data_VS2
# 
_chem_comp.id                                    VS2 
_chem_comp.name                                  3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H38 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-06-09 
_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                        598.752 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VS2 
_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        1F2A 
_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 
VS2 C1   C1   C 0 1 Y N N 1.142  -12.973 1.191  -1.487 -0.680 -7.079 C1   VS2 1  
VS2 C2   C2   C 0 1 Y N N 0.947  -12.272 -0.019 -2.725 -1.245 -7.318 C2   VS2 2  
VS2 C3   C3   C 0 1 Y N N -0.355 -11.946 -0.454 -2.880 -2.165 -8.338 C3   VS2 3  
VS2 C4   C4   C 0 1 Y N N -1.467 -12.317 0.315  -1.796 -2.519 -9.120 C4   VS2 4  
VS2 C5   C5   C 0 1 Y N N -1.284 -13.021 1.513  -0.558 -1.954 -8.881 C5   VS2 5  
VS2 C6   C6   C 0 1 Y N N 0.015  -13.351 1.954  -0.404 -1.031 -7.864 C6   VS2 6  
VS2 C7   C7   C 0 1 N N N 2.535  -13.113 1.761  -1.318 0.322  -5.967 C7   VS2 7  
VS2 O1   O1   O 0 1 N N N 2.952  -11.906 2.402  -0.969 -0.370 -4.739 O1   VS2 8  
VS2 C8   C8   C 0 1 N N N 4.061  -11.906 3.160  -0.768 0.328  -3.606 C8   VS2 9  
VS2 O2   O2   O 0 1 N N N 4.633  -12.937 3.516  -0.878 1.538  -3.611 O2   VS2 10 
VS2 N1   N1   N 0 1 N N N 4.371  -10.669 3.642  -0.449 -0.315 -2.465 N1   VS2 11 
VS2 C9   C9   C 0 1 N N S 5.375  -10.456 4.698  -0.236 0.444  -1.231 C9   VS2 12 
VS2 C10  C10  C 0 1 N N N 5.722  -8.968  4.839  -1.563 0.582  -0.482 C10  VS2 13 
VS2 C11  C11  C 0 1 Y N N 5.991  -8.340  3.500  -2.558 1.306  -1.351 C11  VS2 14 
VS2 C12  C12  C 0 1 Y N N 5.217  -7.227  3.141  -3.380 0.592  -2.204 C12  VS2 15 
VS2 C13  C13  C 0 1 Y N N 5.368  -6.643  1.876  -4.293 1.256  -3.001 C13  VS2 16 
VS2 C14  C14  C 0 1 Y N N 6.289  -7.162  0.955  -4.385 2.634  -2.947 C14  VS2 17 
VS2 C15  C15  C 0 1 Y N N 7.060  -8.278  1.304  -3.564 3.348  -2.094 C15  VS2 18 
VS2 C16  C16  C 0 1 Y N N 6.915  -8.867  2.576  -2.654 2.684  -1.293 C16  VS2 19 
VS2 C17  C17  C 0 1 N N N 4.858  -10.962 5.998  0.758  -0.279 -0.361 C17  VS2 20 
VS2 O3   O3   O 0 1 N N N 3.651  -10.954 6.265  1.242  -1.326 -0.736 O3   VS2 21 
VS2 N2   N2   N 0 1 N N N 5.772  -11.359 6.916  1.111  0.237  0.832  N2   VS2 22 
VS2 C18  C18  C 0 1 N N S 5.306  -11.784 8.237  2.078  -0.466 1.677  C18  VS2 23 
VS2 C19  C19  C 0 1 N N N 5.613  -13.308 8.406  3.492  0.011  1.341  C19  VS2 24 
VS2 C20  C20  C 0 1 N N N 4.820  -14.180 7.427  3.793  -0.281 -0.129 C20  VS2 25 
VS2 C21  C21  C 0 1 Y N N 5.124  -15.640 7.626  5.185  0.189  -0.461 C21  VS2 26 
