data_VS1
# 
_chem_comp.id                                    VS1 
_chem_comp.name                                  "3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H37 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-06-07 
_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                        563.708 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VS1 
_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        1F29 
_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 
VS1 N1   N1   N 0 1 N N N 4.784  93.072 4.293  0.804  0.512  -2.392 N1   VS1 1  
VS1 C3   C3   C 0 1 N N S 5.685  93.709 5.264  0.502  -0.350 -1.247 C3   VS1 2  
VS1 C12  C12  C 0 1 N N N 5.721  95.246 5.145  1.769  -0.554 -0.414 C12  VS1 3  
VS1 C14  C14  C 0 1 Y N N 6.098  95.692 3.758  2.831  -1.202 -1.266 C14  VS1 4  
VS1 C15  C15  C 0 1 Y N N 7.027  94.986 2.967  3.710  -0.418 -1.989 C15  VS1 5  
VS1 C16  C16  C 0 1 Y N N 7.288  95.388 1.651  4.684  -1.012 -2.770 C16  VS1 6  
VS1 C17  C17  C 0 1 Y N N 6.659  96.520 1.124  4.778  -2.390 -2.827 C17  VS1 7  
VS1 C18  C18  C 0 1 Y N N 5.771  97.258 1.920  3.899  -3.174 -2.103 C18  VS1 8  
VS1 C19  C19  C 0 1 Y N N 5.486  96.846 3.233  2.928  -2.580 -1.319 C19  VS1 9  
VS1 C11  C11  C 0 1 N N N 5.168  93.348 6.603  -0.559 0.297  -0.395 C11  VS1 10 
VS1 N20  N20  N 0 1 N N N 6.102  93.021 7.531  -1.001 -0.322 0.716  N20  VS1 11 
VS1 C21  C21  C 0 1 N N S 5.635  92.705 8.877  -2.038 0.304  1.540  C21  VS1 12 
VS1 C23  C23  C 0 1 N N N 5.882  91.190 9.200  -3.417 -0.141 1.051  C23  VS1 13 
VS1 C24  C24  C 0 1 N N N 5.052  90.228 8.344  -3.602 0.280  -0.407 C24  VS1 14 
VS1 C29  C29  C 0 1 Y N N 5.329  88.793 8.708  -4.961 -0.159 -0.888 C29  VS1 15 
VS1 C30  C30  C 0 1 Y N N 6.373  88.094 8.070  -6.049 0.682  -0.749 C30  VS1 16 
VS1 C31  C31  C 0 1 Y N N 6.704  86.787 8.477  -7.295 0.279  -1.191 C31  VS1 17 
VS1 C32  C32  C 0 1 Y N N 5.989  86.180 9.523  -7.454 -0.964 -1.772 C32  VS1 18 
VS1 C33  C33  C 0 1 Y N N 4.937  86.867 10.159 -6.366 -1.805 -1.912 C33  VS1 19 
VS1 C34  C34  C 0 1 Y N N 4.614  88.171 9.749  -5.118 -1.401 -1.474 C34  VS1 20 
VS1 C25  C25  C 0 1 N N N 7.565  93.160 10.129 -0.473 0.329  3.488  C25  VS1 21 
VS1 S26  S26  S 0 1 N N N 8.287  92.967 11.667 -0.254 -0.169 5.218  S26  VS1 22 
VS1 C35  C35  C 0 1 Y N N 9.905  92.461 11.285 1.361  0.417  5.603  C35  VS1 23 
VS1 C36  C36  C 0 1 Y N N 10.295 91.130 11.547 1.530  1.690  6.115  C36  VS1 24 
