data_HYB
# 
_chem_comp.id                                    HYB 
_chem_comp.name                                  [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYL-VALINYL]-PHENYLALANINOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H42 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                     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                        566.751 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HYB 
_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        1FMB 
_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 
HYB S1   S1   S 0 1 N N N 6.488  21.119 6.520  1.392  0.507  -4.216 S1   HYB 1  
HYB O2   O2   O 0 1 N N N 6.964  22.374 6.008  0.728  -0.370 -5.115 O2   HYB 2  
HYB O3   O3   O 0 1 N N N 5.111  21.007 6.876  0.904  1.830  -4.038 O3   HYB 3  
HYB C4   C4   C 0 1 Y N N 9.695  22.148 0.952  -4.282 1.072  -3.845 C4   HYB 4  
HYB C5   C5   C 0 1 Y N N 8.756  22.657 1.797  -3.193 1.017  -4.660 C5   HYB 5  
HYB C6   C6   C 0 1 Y N N 7.793  21.777 2.433  -2.067 0.277  -4.304 C6   HYB 6  
HYB C7   C7   C 0 1 Y N N 7.825  20.449 2.193  -2.024 -0.412 -3.131 C7   HYB 7  
HYB C8   C8   C 0 1 Y N N 8.837  19.857 1.259  -3.131 -0.383 -2.266 C8   HYB 8  
HYB C9   C9   C 0 1 Y N N 9.753  20.740 0.673  -4.274 0.373  -2.626 C9   HYB 9  
HYB C10  C10  C 0 1 Y N N 10.763 20.235 -0.215 -5.380 0.406  -1.759 C10  HYB 10 
HYB C11  C11  C 0 1 Y N N 10.811 18.894 -0.493 -5.336 -0.282 -0.586 C11  HYB 11 
HYB C12  C12  C 0 1 Y N N 9.875  17.999 0.095  -4.210 -1.022 -0.230 C12  HYB 12 
HYB C13  C13  C 0 1 Y N N 8.900  18.489 0.968  -3.121 -1.077 -1.044 C13  HYB 13 
HYB O14  O14  O 0 1 N N N 2.159  16.632 -0.443 3.550  0.092  5.885  O14  HYB 14 
HYB C15  C15  C 0 1 N N N 1.191  17.714 -0.701 3.021  1.291  5.316  C15  HYB 15 
HYB N16  N16  N 0 1 N N N 2.244  18.878 1.154  1.402  -0.010 4.024  N16  HYB 16 
HYB C17  C17  C 0 1 N N S 1.927  19.016 -0.278 1.541  1.088  4.983  C17  HYB 17 
HYB C18  C18  C 0 1 N N N 3.260  19.198 -1.043 0.773  0.748  6.262  C18  HYB 18 
HYB C19  C19  C 0 1 Y N N 3.985  20.527 -0.994 -0.683 0.548  5.935  C19  HYB 19 
HYB C20  C20  C 0 1 Y N N 5.032  20.801 -0.107 -1.150 -0.708 5.597  C20  HYB 20 
HYB C21  C21  C 0 1 Y N N 5.734  22.013 -0.110 -2.486 -0.891 5.297  C21  HYB 21 
HYB C22  C22  C 0 1 Y N N 5.369  22.999 -1.034 -3.357 0.181  5.335  C22  HYB 22 
HYB C23  C23  C 0 1 Y N N 4.347  22.743 -1.945 -2.891 1.437  5.673  C23  HYB 23 
HYB C24  C24  C 0 1 Y N N 3.659  21.526 -1.927 -1.555 1.620  5.978  C24  HYB 24 
HYB N25  N25  N 0 1 N N N 3.696  19.957 3.611  1.054  -0.306 0.368  N25  HYB 25 
HYB C26  C26  C 0 1 N N S 2.319  19.400 3.559  1.176  -0.868 1.715  C26  HYB 26 
