data_ZPQ
# 
_chem_comp.id                                    ZPQ 
_chem_comp.name                                  N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H54 N6 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-06 
_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                        658.850 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZPQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2G94 
_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 
ZPQ C11  C11  C 0 1 Y N N 1.984   -5.601 34.519 9.993   -0.989 -2.386 C11  ZPQ 1  
ZPQ C12  C12  C 0 1 Y N N 2.896   -4.419 34.340 9.883   0.347  -2.785 C12  ZPQ 2  
ZPQ N11  N11  N 0 1 Y N N 3.105   -4.372 32.767 9.046   0.947  -1.978 N11  ZPQ 3  
ZPQ N12  N12  N 0 1 Y N N 2.360   -5.437 32.246 8.596   0.010  -1.038 N12  ZPQ 4  
ZPQ C13  C13  C 0 1 Y N N 1.692   -6.168 33.320 9.196   -1.168 -1.307 C13  ZPQ 5  
ZPQ C14  C14  C 0 1 N N N 3.518   -3.465 35.273 10.604  0.985  -3.944 C14  ZPQ 6  
ZPQ C15  C15  C 0 1 N N N 2.236   -5.820 30.806 7.647   0.266  0.048  C15  ZPQ 7  
ZPQ O11  O11  O 0 1 N N N 0.921   -5.691 30.263 6.296   0.018  -0.422 O11  ZPQ 8  
ZPQ C16  C16  C 0 1 N N N 0.373   -4.438 30.140 5.252   0.189  0.411  C16  ZPQ 9  
ZPQ C17  C17  C 0 1 N N N 0.801   -7.380 33.186 9.006   -2.456 -0.547 C17  ZPQ 10 
ZPQ O12  O12  O 0 1 N N N 0.998   -3.394 30.307 5.440   0.552  1.555  O12  ZPQ 11 
ZPQ N2   N2   N 0 1 N N N -0.937  -4.450 29.811 3.997   -0.041 -0.025 N2   ZPQ 12 
ZPQ C21  C21  C 0 1 N N R -1.850  -3.334 29.605 2.861   0.145  0.881  C21  ZPQ 13 
ZPQ C22  C22  C 0 1 N N N -2.048  -3.153 28.076 2.437   1.615  0.871  C22  ZPQ 14 
ZPQ S2   S2   S 0 1 N N N -0.890  -2.090 27.255 3.824   2.648  1.419  S2   ZPQ 15 
ZPQ O22  O22  O 0 1 N N N -1.514  -1.657 26.029 4.868   2.568  0.459  O22  ZPQ 16 
ZPQ O23  O23  O 0 1 N N N -0.495  -1.013 28.165 4.102   2.363  2.783  O23  ZPQ 17 
ZPQ C23  C23  C 0 1 N N N 0.466   -3.191 26.913 3.041   4.281  1.305  C23  ZPQ 18 
ZPQ C25  C25  C 0 1 N N N -3.114  -3.799 30.250 1.709   -0.713 0.425  C25  ZPQ 19 
ZPQ O2   O2   O 0 1 N N N -4.137  -4.012 29.607 1.826   -1.412 -0.559 O2   ZPQ 20 
ZPQ N3   N3   N 0 1 N N N -3.036  -3.986 31.619 0.550   -0.704 1.112  N3   ZPQ 21 
ZPQ C31  C31  C 0 1 N N S -4.222  -4.477 32.376 -0.570  -1.538 0.669  C31  ZPQ 22 
ZPQ C32  C32  C 0 1 N N S -4.984  -3.388 33.183 -1.885  -0.931 1.163  C32  ZPQ 23 
ZPQ C33  C33  C 0 1 N N N -3.795  -5.664 33.304 -0.413  -2.949 1.240  C33  ZPQ 24 
ZPQ C34  C34  C 0 1 N N N -3.262  -6.903 32.509 0.838   -3.602 0.648  C34  ZPQ 25 
