data_RUN
# 
_chem_comp.id                                    RUN 
_chem_comp.name                                  2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H46 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SB206343 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        638.796 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RUN 
_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        1HPS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
RUN "C1'"  'C1"'  C 0 1 N N N -11.087 15.245 32.983 -1.829 0.166  7.484   "C1'"  RUN 1  
RUN "O1'"  'O1"'  O 0 1 N N N -12.139 15.828 33.314 -1.404 -0.712 8.206   "O1'"  RUN 2  
RUN C2D    'C2"'  C 0 1 N N N -10.163 14.628 34.037 -2.990 1.015  7.935   C2D    RUN 3  
RUN "C3'"  'C3"'  C 0 1 N N N -10.932 13.654 34.918 -3.892 0.196  8.860   "C3'"  RUN 4  
RUN C4D    'C4"'  C 0 1 N N N -9.559  15.792 34.829 -2.465 2.239  8.687   C4D    RUN 5  
RUN "N1'"  "N1'"  N 0 1 Y N N -11.615 15.740 30.760 -0.171 -0.294 5.665   "N1'"  RUN 6  
RUN "C2'"  "C2'"  C 0 1 Y N N -10.974 15.449 29.634 0.063  0.248  4.458   "C2'"  RUN 7  
RUN "N3'"  "N3'"  N 0 1 Y N N -9.832  14.778 29.708 -0.784 1.223  4.245   "N3'"  RUN 8  
RUN "C4'"  "C4'"  C 0 1 Y N N -9.693  14.594 30.999 -1.601 1.347  5.290   "C4'"  RUN 9  
RUN "C5'"  "C5'"  C 0 1 Y N N -10.781 15.177 31.626 -1.235 0.393  6.220   "C5'"  RUN 10 
RUN C1     C1     C 0 1 N N R -11.598 15.911 28.313 1.140  -0.192 3.501   C1     RUN 11 
RUN C2     C2     C 0 1 N N N -10.572 16.397 27.332 0.682  0.065  2.064   C2     RUN 12 
RUN C3     C3     C 0 1 N N S -9.750  17.609 27.667 -0.521 -0.822 1.745   C3     RUN 13 
RUN O3     O3     O 0 1 N N N -10.280 18.752 27.016 -0.132 -2.196 1.817   O3     RUN 14 
RUN C4     C4     C 0 1 N N S -8.332  17.385 27.124 -1.027 -0.509 0.336   C4     RUN 15 
RUN N5     N5     N 0 1 N N N -8.266  17.568 25.665 0.039  -0.766 -0.634  N5     RUN 16 
RUN C6     C6     C 0 1 N N N -8.080  16.562 24.802 0.099  -0.050 -1.775  C6     RUN 17 
RUN O6     O6     O 0 1 N N N -7.939  15.397 25.190 -0.669 0.869  -1.954  O6     RUN 18 
RUN C7     C7     C 0 1 N N S -8.048  16.965 23.327 1.121  -0.394 -2.827  C7     RUN 19 
RUN N8     N8     N 0 1 N N N -6.707  17.036 22.791 0.707  0.170  -4.113  N8     RUN 20 
RUN C9     C9     C 0 1 N N N -6.219  18.175 22.296 1.054  -0.443 -5.262  C9     RUN 21 
RUN O9     O9     O 0 1 N N N -6.919  19.198 22.272 1.711  -1.465 -5.230  O9     RUN 22 
RUN C10    C10    C 0 1 N N N -8.899  15.985 22.456 2.479  0.186  -2.428  C10    RUN 23 
RUN C11    C11    C 0 1 N N N -8.296  14.620 22.177 3.536  -0.239 -3.448  C11    RUN 24 
RUN C12    C12    C 0 1 N N N -9.267  16.629 21.134 2.390  1.713  -2.394  C12    RUN 25 
RUN CA     CA     C 0 1 N N N -12.350 14.800 27.591 2.422  0.595  3.777   CA     RUN 26 
RUN C1A    C1A    C 0 1 Y N N -13.317 14.133 28.531 2.950  0.233  5.141   C1A    RUN 27 
RUN C2A    C2A    C 0 1 Y N N -13.101 12.805 28.916 3.840  -0.815 5.282   C2A    RUN 28 
RUN C3A    C3A    C 0 1 Y N N -13.964 12.222 29.834 4.324  -1.147 6.533   C3A    RUN 29 
RUN C4A    C4A    C 0 1 Y N N -15.025 12.961 30.355 3.920  -0.430 7.644   C4A    RUN 30 
RUN C5A    C5A    C 0 1 Y N N -15.241 14.285 29.967 3.031  0.619  7.503   C5A    RUN 31 