HYB C27  C27  C 0 1 N N N 1.830  19.787 2.111  1.433  0.242  2.701  C27  HYB 27 
HYB O28  O28  O 0 1 N N N 1.110  20.734 1.838  1.667  1.364  2.303  O28  HYB 28 
HYB C29  C29  C 0 1 N N N 1.381  19.922 4.675  2.339  -1.861 1.751  C29  HYB 29 
HYB C30  C30  C 0 1 N N N -0.090 19.597 4.367  2.008  -3.066 0.868  C30  HYB 30 
HYB C31  C31  C 0 1 N N N 1.870  19.288 5.998  3.607  -1.180 1.230  C31  HYB 31 
HYB C32  C32  C 0 1 N N N 4.773  19.287 4.106  0.270  -0.912 -0.545 C32  HYB 32 
HYB O33  O33  O 0 1 N N N 4.710  18.128 4.534  -0.334 -1.921 -0.252 O33  HYB 33 
HYB C34  C34  C 0 1 N N S 6.118  20.038 4.013  0.144  -0.334 -1.932 C34  HYB 34 
HYB C35  C35  C 0 1 N N N 6.841  19.425 2.786  -0.797 -1.206 -2.764 C35  HYB 35 
HYB C36  C36  C 0 1 N N N 6.977  19.900 5.311  1.523  -0.296 -2.595 C36  HYB 36 
HYB C37  C37  C 0 1 N N N 6.931  19.408 8.697  3.308  1.238  -6.025 C37  HYB 37 
HYB C38  C38  C 0 1 N N N 7.442  20.717 8.043  3.151  0.580  -4.653 C38  HYB 38 
HYB C39  C39  C 0 1 N N N 7.132  21.866 9.033  3.903  1.401  -3.604 C39  HYB 39 
HYB C40  C40  C 0 1 N N N 8.956  20.660 7.723  3.724  -0.837 -4.699 C40  HYB 40 
HYB H4   H4   H 0 1 N N N 10.399 22.866 0.499  -5.147 1.650  -4.134 H4   HYB 41 
HYB H5   H5   H 0 1 N N N 8.774  23.747 1.961  -3.201 1.555  -5.596 H5   HYB 42 
HYB H6   H6   H 0 1 N N N 7.008  22.130 3.123  -1.216 0.250  -4.968 H6   HYB 43 
HYB H10  H10  H 0 1 N N N 11.514 20.887 -0.691 -6.259 0.976  -2.021 H10  HYB 44 
HYB H11  H11  H 0 1 N N N 11.594 18.538 -1.182 -6.187 -0.255 0.078  H11  HYB 45 
HYB H12  H12  H 0 1 N N N 9.905  16.919 -0.127 -4.201 -1.560 0.706  H12  HYB 46 
HYB H13  H13  H 0 1 N N N 8.178  17.793 1.428  -2.255 -1.654 -0.755 H13  HYB 47 
HYB HO4  HO4  H 0 1 N N N 1.709  15.836 -0.701 4.482  0.262  6.080  HO4  HYB 48 
HYB H151 1H15 H 0 0 N N N 0.801  17.733 -1.745 3.568  1.533  4.405  H151 HYB 49 
HYB H152 2H15 H 0 0 N N N 0.205  17.568 -0.200 3.124  2.108  6.029  H152 HYB 50 
HYB HN6  HN6  H 0 1 N N N 2.791  18.094 1.509  1.289  -0.920 4.342  HN6  HYB 51 
HYB H17  H17  H 0 1 N N N 1.276  19.894 -0.499 1.137  2.002  4.549  H17  HYB 52 
HYB H181 1H18 H 0 0 N N N 3.965  18.398 -0.717 1.177  -0.166 6.697  H181 HYB 53 
HYB H182 2H18 H 0 0 N N N 3.093  18.926 -2.111 0.876  1.566  6.976  H182 HYB 54 
HYB H20  H20  H 0 1 N N N 5.316  20.027 0.626  -0.469 -1.546 5.567  H20  HYB 55 
HYB H21  H21  H 0 1 N N N 6.558  22.187 0.601  -2.850 -1.873 5.032  H21  HYB 56 
HYB H22  H22  H 0 1 N N N 5.884  23.973 -1.044 -4.401 0.037  5.099  H22  HYB 57 
HYB H23  H23  H 0 1 N N N 4.079  23.512 -2.688 -3.571 2.276  5.703  H23  HYB 58 
HYB H24  H24  H 0 1 N N N 2.850  21.352 -2.656 -1.191 2.602  6.243  H24  HYB 59 
