00 32 
L00 O1   O1   O  0 1 N N N 31.629 47.302 -0.536 -12.409 -7.066 0.279  O1   L00 33 
L00 C4   C4   C  0 1 N N N 32.390 48.423 -0.066 -12.808 -7.108 -1.085 C4   L00 34 
L00 C5   C5   C  0 1 N N S 32.278 45.484 4.445  -7.469  -4.554 4.426  C5   L00 35 
L00 C6   C6   C  0 1 N N R 32.114 44.501 3.299  -8.339  -5.526 3.692  C6   L00 36 
L00 C7   C7   C  0 1 N N N 33.478 44.737 3.912  -6.902  -5.858 3.947  C7   L00 37 
L00 C8   C8   C  0 1 N N N 31.610 44.959 5.646  -7.687  -4.350 5.879  C8   L00 38 
L00 H10  H10  H  0 1 N N N 31.060 42.545 1.369  -12.701 -4.218 2.181  H10  L00 39 
L00 H151 1H15 H  0 0 N N N 26.265 47.731 1.485  -6.491  -0.554 2.246  H151 L00 40 
L00 H152 2H15 H  0 0 N N N 27.118 47.075 0.047  -7.551  -1.633 1.284  H152 L00 41 
L00 H153 3H15 H  0 0 N N N 25.411 47.618 -0.091 -6.723  -0.253 0.493  H153 L00 42 
L00 H161 1H16 H  0 0 N N N 24.744 44.397 -1.471 -7.352  -0.515 4.054  H161 L00 43 
L00 H162 2H16 H  0 0 N N N 26.211 45.295 -1.991 -8.611  -1.515 4.812  H162 L00 44 
L00 H163 3H16 H  0 0 N N N 26.228 43.499 -1.940 -8.600  0.244  5.067  H163 L00 45 
L00 HN61 1HN6 H  0 0 N N N 31.049 37.978 4.503  -17.566 -3.055 5.077  HN61 L00 46 
L00 HN62 2HN6 H  0 0 N N N 31.859 39.296 3.981  -16.509 -4.401 4.723  HN62 L00 47 
L00 H211 1H21 H  0 0 N N N 30.600 36.205 1.537  -18.581 -1.699 3.454  H211 L00 48 
L00 H212 2H21 H  0 0 N N N 31.444 35.977 3.106  -18.483 -2.156 1.746  H212 L00 49 
L00 H213 3H21 H  0 0 N N N 29.757 36.596 3.073  -19.281 -3.220 2.907  H213 L00 50 
L00 H221 1H22 H  0 0 N N N 32.709 37.495 1.000  -17.905 -5.215 2.411  H221 L00 51 
L00 H222 2H22 H  0 0 N N N 33.351 37.851 2.728  -16.164 -5.145 2.349  H222 L00 52 
L00 H23  H23  H  0 1 N N N 34.461 43.007 0.233  -17.313 -3.728 -3.162 H23  L00 53 
L00 H24  H24  H  0 1 N N N 33.421 41.432 -1.436 -19.401 -4.020 -1.854 H24  L00 54 
L00 H25  H25  H  0 1 N N N 32.654 39.129 -0.660 -19.293 -4.402 0.586  H25  L00 55 
L00 H27  H27  H  0 1 N N N 33.905 40.109 3.469  -14.993 -4.203 0.418  H27  L00 56 
L00 H28  H28  H  0 1 N N N 34.695 42.416 2.676  -15.112 -3.820 -2.022 H28  L00 57 
L00 H11  1H1  H  0 1 N N N 32.501 44.154 1.240  -8.570  -6.044 1.632  H11  L00 58 
L00 H12  2H1  H  0 1 N N N 32.706 45.863 1.785  -8.236  -4.322 1.926  H12  L00 59 
L00 H21  1H2  H  0 1 N N N 31.059 47.230 2.068  -11.989 -5.848 2.642  H21  L00 60 
L00 H22  2H2  H  0 1 N N N 29.311 46.754 1.852  -10.631 -6.936 2.252  H22  L00 61 
L00 H31  1H3  H  0 1 N N N 29.968 48.329 0.123  -10.634 -6.126 -0.101 H31  L00 62 
L00 H32  2H3  H  0 1 N N N 29.673 46.679 -0.585 -12.012 -5.051 0.249  H32  L00 63 
L00 H41  1H4  H  0 1 N N N 32.585 48.309 1.011  -13.887 -7.267 -1.145 H41  L00 64 
L00 H42  2H4  H  0 1 N N N 33.346 48.470 -0.608 -12.280 -7.917 -1.595 H42  L00 65 
L00 H43  3H4  H  0 1 N N N 31.823 49.349 -0.240 -12.556 -6.156 -1.558 H43  L00 66 
L00 H5   H5   H  0 1 N N N 32.113 46.552 4.652  -7.152  -3.647 3.928  H5   L00 67 
L00 H6   H6   H  0 1 N N N 31.385 43.691 3.148  -9.098  -6.071 4.231  H6   L00 68 
L00 H71  1H7  H  0 1 N N N 34.171 44.043 4.410  -6.229  -5.848 3.098  H71  L00 69 
L00 H72  2H7  H  0 1 N N N 34.475 45.011 3.537  -6.665  -6.607 4.694  H72  L00 70 
L00 H81  1H8  H  0 1 N N N 32.349 44.828 6.450  -6.759  -4.038 6.367  H81  L00 71 
L00 H82  2H8  H  0 1 N N N 30.835 45.667 5.973  -8.443  -3.578 6.050  H82  L00 72 
L00 H83  3H8  H  0 1 N N N 31.146 43.989 5.413  -8.028  -5.277 6.350  H83  L00 73 
# 
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 
L00 N5  C9   SING N N 1  
L00 N5  C2   SING N N 2  
L00 N5  C1   SING N N 3  
L00 C9  N1   DOUB Y N 4  
L00 C9  C10  SING Y N 5  
L00 C10 C11  DOUB Y N 6  
L00 C10 H10  SING N N 7  
L00 C11 C12  SING Y N 8  
L00 C11 C29  SING N N 9  
L00 C12 CL   SING N N 10 
L00 C12 C13  DOUB Y N 11 