VS1 C37  C37  C 0 1 Y N N 11.639 90.736 11.389 2.798  2.150  6.417  C37  VS1 25 
VS1 C38  C38  C 0 1 Y N N 12.606 91.661 10.958 3.897  1.337  6.209  C38  VS1 26 
VS1 C39  C39  C 0 1 Y N N 12.215 92.972 10.663 3.727  0.064  5.698  C39  VS1 27 
VS1 C40  C40  C 0 1 Y N N 10.873 93.365 10.815 2.459  -0.397 5.400  C40  VS1 28 
VS1 O36  O36  O 0 1 N N N 7.596  91.833 12.287 -1.081 0.587  6.090  O36  VS1 29 
VS1 O35  O35  O 0 1 N N N 8.288  94.198 12.428 -0.116 -1.578 5.343  O35  VS1 30 
VS1 O13  O13  O 0 1 N N N 3.962  93.349 6.873  -1.018 1.373  -0.714 O13  VS1 31 
VS1 C2   C2   C 0 1 N N N 4.823  91.705 4.090  1.210  -0.030 -3.556 C2   VS1 32 
VS1 O10  O10  O 0 1 N N N 5.433  90.978 4.875  1.256  -1.239 -3.680 O10  VS1 33 
VS1 N4   N4   N 0 1 N N N 3.819  91.167 3.313  1.566  0.766  -4.584 N4   VS1 34 
VS1 C5   C5   C 0 1 N N N 3.742  89.685 3.170  2.129  0.207  -5.825 C5   VS1 35 
VS1 C6   C6   C 0 1 N N N 2.284  89.321 2.953  1.405  0.854  -7.011 C6   VS1 36 
VS1 O7   O7   O 0 1 N N N 1.847  89.994 1.777  1.518  2.273  -6.924 O7   VS1 37 
VS1 C8   C8   C 0 1 N N N 1.839  91.430 1.919  0.743  2.703  -5.806 C8   VS1 38 
VS1 C9   C9   C 0 1 N N N 3.258  91.937 2.184  1.400  2.227  -4.511 C9   VS1 39 
VS1 C22  C22  C 0 1 N N N 6.301  93.546 9.937  -1.853 -0.116 2.999  C22  VS1 40 
VS1 H1   H1   H 0 1 N N N 4.909  93.532 3.391  0.711  1.474  -2.312 H1   VS1 41 
VS1 H31  1H3  H 0 1 N N N 6.725  93.354 5.079  0.142  -1.315 -1.604 H31  VS1 42 
VS1 H121 1H12 H 0 0 N N N 4.755  95.700 5.468  2.129  0.410  -0.057 H121 VS1 43 
VS1 H122 2H12 H 0 0 N N N 6.392  95.696 5.912  1.545  -1.196 0.437  H122 VS1 44 
VS1 H151 1H15 H 0 0 N N N 7.554  94.110 3.381  3.636  0.658  -1.944 H151 VS1 45 
VS1 H161 1H16 H 0 0 N N N 7.991  94.811 1.027  5.371  -0.400 -3.335 H161 VS1 46 
VS1 H171 1H17 H 0 0 N N N 6.862  96.829 0.085  5.539  -2.854 -3.438 H171 VS1 47 
VS1 H181 1H18 H 0 0 N N N 5.295  98.165 1.512  3.973  -4.250 -2.148 H181 VS1 48 
VS1 H191 1H19 H 0 0 N N N 4.782  97.428 3.851  2.242  -3.192 -0.753 H191 VS1 49 
VS1 H2   H2   H 0 1 N N N 7.079  93.013 7.239  -0.634 -1.182 0.970  H2   VS1 50 
VS1 H211 1H21 H 0 0 N N N 4.543  92.932 8.893  -1.958 1.389  1.462  H211 VS1 51 
VS1 H231 1H23 H 0 0 N N N 6.967  90.945 9.124  -3.497 -1.225 1.129  H231 VS1 52 
VS1 H232 2H23 H 0 0 N N N 5.719  90.989 10.284 -4.188 0.325  1.665  H232 VS1 53 
VS1 H241 1H24 H 0 0 N N N 3.963  90.462 8.403  -3.522 1.364  -0.485 H241 VS1 54 
VS1 H242 2H24 H 0 0 N N N 5.207  90.411 7.255  -2.831 -0.186 -1.020 H242 VS1 55 