ZPQ C35  C35  C 0 1 N N N -4.329  -7.510 31.575 1.065   -4.962 1.312  C35  ZPQ 26 
ZPQ C36  C36  C 0 1 N N N -2.805  -7.987 33.500 0.648   -3.794 -0.858 C36  ZPQ 27 
ZPQ C37  C37  C 0 1 N N N -5.360  -2.194 32.283 -2.042  0.479  0.592  C37  ZPQ 28 
ZPQ C38  C38  C 0 1 N N R -6.662  -1.543 32.754 -3.399  1.050  1.009  C38  ZPQ 29 
ZPQ C39  C39  C 0 1 N N N -6.726  -0.100 32.239 -3.494  2.512  0.570  C39  ZPQ 30 
ZPQ C30  C30  C 0 1 N N N -7.878  -2.299 32.209 -4.501  0.256  0.354  C30  ZPQ 31 
ZPQ O31  O31  O 0 1 N N N -4.155  -2.894 34.233 -1.873  -0.868 2.591  O31  ZPQ 32 
ZPQ O32  O32  O 0 1 N N N -7.910  -2.765 31.080 -4.227  -0.674 -0.375 O32  ZPQ 33 
ZPQ N4   N4   N 0 1 N N N -8.936  -2.398 33.075 -5.790  0.581  0.578  N4   ZPQ 34 
ZPQ C41  C41  C 0 1 N N S -10.177 -3.079 32.660 -6.860  -0.191 -0.059 C41  ZPQ 35 
ZPQ C42  C42  C 0 1 N N N -11.069 -3.460 33.871 -7.175  -1.423 0.790  C42  ZPQ 36 
ZPQ C43  C43  C 0 1 N N N -12.243 -4.361 33.434 -8.351  -2.182 0.172  C43  ZPQ 37 
ZPQ C44  C44  C 0 1 N N N -11.622 -2.212 34.557 -5.949  -2.336 0.839  C44  ZPQ 38 
ZPQ C45  C45  C 0 1 N N N -10.882 -2.136 31.636 -8.094  0.666  -0.178 C45  ZPQ 39 
ZPQ O4   O4   O 0 1 N N N -10.785 -0.933 31.726 -8.275  1.580  0.599  O4   ZPQ 40 
ZPQ N5   N5   N 0 1 N N N -11.611 -2.778 30.642 -8.996  0.418  -1.148 N5   ZPQ 41 
ZPQ C51  C51  C 0 1 N N N -12.352 -2.035 29.595 -10.246 1.180  -1.199 C51  ZPQ 42 
ZPQ C52  C52  C 0 1 N N N -11.691 -2.175 28.184 -11.085 0.705  -2.387 C52  ZPQ 43 
ZPQ C53  C53  C 0 1 N N N -10.312 -1.509 28.149 -12.442 1.412  -2.368 C53  ZPQ 44 
ZPQ C54  C54  C 0 1 N N N -11.529 -3.647 27.815 -10.356 1.034  -3.691 C54  ZPQ 45 
ZPQ H11  H11  H 0 1 N N N 1.612   -5.951 35.471 10.608  -1.744 -2.854 H11  ZPQ 46 
ZPQ H141 1H14 H 0 0 N N N 2.859   -2.594 35.400 11.557  1.389  -3.601 H141 ZPQ 47 
ZPQ H142 2H14 H 0 0 N N N 4.487   -3.136 34.869 10.783  0.237  -4.717 H142 ZPQ 48 
ZPQ H143 3H14 H 0 0 N N N 3.673   -3.952 36.247 9.994   1.791  -4.353 H143 ZPQ 49 
ZPQ H151 1H15 H 0 0 N N N 2.497   -6.887 30.742 7.735   1.304  0.370  H151 ZPQ 50 
ZPQ H152 2H15 H 0 0 N N N 2.904   -5.165 30.226 7.868   -0.394 0.886  H152 ZPQ 51 
ZPQ H171 1H17 H 0 0 N N N -0.140  -7.204 33.727 9.742   -2.518 0.254  H171 ZPQ 52 
ZPQ H172 2H17 H 0 0 N N N 1.310   -8.258 33.611 8.002   -2.481 -0.122 H172 ZPQ 53 
ZPQ H173 3H17 H 0 0 N N N 0.584   -7.561 32.123 9.134   -3.300 -1.225 H173 ZPQ 54 
ZPQ HN2  HN2  H 0 1 N N N -1.339  -5.358 29.691 3.847   -0.331 -0.938 HN2  ZPQ 55 