VS2 C22  C22  C 0 1 Y N N 4.638  -16.337 8.745  6.259  -0.667 -0.310 C22  VS2 27 
VS2 C23  C23  C 0 1 Y N N 4.988  -17.685 8.953  7.537  -0.235 -0.614 C23  VS2 28 
VS2 C24  C24  C 0 1 Y N N 5.825  -18.337 8.030  7.740  1.053  -1.069 C24  VS2 29 
VS2 C25  C25  C 0 1 Y N N 6.299  -17.654 6.899  6.666  1.910  -1.220 C25  VS2 30 
VS2 C26  C26  C 0 1 Y N N 5.950  -16.308 6.701  5.388  1.477  -0.921 C26  VS2 31 
VS2 C28  C28  C 0 1 N N N 7.221  -11.357 9.630  0.363  -0.652 3.485  C28  VS2 32 
VS2 S1   S1   S 0 1 N N N 7.806  -11.748 11.214 0.007  -0.305 5.230  S1   VS2 33 
VS2 O4   O4   O 0 1 N N N 6.963  -12.822 11.716 0.859  -1.100 6.043  O4   VS2 34 
VS2 O5   O5   O 0 1 N N N 7.947  -10.599 12.082 -0.033 1.102  5.422  O5   VS2 35 
VS2 C29  C29  C 0 1 N N N 9.465  -12.437 10.886 -1.680 -0.962 5.324  C29  VS2 36 
VS2 C30  C30  C 0 1 Y N N 9.515  -13.709 10.020 -2.212 -0.784 6.722  C30  VS2 37 
VS2 C31  C31  C 0 1 Y N N 8.968  -14.903 10.522 -2.891 0.371  7.061  C31  VS2 38 
VS2 C32  C32  C 0 1 Y N N 8.851  -16.048 9.711  -3.378 0.535  8.344  C32  VS2 39 
VS2 C33  C33  C 0 1 Y N N 9.293  -16.021 8.378  -3.187 -0.456 9.288  C33  VS2 40 
VS2 C34  C34  C 0 1 Y N N 9.882  -14.857 7.868  -2.509 -1.612 8.949  C34  VS2 41 
VS2 C35  C35  C 0 1 Y N N 9.995  -13.710 8.689  -2.026 -1.778 7.665  C35  VS2 42 
VS2 C27  C27  C 0 1 N N N 5.941  -11.013 9.392  1.777  -0.174 3.149  C27  VS2 43 
VS2 H21  1H2  H 0 1 N N N 1.817  -11.977 -0.628 -3.572 -0.968 -6.708 H21  VS2 44 
VS2 H31  1H3  H 0 1 N N N -0.504 -11.398 -1.399 -3.848 -2.607 -8.525 H31  VS2 45 
VS2 H41  1H4  H 0 1 N N N -2.484 -12.055 -0.022 -1.917 -3.239 -9.916 H41  VS2 46 
VS2 H51  1H5  H 0 1 N N N -2.163 -13.315 2.109  0.288  -2.231 -9.491 H51  VS2 47 
VS2 H61  1H6  H 0 1 N N N 0.149  -13.905 2.897  0.563  -0.589 -7.677 H61  VS2 48 
VS2 H71  1H7  H 0 1 N N N 2.612  -13.989 2.445  -2.251 0.867  -5.824 H71  VS2 49 
VS2 H72  2H7  H 0 1 N N N 3.265  -13.439 0.984  -0.524 1.023  -6.227 H72  VS2 50 
VS2 HN11 1HN1 H 0 0 N N N 3.851  -9.903  3.212  -0.361 -1.281 -2.462 HN11 VS2 51 
VS2 H91  1H9  H 0 1 N N N 6.297  -11.013 4.412  0.147  1.435  -1.475 H91  VS2 52 
VS2 H101 1H10 H 0 0 N N N 4.932  -8.415  5.398  -1.947 -0.408 -0.237 H101 VS2 53 
VS2 H102 2H10 H 0 0 N N N 6.572  -8.811  5.542  -1.405 1.147  0.436  H102 VS2 54 
VS2 H121 1H12 H 0 0 N N N 4.487  -6.809  3.855  -3.308 -0.484 -2.246 H121 VS2 55 
VS2 H131 1H13 H 0 0 N N N 4.756  -5.766  1.602  -4.934 0.698  -3.668 H131 VS2 56 
VS2 H141 1H14 H 0 0 N N N 6.406  -6.695  -0.037 -5.097 3.153  -3.571 H141 VS2 57 
VS2 H151 1H15 H 0 0 N N N 7.780  -8.692  0.578  -3.636 4.425  -2.051 H151 VS2 58 