HYB HN5  HN5  H 0 1 N N N 3.924  20.892 3.273  1.537  0.500  0.133  HN5  HYB 60 
HYB H26  H26  H 0 1 N N N 2.306  18.300 3.745  0.251  -1.381 1.980  H26  HYB 61 
HYB H29  H29  H 0 1 N N N 1.421  21.033 4.751  2.501  -2.194 2.776  H29  HYB 62 
HYB H301 1H30 H 0 0 N N N -0.765 19.972 5.170  2.837  -3.773 0.894  H301 HYB 63 
HYB H302 2H30 H 0 0 N N N -0.392 19.981 3.365  1.105  -3.551 1.239  H302 HYB 64 
HYB H303 3H30 H 0 0 N N N -0.238 18.507 4.184  1.846  -2.732 -0.156 H303 HYB 65 
HYB H311 1H31 H 0 0 N N N 1.194  19.663 6.801  3.472  -0.916 0.181  H311 HYB 66 
HYB H312 2H31 H 0 0 N N N 1.929  18.175 5.957  3.799  -0.278 1.810  H312 HYB 67 
HYB H313 3H31 H 0 0 N N N 2.949  19.478 6.205  4.451  -1.862 1.328  H313 HYB 68 
HYB H34  H34  H 0 1 N N N 5.954  21.135 3.900  -0.256 0.676  -1.869 H34  HYB 69 
HYB H351 1H35 H 0 0 N N N 6.122  19.044 2.023  -0.287 -1.527 -3.672 H351 HYB 70 
HYB H352 2H35 H 0 0 N N N 7.340  18.459 3.033  -1.091 -2.081 -2.184 H352 HYB 71 
HYB H361 1H36 H 0 0 N N N 8.069  19.949 5.091  2.213  0.265  -1.965 H361 HYB 72 
HYB H362 2H36 H 0 0 N N N 6.936  18.865 5.726  1.893  -1.313 -2.722 H362 HYB 73 
HYB H371 1H37 H 0 0 N N N 7.508  19.164 9.619  4.365  1.282  -6.288 H371 HYB 74 
HYB H372 2H37 H 0 0 N N N 5.835  19.452 8.899  2.772  0.654  -6.773 H372 HYB 75 
HYB H373 3H37 H 0 0 N N N 6.937  18.559 7.973  2.899  2.248  -5.993 H373 HYB 76 
HYB H391 1H39 H 0 0 N N N 7.709  21.622 9.955  3.495  2.411  -3.572 H391 HYB 77 
HYB H392 2H39 H 0 0 N N N 7.344  22.881 8.624  3.791  0.932  -2.627 H392 HYB 78 
HYB H393 3H39 H 0 0 N N N 6.042  22.023 9.212  4.960  1.445  -3.867 H393 HYB 79 
HYB H401 1H40 H 0 0 N N N 9.533  20.416 8.645  3.188  -1.422 -5.446 H401 HYB 80 
HYB H402 2H40 H 0 0 N N N 9.180  19.952 6.891  4.781  -0.793 -4.962 H402 HYB 81 
HYB H403 3H40 H 0 0 N N N 9.316  21.598 7.240  3.612  -1.306 -3.722 H403 HYB 82 
# 
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 
HYB S1  O2   DOUB N N 1  
HYB S1  O3   DOUB N N 2  
HYB S1  C36  SING N N 3  
HYB S1  C38  SING N N 4  
HYB C4  C5   DOUB Y N 5  
HYB C4  C9   SING Y N 6  
HYB C4  H4   SING N N 7  
HYB C5  C6   SING Y N 8  
HYB C5  H5   SING N N 9  
HYB C6  C7   DOUB Y N 10 
HYB C6  H6   SING N N 11 
HYB C7  C8   SING Y N 12 
HYB C7  C35  SING N N 13 
HYB C8  C9   DOUB Y N 14 
HYB C8  C13  SING Y N 15 
HYB C9  C10  SING Y N 16 
HYB C10 C11  DOUB Y N 17 
HYB C10 H10  SING N N 18 
HYB C11 C12  SING Y N 19 
HYB C11 H11  SING N N 20 
HYB C12 C13  DOUB Y N 21 
HYB C12 H12  SING N N 22 
HYB C13 H13  SING N N 23 
HYB O14 C15  SING N N 24 
HYB O14 HO4  SING N N 25 
HYB C15 C17  SING N N 26 
HYB C15 H151 SING N N 27 
HYB C15 H152 SING N N 28 
HYB N16 C17  SING N N 29 
HYB N16 C27  SING N N 30 