ZPQ H21  H21  H 0 1 N N N -1.503  -2.374 30.016 3.151   -0.142 1.891  H21  ZPQ 56 
ZPQ H221 1H22 H 0 0 N N N -3.030  -2.671 27.958 2.147   1.903  -0.140 H221 ZPQ 57 
ZPQ H222 2H22 H 0 0 N N N -1.961  -4.148 27.615 1.592   1.754  1.545  H222 ZPQ 58 
ZPQ H231 1H23 H 0 0 N N N 0.333   -4.123 27.481 2.172   4.313  1.962  H231 ZPQ 59 
ZPQ H232 2H23 H 0 0 N N N 1.411   -2.712 27.210 3.754   5.048  1.608  H232 ZPQ 60 
ZPQ H233 3H23 H 0 0 N N N 0.492   -3.418 25.837 2.727   4.462  0.277  H233 ZPQ 61 
ZPQ HN3  HN3  H 0 1 N N N -2.182  -3.791 32.101 0.456   -0.145 1.899  HN3  ZPQ 62 
ZPQ H31  H31  H 0 1 N N N -4.946  -4.817 31.621 -0.579  -1.586 -0.420 H31  ZPQ 63 
ZPQ H32  H32  H 0 1 N N N -5.896  -3.852 33.587 -2.718  -1.552 0.834  H32  ZPQ 64 
ZPQ H331 1H33 H 0 0 N N N -4.688  -5.987 33.859 -0.315  -2.892 2.325  H331 ZPQ 65 
ZPQ H332 2H33 H 0 0 N N N -2.994  -5.311 33.970 -1.289  -3.544 0.985  H332 ZPQ 66 
ZPQ H34  H34  H 0 1 N N N -2.425  -6.554 31.887 1.701   -2.962 0.827  H34  ZPQ 67 
ZPQ H351 1H35 H 0 0 N N N -3.975  -8.480 31.196 0.201   -5.602 1.133  H351 ZPQ 68 
ZPQ H352 2H35 H 0 0 N N N -4.507  -6.828 30.730 1.956   -5.427 0.890  H352 ZPQ 69 
ZPQ H353 3H35 H 0 0 N N N -5.266  -7.654 32.133 1.200   -4.825 2.385  H353 ZPQ 70 
ZPQ H361 1H36 H 0 0 N N N -3.554  -8.092 34.299 0.486   -2.825 -1.330 H361 ZPQ 71 
ZPQ H362 2H36 H 0 0 N N N -1.838  -7.698 33.939 1.539   -4.260 -1.279 H362 ZPQ 72 
ZPQ H363 3H36 H 0 0 N N N -2.696  -8.945 32.971 -0.216  -4.435 -1.036 H363 ZPQ 73 
ZPQ H371 1H37 H 0 0 N N N -5.501  -2.559 31.255 -1.984  0.439  -0.496 H371 ZPQ 74 
ZPQ H372 2H37 H 0 0 N N N -4.552  -1.448 32.322 -1.247  1.118  0.975  H372 ZPQ 75 
ZPQ H38  H38  H 0 1 N N N -6.679  -1.567 33.854 -3.502  0.988  2.092  H38  ZPQ 76 
ZPQ H391 1H39 H 0 0 N N N -7.639  0.035  31.640 -4.480  2.904  0.822  H391 ZPQ 77 
ZPQ H392 2H39 H 0 0 N N N -5.844  0.106  31.615 -2.729  3.096  1.082  H392 ZPQ 78 
ZPQ H393 3H39 H 0 0 N N N -6.741  0.594  33.092 -3.341  2.579  -0.507 H393 ZPQ 79 
ZPQ HO31 HO31 H 0 0 N N N -3.268  -2.784 33.912 -1.123  -0.311 2.840  HO31 ZPQ 80 
ZPQ HN4  HN4  H 0 1 N N N -8.866  -2.007 33.993 -6.008  1.325  1.160  HN4  ZPQ 81 
ZPQ H41  H41  H 0 1 N N N -9.959  -4.045 32.182 -6.540  -0.506 -1.052 H41  ZPQ 82 
ZPQ H42  H42  H 0 1 N N N -10.436 -4.013 34.581 -7.436  -1.111 1.802  H42  ZPQ 83 
ZPQ H431 1H43 H 0 0 N N N -11.849 -5.304 33.027 -8.130  -2.408 -0.871 H431 ZPQ 84 
ZPQ H432 2H43 H 0 0 N N N -12.832 -3.846 32.661 -8.512  -3.111 0.719  H432 ZPQ 85 
ZPQ H433 3H43 H 0 0 N N N -12.884 -4.575 34.302 -9.250  -1.567 0.228  H433 ZPQ 86 