L00 C13 N2   SING N N 12 
L00 C13 N1   SING Y N 13 
L00 N2  C16  SING N N 14 
L00 N2  S1   SING N N 15 
L00 S1  C15  SING N N 16 
L00 S1  O3   DOUB N N 17 
L00 S1  O2   DOUB N N 18 
L00 C15 H151 SING N N 19 
L00 C15 H152 SING N N 20 
L00 C15 H153 SING N N 21 
L00 C16 H161 SING N N 22 
L00 C16 H162 SING N N 23 
L00 C16 H163 SING N N 24 
L00 C20 C30  SING N N 25 
L00 C20 C22  SING N N 26 
L00 C20 C21  SING N N 27 
L00 C20 N6   SING N N 28 
L00 N6  HN61 SING N N 29 
L00 N6  HN62 SING N N 30 
L00 C21 H211 SING N N 31 
L00 C21 H212 SING N N 32 
L00 C21 H213 SING N N 33 
L00 C22 C26  SING N N 34 
L00 C22 H221 SING N N 35 
L00 C22 H222 SING N N 36 
L00 C23 C24  SING Y N 37 
L00 C23 C28  DOUB Y N 38 
L00 C23 H23  SING N N 39 
L00 C24 C25  DOUB Y N 40 
L00 C24 H24  SING N N 41 
L00 C25 C26  SING Y N 42 
L00 C25 H25  SING N N 43 
L00 C26 C27  DOUB Y N 44 
L00 C27 C28  SING Y N 45 
L00 C27 H27  SING N N 46 
L00 C28 H28  SING N N 47 
L00 N3  N4   SING Y N 48 
L00 N3  C30  DOUB Y N 49 
L00 N4  C29  DOUB Y N 50 
L00 C29 O4   SING Y N 51 
L00 O4  C30  SING Y N 52 
L00 C1  C6   SING N N 53 
L00 C1  H11  SING N N 54 
L00 C1  H12  SING N N 55 
L00 C2  C3   SING N N 56 
L00 C2  H21  SING N N 57 
L00 C2  H22  SING N N 58 
L00 C3  O1   SING N N 59 
L00 C3  H31  SING N N 60 
L00 C3  H32  SING N N 61 
L00 O1  C4   SING N N 62 
L00 C4  H41  SING N N 63 
L00 C4  H42  SING N N 64 
L00 C4  H43  SING N N 65 
L00 C5  C6   SING N N 66 
L00 C5  C7   SING N N 67 
L00 C5  C8   SING N N 68 
L00 C5  H5   SING N N 69 
L00 C6  C7   SING N N 70 
L00 C6  H6   SING N N 71 
L00 C7  H71  SING N N 72 
L00 C7  H72  SING N N 73 
L00 C8  H81  SING N N 74 
L00 C8  H82  SING N N 75 
L00 C8  H83  SING N N 76 
# 
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 
L00 SMILES           ACDLabs              10.04 O=S(=O)(N(c2nc(N(CC1CC1C)CCOC)cc(c2Cl)c3nnc(o3)C(N)(C)Cc4ccccc4)C)C                                                                                                                                   
L00 InChI            InChI                1.02b InChI=1/C26H35ClN6O4S/c1-17-13-19(17)16-33(11-12-36-4)21-14-20(22(27)23(29-21)32(3)38(5,34)35)24-30-31-25(37-24)26(2,28)15-18-9-7-6-8-10-18/h6-10,14,17,19H,11-13,15-16,28H2,1-5H3/t17-,19+,26+/m0/s1 
L00 InChIKey         InChI                1.02b NIFMMESJJLKLHP-BNJIMDBKBX                                                                                                                                                                             
L00 SMILES_CANONICAL CACTVS               3.341 COCCN(C[C@H]1C[C@@H]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C@](C)(N)Cc4ccccc4                                                                                                                   
L00 SMILES           CACTVS               3.341 COCCN(C[CH]1C[CH]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C](C)(N)Cc4ccccc4                                                                                                                       
L00 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1C[C@@H]1CN(CCOC)c2cc(c(c(n2)[N@](C)S(=O)(=O)C)Cl)c3nnc(o3)[C@@](C)(Cc4ccccc4)N                                                                                                                 
L00 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC1CN(CCOC)c2cc(c(c(n2)N(C)S(=O)(=O)C)Cl)c3nnc(o3)C(C)(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 
L00 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-3-chloro-6-[(2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino]pyridin-2-yl)-N-methylmethanesulfonamide 
L00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[5-[(2R)-2-amino-1-phenyl-propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]pyridin-2-yl]-N-methyl-methanesulfonamide   
# 