HYB N16 HN6  SING N N 31 
HYB C17 C18  SING N N 32 
HYB C17 H17  SING N N 33 
HYB C18 C19  SING N N 34 
HYB C18 H181 SING N N 35 
HYB C18 H182 SING N N 36 
HYB C19 C20  DOUB Y N 37 
HYB C19 C24  SING Y N 38 
HYB C20 C21  SING Y N 39 
HYB C20 H20  SING N N 40 
HYB C21 C22  DOUB Y N 41 
HYB C21 H21  SING N N 42 
HYB C22 C23  SING Y N 43 
HYB C22 H22  SING N N 44 
HYB C23 C24  DOUB Y N 45 
HYB C23 H23  SING N N 46 
HYB C24 H24  SING N N 47 
HYB N25 C26  SING N N 48 
HYB N25 C32  SING N N 49 
HYB N25 HN5  SING N N 50 
HYB C26 C27  SING N N 51 
HYB C26 C29  SING N N 52 
HYB C26 H26  SING N N 53 
HYB C27 O28  DOUB N N 54 
HYB C29 C30  SING N N 55 
HYB C29 C31  SING N N 56 
HYB C29 H29  SING N N 57 
HYB C30 H301 SING N N 58 
HYB C30 H302 SING N N 59 
HYB C30 H303 SING N N 60 
HYB C31 H311 SING N N 61 
HYB C31 H312 SING N N 62 
HYB C31 H313 SING N N 63 
HYB C32 O33  DOUB N N 64 
HYB C32 C34  SING N N 65 
HYB C34 C35  SING N N 66 
HYB C34 C36  SING N N 67 
HYB C34 H34  SING N N 68 
HYB C35 H351 SING N N 69 
HYB C35 H352 SING N N 70 
HYB C36 H361 SING N N 71 
HYB C36 H362 SING N N 72 
HYB C37 C38  SING N N 73 
HYB C37 H371 SING N N 74 
HYB C37 H372 SING N N 75 
HYB C37 H373 SING N N 76 
HYB C38 C39  SING N N 77 
HYB C38 C40  SING N N 78 
HYB C39 H391 SING N N 79 
HYB C39 H392 SING N N 80 
HYB C39 H393 SING N N 81 
HYB C40 H401 SING N N 82 
HYB C40 H402 SING N N 83 
HYB C40 H403 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 
HYB SMILES           ACDLabs              10.04 O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)CO)C(C)C)Cc3c2ccccc2ccc3 
HYB InChI            InChI                1.02b 
InChI=1/C32H42N2O5S/c1-22(2)29(31(37)33-27(20-35)18-23-12-7-6-8-13-23)34-30(36)26(21-40(38,39)32(3,4)5)19-25-16-11-15-24-14-9-10-17-28(24)25/h6-17,22,26-27,29,35H,18-21H2,1-5H3,(H,33,37)(H,34,36)/t26-,27+,29+/m1/s1/f/h33-34H 
HYB InChIKey         InChI                1.02b DRAZKRRTKFXIQX-XDGZUGGKDI 
HYB SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@H](CO)Cc3ccccc3 
HYB SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](CO)Cc3ccccc3 
HYB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)[C@H](Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)C 
HYB SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)C(Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)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 
HYB "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-1-benzyl-2-hydroxyethyl]-N~2~-[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]-L-valinamide                       
HYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-yl-propanoyl]amino]-N-[(2S)-1-hydroxy-3-phenyl-propan-2-yl]-3-methyl-butanamide 
# 