RUN C6A    C6A    C 0 1 Y N N -14.388 14.873 29.052 2.550  0.953  6.251   C6A    RUN 32 
RUN CB     CB     C 0 1 N N N -7.411  18.355 27.843 -2.231 -1.397 0.017   CB     RUN 33 
RUN C1B    C1B    C 0 1 Y N N -6.010  18.272 27.291 -2.730 -1.089 -1.371  C1B    RUN 34 
RUN C2B    C2B    C 0 1 Y N N -5.237  17.127 27.526 -2.225 -1.780 -2.456  C2B    RUN 35 
RUN C3B    C3B    C 0 1 Y N N -3.959  17.037 26.991 -2.682 -1.496 -3.730  C3B    RUN 36 
RUN C4B    C4B    C 0 1 Y N N -3.462  18.084 26.229 -3.644 -0.522 -3.917  C4B    RUN 37 
RUN C5B    C5B    C 0 1 Y N N -4.239  19.228 25.999 -4.150 0.167  -2.832  C5B    RUN 38 
RUN C6B    C6B    C 0 1 Y N N -5.519  19.329 26.528 -3.696 -0.118 -1.558  C6B    RUN 39 
RUN OC     OC     O 0 1 N N N -4.930  18.294 21.755 0.674  0.076  -6.444  OC     RUN 40 
RUN CC     CC     C 0 1 N N N -3.803  17.562 22.232 1.048  -0.585 -7.682  CC     RUN 41 
RUN C1C    C1C    C 0 1 Y N N -2.503  18.346 22.086 0.502  0.192  -8.852  C1C    RUN 42 
RUN C2C    C2C    C 0 1 Y N N -2.054  18.748 20.830 1.259  1.195  -9.429  C2C    RUN 43 
RUN C3C    C3C    C 0 1 Y N N -0.866  19.483 20.717 0.758  1.908  -10.502 C3C    RUN 44 
RUN C4C    C4C    C 0 1 Y N N -0.120  19.819 21.852 -0.498 1.618  -10.998 C4C    RUN 45 
RUN C5C    C5C    C 0 1 Y N N -0.575  19.412 23.102 -1.255 0.615  -10.422 C5C    RUN 46 
RUN C6C    C6C    C 0 1 Y N N -1.763  18.678 23.218 -0.752 -0.100 -9.351  C6C    RUN 47 
RUN "H2'"  'H2"'  H 0 1 N N N -9.345  14.030 33.570 -3.561 1.340  7.065   "H2'"  RUN 48 
RUN "H3'1" '1H3"' H 0 0 N N N -10.259 13.204 35.685 -4.732 0.810  9.186   "H3'1" RUN 49 
RUN "H3'2" '2H3"' H 0 0 N N N -11.826 14.131 35.380 -4.266 -0.675 8.324   "H3'2" RUN 50 
RUN "H3'3" '3H3"' H 0 0 N N N -11.452 12.873 34.315 -3.321 -0.129 9.729   "H3'3" RUN 51 
RUN "H4'1" '1H4"' H 0 0 N N N -8.886  15.342 35.596 -1.894 1.914  9.556   "H4'1" RUN 52 
RUN "H4'2" '2H4"' H 0 0 N N N -9.049  16.545 34.184 -1.822 2.823  8.028   "H4'2" RUN 53 
RUN "H4'3" '3H4"' H 0 0 N N N -10.326 16.474 35.262 -3.304 2.853  9.013   "H4'3" RUN 54 
RUN HN1    HN1    H 0 1 N N N -12.487 16.245 30.913 0.314  -1.029 6.071   HN1    RUN 55 
RUN "H4'"  "H4'"  H 0 1 N N N -8.842  14.062 31.459 -2.401 2.065  5.392   "H4'"  RUN 56 
RUN H1     H1     H 0 1 N N N -12.289 16.729 28.620 1.332  -1.257 3.635   H1     RUN 57 
RUN H21    1H2    H 0 1 N N N -9.883  15.554 27.089 1.496  -0.164 1.376   H21    RUN 58 
RUN H22    2H2    H 0 1 N N N -11.069 16.564 26.348 0.400  1.112  1.955   H22    RUN 59 
RUN H3     H3     H 0 1 N N N -9.753  17.765 28.771 -1.315 -0.631 2.467   H3     RUN 60 
RUN HO3    HO3    H 0 1 N N N -9.760  19.518 27.227 0.569  -2.322 1.164   HO3    RUN 61 
RUN H4     H4     H 0 1 N N N -8.016  16.332 27.313 -1.324 0.538  0.281   H4     RUN 62 
RUN HN5    HN5    H 0 1 N N N -8.357  18.476 25.209 0.703  -1.450 -0.455  HN5    RUN 63 
RUN H7     H7     H 0 1 N N N -8.488  17.988 23.282 1.202  -1.478 -2.915  H7     RUN 64 
RUN HN8    HN8    H 0 1 N N N -6.070  16.239 22.760 0.183  0.986  -4.139  HN8    RUN 65 
RUN H10    H10    H 0 1 N N N -9.792  15.789 23.093 2.757  -0.182 -1.441  H10    RUN 66 
RUN H111   1H11   H 0 0 N N N -8.903  13.920 21.555 4.504  0.174  -3.164  H111   RUN 67 