VS1 H301 1H30 H 0 0 N N N 6.933  88.571 7.248  -5.925 1.654  -0.295 H301 VS1 56 
VS1 H311 1H31 H 0 0 N N N 7.521  86.240 7.977  -8.145 0.936  -1.081 H311 VS1 57 
VS1 H321 1H32 H 0 0 N N N 6.254  85.159 9.846  -8.428 -1.279 -2.116 H321 VS1 58 
VS1 H331 1H33 H 0 0 N N N 4.369  86.386 10.973 -6.490 -2.778 -2.365 H331 VS1 59 
VS1 H341 1H34 H 0 0 N N N 3.792  88.711 10.248 -4.268 -2.058 -1.584 H341 VS1 60 
VS1 H251 1H25 H 0 0 N N N 8.211  93.860 9.550  0.297  -0.136 2.875  H251 VS1 61 
VS1 H252 2H25 H 0 0 N N N 7.698  92.197 9.582  -0.393 1.413  3.410  H252 VS1 62 
VS1 H361 1H36 H 0 0 N N N 9.544  90.392 11.877 0.672  2.325  6.277  H361 VS1 63 
VS1 H372 2H37 H 0 0 N N N 11.936 89.695 11.604 2.931  3.145  6.816  H372 VS1 64 
VS1 H381 1H38 H 0 0 N N N 13.662 91.360 10.852 4.887  1.697  6.444  H381 VS1 65 
VS1 H391 1H39 H 0 0 N N N 12.966 93.697 10.309 4.586  -0.570 5.535  H391 VS1 66 
VS1 H401 1H40 H 0 0 N N N 10.575 94.396 10.562 2.327  -1.392 5.001  H401 VS1 67 
VS1 H51  1H5  H 0 1 N N N 4.411  89.290 2.370  3.195  0.430  -5.878 H51  VS1 68 
VS1 H52  2H5  H 0 1 N N N 4.202  89.141 4.027  1.977  -0.871 -5.845 H52  VS1 69 
VS1 H61  1H6  H 0 1 N N N 2.111  88.220 2.913  1.855  0.510  -7.942 H61  VS1 70 
VS1 H62  2H6  H 0 1 N N N 1.644  89.536 3.840  0.352  0.571  -6.991 H62  VS1 71 
VS1 H81  1H8  H 0 1 N N N 1.372  91.934 1.041  0.681  3.792  -5.804 H81  VS1 72 
VS1 H82  2H8  H 0 1 N N N 1.121  91.768 2.702  -0.259 2.283  -5.876 H82  VS1 73 
VS1 H91  1H9  H 0 1 N N N 3.296  93.038 2.353  0.768  2.486  -3.661 H91  VS1 74 
VS1 H92  2H9  H 0 1 N N N 3.904  91.901 1.275  2.377  2.697  -4.400 H92  VS1 75 
VS1 H221 1H22 H 0 0 N N N 6.234  94.633 9.701  -2.624 0.350  3.613  H221 VS1 76 
VS1 H222 2H22 H 0 0 N N N 5.720  93.543 10.889 -1.933 -1.200 3.077  H222 VS1 77 
# 
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 
VS1 N1  C3   SING N N 1  
VS1 N1  C2   SING N N 2  
VS1 N1  H1   SING N N 3  
VS1 C3  C12  SING N N 4  
VS1 C3  C11  SING N N 5  
VS1 C3  H31  SING N N 6  
VS1 C12 C14  SING N N 7  
VS1 C12 H121 SING N N 8  
VS1 C12 H122 SING N N 9  
VS1 C14 C15  DOUB Y N 10 
VS1 C14 C19  SING Y N 11 
VS1 C15 C16  SING Y N 12 
VS1 C15 H151 SING N N 13 
VS1 C16 C17  DOUB Y N 14 
VS1 C16 H161 SING N N 15 
VS1 C17 C18  SING Y N 16 
VS1 C17 H171 SING N N 17 
VS1 C18 C19  DOUB Y N 18 
VS1 C18 H181 SING N N 19 
VS1 C19 H191 SING N N 20 
VS1 C11 N20  SING N N 21 
VS1 C11 O13  DOUB N N 22 
VS1 N20 C21  SING N N 23 
VS1 N20 H2   SING N N 24 