ZPQ H441 1H44 H 0 0 N N N -12.592 -1.948 34.111 -5.111  -1.796 1.280  H441 ZPQ 87 
ZPQ H442 2H44 H 0 0 N N N -10.917 -1.378 34.424 -6.173  -3.214 1.445  H442 ZPQ 88 
ZPQ H443 3H44 H 0 0 N N N -11.755 -2.412 35.631 -5.688  -2.649 -0.172 H443 ZPQ 89 
ZPQ HN5  HN5  H 0 1 N N N -11.637 -3.778 30.633 -8.818  -0.266 -1.813 HN5  ZPQ 90 
ZPQ H511 1H51 H 0 0 N N N -12.343 -0.969 29.867 -10.020 2.240  -1.315 H511 ZPQ 91 
ZPQ H512 2H51 H 0 0 N N N -13.376 -2.434 29.542 -10.803 1.027  -0.276 H512 ZPQ 92 
ZPQ H52  H52  H 0 1 N N N -12.353 -1.676 27.461 -11.236 -0.372 -2.317 H52  ZPQ 93 
ZPQ H531 1H53 H 0 0 N N N -9.579  -2.159 28.649 -13.040 1.073  -3.214 H531 ZPQ 94 
ZPQ H532 2H53 H 0 0 N N N -10.359 -0.541 28.669 -12.961 1.177  -1.439 H532 ZPQ 95 
ZPQ H533 3H53 H 0 0 N N N -10.008 -1.349 27.104 -12.291 2.489  -2.438 H533 ZPQ 96 
ZPQ H541 1H54 H 0 0 N N N -12.383 -4.219 28.206 -10.206 2.112  -3.761 H541 ZPQ 97 
ZPQ H542 2H54 H 0 0 N N N -10.597 -4.034 28.253 -9.390  0.531  -3.705 H542 ZPQ 98 
ZPQ H543 3H54 H 0 0 N N N -11.490 -3.749 26.720 -10.954 0.696  -4.537 H543 ZPQ 99 
# 
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 
ZPQ C11 C12  SING Y N 1  
ZPQ C11 C13  DOUB Y N 2  
ZPQ C11 H11  SING N N 3  
ZPQ C12 N11  DOUB Y N 4  
ZPQ C12 C14  SING N N 5  
ZPQ N11 N12  SING Y N 6  
ZPQ N12 C13  SING Y N 7  
ZPQ N12 C15  SING N N 8  
ZPQ C13 C17  SING N N 9  
ZPQ C14 H141 SING N N 10 
ZPQ C14 H142 SING N N 11 
ZPQ C14 H143 SING N N 12 
ZPQ C15 O11  SING N N 13 
ZPQ C15 H151 SING N N 14 
ZPQ C15 H152 SING N N 15 
ZPQ O11 C16  SING N N 16 
ZPQ C16 O12  DOUB N N 17 
ZPQ C16 N2   SING N N 18 
ZPQ C17 H171 SING N N 19 
ZPQ C17 H172 SING N N 20 
ZPQ C17 H173 SING N N 21 
ZPQ N2  C21  SING N N 22 
ZPQ N2  HN2  SING N N 23 
ZPQ C21 C22  SING N N 24 
ZPQ C21 C25  SING N N 25 
ZPQ C21 H21  SING N N 26 
ZPQ C22 S2   SING N N 27 
ZPQ C22 H221 SING N N 28 
ZPQ C22 H222 SING N N 29 
ZPQ S2  O22  DOUB N N 30 
ZPQ S2  O23  DOUB N N 31 
ZPQ S2  C23  SING N N 32 
ZPQ C23 H231 SING N N 33 
ZPQ C23 H232 SING N N 34 
ZPQ C23 H233 SING N N 35 
ZPQ C25 O2   DOUB N N 36 
ZPQ C25 N3   SING N N 37 
ZPQ N3  C31  SING N N 38 
ZPQ N3  HN3  SING N N 39 
ZPQ C31 C32  SING N N 40 
ZPQ C31 C33  SING N N 41 
ZPQ C31 H31  SING N N 42 
ZPQ C32 C37  SING N N 43 
ZPQ C32 O31  SING N N 44 
ZPQ C32 H32  SING N N 45 
ZPQ C33 C34  SING N N 46 
ZPQ C33 H331 SING N N 47 
ZPQ C33 H332 SING N N 48 
ZPQ C34 C35  SING N N 49 
ZPQ C34 C36  SING N N 50 
ZPQ C34 H34  SING N N 51 
ZPQ C35 H351 SING N N 52 
ZPQ C35 H352 SING N N 53 
ZPQ C35 H353 SING N N 54 
ZPQ C36 H361 SING N N 55 