RUN H112   2H11   H 0 0 N N N -7.285  14.743 21.721 3.600  -1.327 -3.472  H112   RUN 68 
RUN H113   3H11   H 0 0 N N N -8.027  14.126 23.140 3.259  0.129  -4.435  H113   RUN 69 
RUN H121   1H12   H 0 0 N N N -9.874  15.929 20.512 2.181  2.087  -3.397  H121   RUN 70 
RUN H122   2H12   H 0 0 N N N -9.781  17.607 21.279 1.589  2.016  -1.720  H122   RUN 71 
RUN H123   3H12   H 0 0 N N N -8.366  16.994 20.586 3.336  2.125  -2.042  H123   RUN 72 
RUN HA1    1HA    H 0 1 N N N -12.853 15.169 26.667 3.169  0.351  3.022   HA1    RUN 73 
RUN HA2    2HA    H 0 1 N N N -11.656 14.066 27.117 2.206  1.663  3.742   HA2    RUN 74 
RUN H2A    H2A    H 0 1 N N N -12.260 12.224 28.500 4.156  -1.375 4.414   H2A    RUN 75 
RUN H3A    H3A    H 0 1 N N N -13.807 11.176 30.148 5.019  -1.967 6.643   H3A    RUN 76 
RUN H4A    H4A    H 0 1 N N N -15.704 12.490 31.085 4.298  -0.690 8.621   H4A    RUN 77 
RUN H5A    H5A    H 0 1 N N N -16.082 14.864 30.382 2.715  1.179  8.370   H5A    RUN 78 
RUN H6A    H6A    H 0 1 N N N -14.559 15.917 28.742 1.855  1.773  6.141   H6A    RUN 79 
RUN HB1    1HB    H 0 1 N N N -7.805  19.397 27.813 -1.934 -2.445 0.071   HB1    RUN 80 
RUN HB2    2HB    H 0 1 N N N -7.429  18.200 28.947 -3.025 -1.207 0.739   HB2    RUN 81 
RUN H2B    H2B    H 0 1 N N N -5.634  16.296 28.132 -1.473 -2.541 -2.309  H2B    RUN 82 
RUN H3B    H3B    H 0 1 N N N -3.342  16.139 27.170 -2.287 -2.036 -4.578  H3B    RUN 83 
RUN H4B    H4B    H 0 1 N N N -2.446  18.006 25.805 -4.001 -0.300 -4.912  H4B    RUN 84 
RUN H5B    H5B    H 0 1 N N N -3.838  20.058 25.394 -4.902 0.929  -2.979  H5B    RUN 85 
RUN H6B    H6B    H 0 1 N N N -6.131  20.228 26.346 -4.091 0.421  -0.710  H6B    RUN 86 
RUN HC1    1HC    H 0 1 N N N -3.955  17.226 23.284 2.134  -0.634 -7.754  HC1    RUN 87 
RUN HC2    2HC    H 0 1 N N N -3.730  16.565 21.737 0.637  -1.594 -7.693  HC2    RUN 88 
RUN H2C    H2C    H 0 1 N N N -2.635  18.485 19.930 2.241  1.421  -9.041  H2C    RUN 89 
RUN H3C    H3C    H 0 1 N N N -0.513  19.801 19.721 1.349  2.691  -10.952 H3C    RUN 90 
RUN H4C    H4C    H 0 1 N N N 0.814   20.397 21.762 -0.890 2.176  -11.836 H4C    RUN 91 
RUN H5C    H5C    H 0 1 N N N 0.006   19.671 24.002 -2.237 0.389  -10.809 H5C    RUN 92 
RUN H6C    H6C    H 0 1 N N N -2.119  18.358 24.211 -1.343 -0.884 -8.901  H6C    RUN 93 
# 
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 
RUN "C1'" "O1'"  DOUB N N 1  
RUN "C1'" C2D    SING N N 2  
RUN "C1'" "C5'"  SING N N 3  
RUN C2D   "C3'"  SING N N 4  
RUN C2D   C4D    SING N N 5  
RUN C2D   "H2'"  SING N N 6  
RUN "C3'" "H3'1" SING N N 7  
RUN "C3'" "H3'2" SING N N 8  
RUN "C3'" "H3'3" SING N N 9  
RUN C4D   "H4'1" SING N N 10 
RUN C4D   "H4'2" SING N N 11 
RUN C4D   "H4'3" SING N N 12 
RUN "N1'" "C2'"  SING Y N 13 
RUN "N1'" "C5'"  SING Y N 14 
RUN "N1'" HN1    SING N N 15 
RUN "C2'" "N3'"  DOUB Y N 16 
RUN "C2'" C1     SING N N 17 
RUN "N3'" "C4'"  SING Y N 18 
RUN "C4'" "C5'"  DOUB Y N 19 
RUN "C4'" "H4'"  SING N N 20 
RUN C1    C2     SING N N 21 
RUN C1    CA     SING N N 22 
RUN C1    H1     SING N N 23 
RUN C2    C3     SING N N 24 
RUN C2    H21    SING N N 25 
RUN C2    H22    SING N N 26 
RUN C3    O3     SING N N 27 