VS1 C21 C23  SING N N 25 
VS1 C21 C22  SING N N 26 
VS1 C21 H211 SING N N 27 
VS1 C23 C24  SING N N 28 
VS1 C23 H231 SING N N 29 
VS1 C23 H232 SING N N 30 
VS1 C24 C29  SING N N 31 
VS1 C24 H241 SING N N 32 
VS1 C24 H242 SING N N 33 
VS1 C29 C30  DOUB Y N 34 
VS1 C29 C34  SING Y N 35 
VS1 C30 C31  SING Y N 36 
VS1 C30 H301 SING N N 37 
VS1 C31 C32  DOUB Y N 38 
VS1 C31 H311 SING N N 39 
VS1 C32 C33  SING Y N 40 
VS1 C32 H321 SING N N 41 
VS1 C33 C34  DOUB Y N 42 
VS1 C33 H331 SING N N 43 
VS1 C34 H341 SING N N 44 
VS1 C25 S26  SING N N 45 
VS1 C25 C22  SING N N 46 
VS1 C25 H251 SING N N 47 
VS1 C25 H252 SING N N 48 
VS1 S26 C35  SING N N 49 
VS1 S26 O36  DOUB N N 50 
VS1 S26 O35  DOUB N N 51 
VS1 C35 C36  DOUB Y N 52 
VS1 C35 C40  SING Y N 53 
VS1 C36 C37  SING Y N 54 
VS1 C36 H361 SING N N 55 
VS1 C37 C38  DOUB Y N 56 
VS1 C37 H372 SING N N 57 
VS1 C38 C39  SING Y N 58 
VS1 C38 H381 SING N N 59 
VS1 C39 C40  DOUB Y N 60 
VS1 C39 H391 SING N N 61 
VS1 C40 H401 SING N N 62 
VS1 C2  O10  DOUB N N 63 
VS1 C2  N4   SING N N 64 
VS1 N4  C5   SING N N 65 
VS1 N4  C9   SING N N 66 
VS1 C5  C6   SING N N 67 
VS1 C5  H51  SING N N 68 
VS1 C5  H52  SING N N 69 
VS1 C6  O7   SING N N 70 
VS1 C6  H61  SING N N 71 
VS1 C6  H62  SING N N 72 
VS1 O7  C8   SING N N 73 
VS1 C8  C9   SING N N 74 
VS1 C8  H81  SING N N 75 
VS1 C8  H82  SING N N 76 
VS1 C9  H91  SING N N 77 
VS1 C9  H92  SING N N 78 
VS1 C22 H221 SING N N 79 
VS1 C22 H222 SING N N 80 
# 
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 
VS1 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3)N4CCOCC4 
VS1 InChI            InChI                1.02b 
InChI=1/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1/f/h32-33H 
VS1 InChIKey         InChI                1.02b NNOXYPYTWAQTTO-DSLNRKPUDA 
VS1 SMILES_CANONICAL CACTVS               3.341 O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4 
VS1 SMILES           CACTVS               3.341 O=C(N[CH](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[CH](Cc3ccccc3)NC(=O)N4CCOCC4 
VS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC[C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4 
VS1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCOCC4 
# 
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 
VS1 "SYSTEMATIC NAME" ACDLabs              10.04 Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide           
VS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]morpholine-4-carboxamide 
# 