VS2 H161 1H16 H 0 0 N N N 7.526  -9.743  2.849  -2.013 3.242  -0.627 H161 VS2 59 
VS2 HN21 1HN2 H 0 0 N N N 6.750  -11.339 6.630  0.724  1.074  1.131  HN21 VS2 60 
VS2 H181 1H18 H 0 0 N N N 4.212  -11.573 8.281  2.005  -1.539 1.498  H181 VS2 61 
VS2 H191 1H19 H 0 0 N N N 6.707  -13.507 8.325  3.565  1.084  1.520  H191 VS2 62 
VS2 H192 2H19 H 0 0 N N N 5.447  -13.635 9.458  4.212  -0.512 1.970  H192 VS2 63 
VS2 H201 1H20 H 0 0 N N N 3.725  -13.977 7.492  3.720  -1.353 -0.309 H201 VS2 64 
VS2 H202 2H20 H 0 0 N N N 4.989  -13.867 6.370  3.073  0.242  -0.759 H202 VS2 65 
VS2 H221 1H22 H 0 0 N N N 3.978  -15.823 9.464  6.100  -1.675 0.044  H221 VS2 66 
VS2 H231 1H23 H 0 0 N N N 4.608  -18.227 9.834  8.375  -0.905 -0.496 H231 VS2 67 
VS2 H241 1H24 H 0 0 N N N 6.111  -19.389 8.194  8.738  1.391  -1.306 H241 VS2 68 
VS2 H251 1H25 H 0 0 N N N 6.942  -18.172 6.169  6.826  2.918  -1.575 H251 VS2 69 
VS2 H261 1H26 H 0 0 N N N 6.326  -15.772 5.813  4.550  2.147  -1.039 H261 VS2 70 
VS2 H281 1H28 H 0 0 N N N 7.867  -10.544 9.224  -0.356 -0.128 2.856  H281 VS2 71 
VS2 H282 2H28 H 0 0 N N N 7.468  -12.213 8.960  0.290  -1.724 3.306  H282 VS2 72 
VS2 H291 1H29 H 0 0 N N N 10.117 -11.651 10.439 -2.319 -0.426 4.621  H291 VS2 73 
VS2 H292 2H29 H 0 0 N N N 9.995  -12.616 11.850 -1.672 -2.022 5.071  H292 VS2 74 
VS2 H311 1H31 H 0 0 N N N 8.624  -14.942 11.569 -3.040 1.146  6.324  H311 VS2 75 
VS2 H321 1H32 H 0 0 N N N 8.410  -16.971 10.122 -3.908 1.438  8.610  H321 VS2 76 
VS2 H331 1H33 H 0 0 N N N 9.178  -16.909 7.734  -3.568 -0.328 10.291 H331 VS2 77 
VS2 H341 1H34 H 0 0 N N N 10.253 -14.843 6.829  -2.360 -2.386 9.686  H341 VS2 78 
VS2 H351 1H35 H 0 0 N N N 10.466 -12.799 8.283  -1.496 -2.681 7.400  H351 VS2 79 
VS2 H271 1H27 H 0 0 N N N 5.852  -9.913  9.228  2.497  -0.697 3.778  H271 VS2 80 
VS2 H272 2H27 H 0 0 N N N 5.327  -11.113 10.317 1.850  0.898  3.328  H272 VS2 81 
# 
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 
VS2 C1  C2   DOUB Y N 1  
VS2 C1  C6   SING Y N 2  
VS2 C1  C7   SING N N 3  
VS2 C2  C3   SING Y N 4  
VS2 C2  H21  SING N N 5  
VS2 C3  C4   DOUB Y N 6  
VS2 C3  H31  SING N N 7  
VS2 C4  C5   SING Y N 8  
VS2 C4  H41  SING N N 9  
VS2 C5  C6   DOUB Y N 10 
VS2 C5  H51  SING N N 11 
VS2 C6  H61  SING N N 12 
VS2 C7  O1   SING N N 13 
VS2 C7  H71  SING N N 14 
VS2 C7  H72  SING N N 15 
VS2 O1  C8   SING N N 16 
VS2 C8  O2   DOUB N N 17 
VS2 C8  N1   SING N N 18 
VS2 N1  C9   SING N N 19 
VS2 N1  HN11 SING N N 20 
VS2 C9  C10  SING N N 21 
VS2 C9  C17  SING N N 22 
VS2 C9  H91  SING N N 23 
VS2 C10 C11  SING N N 24 
VS2 C10 H101 SING N N 25 
VS2 C10 H102 SING N N 26 