RUN C3    C4     SING N N 28 
RUN C3    H3     SING N N 29 
RUN O3    HO3    SING N N 30 
RUN C4    N5     SING N N 31 
RUN C4    CB     SING N N 32 
RUN C4    H4     SING N N 33 
RUN N5    C6     SING N N 34 
RUN N5    HN5    SING N N 35 
RUN C6    O6     DOUB N N 36 
RUN C6    C7     SING N N 37 
RUN C7    N8     SING N N 38 
RUN C7    C10    SING N N 39 
RUN C7    H7     SING N N 40 
RUN N8    C9     SING N N 41 
RUN N8    HN8    SING N N 42 
RUN C9    O9     DOUB N N 43 
RUN C9    OC     SING N N 44 
RUN C10   C11    SING N N 45 
RUN C10   C12    SING N N 46 
RUN C10   H10    SING N N 47 
RUN C11   H111   SING N N 48 
RUN C11   H112   SING N N 49 
RUN C11   H113   SING N N 50 
RUN C12   H121   SING N N 51 
RUN C12   H122   SING N N 52 
RUN C12   H123   SING N N 53 
RUN CA    C1A    SING N N 54 
RUN CA    HA1    SING N N 55 
RUN CA    HA2    SING N N 56 
RUN C1A   C2A    DOUB Y N 57 
RUN C1A   C6A    SING Y N 58 
RUN C2A   C3A    SING Y N 59 
RUN C2A   H2A    SING N N 60 
RUN C3A   C4A    DOUB Y N 61 
RUN C3A   H3A    SING N N 62 
RUN C4A   C5A    SING Y N 63 
RUN C4A   H4A    SING N N 64 
RUN C5A   C6A    DOUB Y N 65 
RUN C5A   H5A    SING N N 66 
RUN C6A   H6A    SING N N 67 
RUN CB    C1B    SING N N 68 
RUN CB    HB1    SING N N 69 
RUN CB    HB2    SING N N 70 
RUN C1B   C2B    DOUB Y N 71 
RUN C1B   C6B    SING Y N 72 
RUN C2B   C3B    SING Y N 73 
RUN C2B   H2B    SING N N 74 
RUN C3B   C4B    DOUB Y N 75 
RUN C3B   H3B    SING N N 76 
RUN C4B   C5B    SING Y N 77 
RUN C4B   H4B    SING N N 78 
RUN C5B   C6B    DOUB Y N 79 
RUN C5B   H5B    SING N N 80 
RUN C6B   H6B    SING N N 81 
RUN OC    CC     SING N N 82 
RUN CC    C1C    SING N N 83 
RUN CC    HC1    SING N N 84 
RUN CC    HC2    SING N N 85 
RUN C1C   C2C    DOUB Y N 86 
RUN C1C   C6C    SING Y N 87 
RUN C2C   C3C    SING Y N 88 
RUN C2C   H2C    SING N N 89 
RUN C3C   C4C    DOUB Y N 90 
RUN C3C   H3C    SING N N 91 
RUN C4C   C5C    SING Y N 92 
RUN C4C   H4C    SING N N 93 
RUN C5C   C6C    DOUB Y N 94 
RUN C5C   H5C    SING N N 95 
RUN C6C   H6C    SING N N 96 
# 
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 
RUN SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(C(=O)NC(C(O)CC(c2ncc(n2)C(=O)C(C)C)Cc3ccccc3)Cc4ccccc4)C(C)C 
RUN InChI            InChI                1.02b 
;InChI=1/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1/f/h40-42H
;
RUN InChIKey         InChI                1.02b RQAVEWKEUKIFLD-XGVFFRBVDW 
RUN SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C 
RUN SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C 
RUN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc2ccccc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4ccccc4 
RUN SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4ccccc4 
# 
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 
RUN "SYSTEMATIC NAME" ACDLabs              10.04 N-{(1S,2S,4R)-1-benzyl-2-hydroxy-4-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-5-phenylpentyl}-N~2~-[(benzyloxy)carbonyl]-L-valinamide                           
RUN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-[4-(2-methylpropanoyl)-3H-imidazol-2-yl]-1,6-diphenyl-hexan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamate" 
# 