ZPQ C36 H362 SING N N 56 
ZPQ C36 H363 SING N N 57 
ZPQ C37 C38  SING N N 58 
ZPQ C37 H371 SING N N 59 
ZPQ C37 H372 SING N N 60 
ZPQ C38 C39  SING N N 61 
ZPQ C38 C30  SING N N 62 
ZPQ C38 H38  SING N N 63 
ZPQ C39 H391 SING N N 64 
ZPQ C39 H392 SING N N 65 
ZPQ C39 H393 SING N N 66 
ZPQ C30 O32  DOUB N N 67 
ZPQ C30 N4   SING N N 68 
ZPQ O31 HO31 SING N N 69 
ZPQ N4  C41  SING N N 70 
ZPQ N4  HN4  SING N N 71 
ZPQ C41 C42  SING N N 72 
ZPQ C41 C45  SING N N 73 
ZPQ C41 H41  SING N N 74 
ZPQ C42 C43  SING N N 75 
ZPQ C42 C44  SING N N 76 
ZPQ C42 H42  SING N N 77 
ZPQ C43 H431 SING N N 78 
ZPQ C43 H432 SING N N 79 
ZPQ C43 H433 SING N N 80 
ZPQ C44 H441 SING N N 81 
ZPQ C44 H442 SING N N 82 
ZPQ C44 H443 SING N N 83 
ZPQ C45 O4   DOUB N N 84 
ZPQ C45 N5   SING N N 85 
ZPQ N5  C51  SING N N 86 
ZPQ N5  HN5  SING N N 87 
ZPQ C51 C52  SING N N 88 
ZPQ C51 H511 SING N N 89 
ZPQ C51 H512 SING N N 90 
ZPQ C52 C53  SING N N 91 
ZPQ C52 C54  SING N N 92 
ZPQ C52 H52  SING N N 93 
ZPQ C53 H531 SING N N 94 
ZPQ C53 H532 SING N N 95 
ZPQ C53 H533 SING N N 96 
ZPQ C54 H541 SING N N 97 
ZPQ C54 H542 SING N N 98 
ZPQ C54 H543 SING N N 99 
# 
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 
ZPQ SMILES           ACDLabs              10.04 O=C(OCn1nc(cc1C)C)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)CS(=O)(=O)C 
ZPQ InChI            InChI                1.02b 
;InChI=1/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1/f/h31-34H
;
ZPQ InChIKey         InChI                1.02b OFAZWNGNAATRSH-DOXHCZNADA 
ZPQ SMILES_CANONICAL CACTVS               3.341 CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C 
ZPQ SMILES           CACTVS               3.341 CC(C)CNC(=O)[CH](NC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC(=O)[CH](C[S](C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C 
ZPQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(n(n1)COC(=O)N[C@@H](CS(=O)(=O)C)C(=O)N[C@@H](CC(C)C)[C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C)O)C 
ZPQ SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(n(n1)COC(=O)NC(CS(=O)(=O)C)C(=O)NC(CC(C)C)C(CC(C)C(=O)NC(C(C)C)C(=O)NCC(C)C)O)C 
# 
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 
ZPQ "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-(2-methylpropyl)-L-valinamide 
ZPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(3,5-dimethylpyrazol-1-yl)methyl N-[(2R)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxo-butan-2-yl]amino]-8-oxo-octan-4-yl]amino]-3-methylsulfonyl-1-oxo-propan-2-yl]carbamate" 
# 