VS2 C11 C12  DOUB Y N 27 
VS2 C11 C16  SING Y N 28 
VS2 C12 C13  SING Y N 29 
VS2 C12 H121 SING N N 30 
VS2 C13 C14  DOUB Y N 31 
VS2 C13 H131 SING N N 32 
VS2 C14 C15  SING Y N 33 
VS2 C14 H141 SING N N 34 
VS2 C15 C16  DOUB Y N 35 
VS2 C15 H151 SING N N 36 
VS2 C16 H161 SING N N 37 
VS2 C17 O3   DOUB N N 38 
VS2 C17 N2   SING N N 39 
VS2 N2  C18  SING N N 40 
VS2 N2  HN21 SING N N 41 
VS2 C18 C19  SING N N 42 
VS2 C18 C27  SING N N 43 
VS2 C18 H181 SING N N 44 
VS2 C19 C20  SING N N 45 
VS2 C19 H191 SING N N 46 
VS2 C19 H192 SING N N 47 
VS2 C20 C21  SING N N 48 
VS2 C20 H201 SING N N 49 
VS2 C20 H202 SING N N 50 
VS2 C21 C22  DOUB Y N 51 
VS2 C21 C26  SING Y N 52 
VS2 C22 C23  SING Y N 53 
VS2 C22 H221 SING N N 54 
VS2 C23 C24  DOUB Y N 55 
VS2 C23 H231 SING N N 56 
VS2 C24 C25  SING Y N 57 
VS2 C24 H241 SING N N 58 
VS2 C25 C26  DOUB Y N 59 
VS2 C25 H251 SING N N 60 
VS2 C26 H261 SING N N 61 
VS2 C28 S1   SING N N 62 
VS2 C28 C27  SING N N 63 
VS2 C28 H281 SING N N 64 
VS2 C28 H282 SING N N 65 
VS2 S1  O4   DOUB N N 66 
VS2 S1  O5   DOUB N N 67 
VS2 S1  C29  SING N N 68 
VS2 C29 C30  SING N N 69 
VS2 C29 H291 SING N N 70 
VS2 C29 H292 SING N N 71 
VS2 C30 C31  DOUB Y N 72 
VS2 C30 C35  SING Y N 73 
VS2 C31 C32  SING Y N 74 
VS2 C31 H311 SING N N 75 
VS2 C32 C33  DOUB Y N 76 
VS2 C32 H321 SING N N 77 
VS2 C33 C34  SING Y N 78 
VS2 C33 H331 SING N N 79 
VS2 C34 C35  DOUB Y N 80 
VS2 C34 H341 SING N N 81 
VS2 C35 H351 SING N N 82 
VS2 C27 H271 SING N N 83 
VS2 C27 H272 SING N N 84 
# 
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 
VS2 SMILES           ACDLabs              10.04 O=S(=O)(Cc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4 
VS2 InChI            InChI                1.02b 
InChI=1/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1/f/h36-37H 
VS2 InChIKey         InChI                1.02b VXIINIMESJGNGI-CYUJEOCUDU 
VS2 SMILES_CANONICAL CACTVS               3.341 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4 
VS2 SMILES           CACTVS               3.341 O=C(N[CH](Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4 
VS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4 
VS2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCC(CCS(=O)(=O)Cc2ccccc2)NC(=O)C(Cc3ccccc3)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 
VS2 "SYSTEMATIC NAME" ACDLabs              10.04 Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-(benzylsulfonyl)-1-(2-phenylethyl)propyl]-L-phenylalaninamide                    
VS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylmethylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamate" 
# 
