data_CYV
# 
_chem_comp.id                                    CYV 
_chem_comp.name                                  "ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SERYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPTANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H54 N4 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-18 
_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                        638.793 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CYV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2QIQ 
_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 
CYV O43  O43  O 0 1 N N N 18.555 -32.990 21.627 -8.050  -1.127 0.857  O43  CYV 1  
CYV C42  C42  C 0 1 N N N 19.221 -32.988 20.598 -7.888  -0.607 -0.229 C42  CYV 2  
CYV O44  O44  O 0 1 N N N 20.204 -31.916 20.399 -8.950  -0.340 -1.013 O44  CYV 3  
CYV C46  C46  C 0 1 N N N 21.538 -31.902 20.958 -10.258 -0.701 -0.495 C46  CYV 4  
CYV C49  C49  C 0 1 N N N 22.293 -30.717 20.357 -10.513 0.051  0.813  C49  CYV 5  
CYV C48  C48  C 0 1 N N N 21.472 -31.716 22.477 -11.332 -0.324 -1.517 C48  CYV 6  
CYV C47  C47  C 0 1 N N N 22.298 -33.185 20.605 -10.306 -2.208 -0.236 C47  CYV 7  
CYV N41  N41  N 0 1 N N N 19.077 -33.910 19.638 -6.646  -0.293 -0.648 N41  CYV 8  
CYV C39  C39  C 0 1 N N S 18.137 -35.025 19.728 -5.491  -0.577 0.207  C39  CYV 9  
CYV C40  C40  C 0 1 N N N 17.880 -35.486 18.291 -5.040  -2.023 -0.010 C40  CYV 10 
CYV O45  O45  O 0 1 N N N 19.071 -36.003 17.673 -4.566  -2.178 -1.349 O45  CYV 11 
CYV C37  C37  C 0 1 N N N 18.678 -36.164 20.556 -4.363  0.359  -0.144 C37  CYV 12 
CYV O38  O38  O 0 1 N N N 19.847 -36.531 20.456 -4.510  1.183  -1.022 O38  CYV 13 
CYV N36  N36  N 0 1 N N N 17.791 -36.715 21.388 -3.192  0.280  0.518  N36  CYV 14 
CYV C32  C32  C 0 1 N N S 18.096 -37.828 22.282 -2.096  1.191  0.176  C32  CYV 15 
CYV C33  C33  C 0 1 N N N 17.714 -37.340 23.693 -2.270  2.506  0.938  C33  CYV 16 
CYV C35  C35  C 0 1 N N N 17.611 -38.460 24.725 -3.532  3.217  0.446  C35  CYV 17 
CYV C34  C34  C 0 1 N N N 18.699 -36.286 24.200 -2.398  2.216  2.435  C34  CYV 18 
CYV C30  C30  C 0 1 N N N 17.354 -39.057 21.821 -0.781  0.560  0.558  C30  CYV 19 
CYV O31  O31  O 0 1 N N N 16.132 -39.063 21.820 -0.755  -0.339 1.365  O31  CYV 20 
CYV C29  C29  C 0 1 N N N 18.148 -40.264 21.345 0.499   1.049  -0.067 C29  CYV 21 
CYV C22  C22  C 0 1 N N R 17.337 -41.568 21.319 1.658   0.152  0.373  C22  CYV 22 
CYV C23  C23  C 0 1 N N N 18.242 -42.765 21.027 1.450   -1.258 -0.183 C23  CYV 23 
CYV C24  C24  C 0 1 N N N 19.097 -42.574 19.788 2.571   -2.152 0.281  C24  CYV 24 
CYV C25  C25  C 0 1 N N N 20.209 -43.307 19.546 2.304   -3.245 0.951  C25  CYV 25 
CYV C26  C26  C 0 1 N N N 21.006 -43.059 18.301 0.882   -3.565 1.334  C26  CYV 26 
CYV C27  C27  C 0 1 N N N 20.699 -44.381 20.485 3.418   -4.183 1.338  C27  CYV 27 
CYV C21  C21  C 0 1 N N N 16.640 -41.769 22.643 2.955   0.712  -0.151 C21  CYV 28 
CYV O28  O28  O 0 1 N N N 17.221 -41.507 23.691 2.950   1.463  -1.104 O28  CYV 29 
CYV N20  N20  N 0 1 N N N 15.383 -42.230 22.631 4.120   0.379  0.439  N20  CYV 30 
CYV C12  C12  C 0 1 N N R 14.670 -42.420 23.900 5.366   1.021  0.013  C12  CYV 31 
CYV C5   C5   C 0 1 N N N 14.415 -43.907 24.128 6.547   0.102  0.331  C5   CYV 32 
CYV C6   C6   C 0 1 N N N 15.664 -44.791 24.135 6.442   -1.172 -0.509 C6   CYV 33 
CYV C7   C7   C 0 1 N N N 15.352 -46.118 24.799 7.606   -2.077 -0.197 C7   CYV 34 
CYV O11  O11  O 0 1 N N N 16.434 -47.028 25.174 7.721   -3.261 -0.819 O11  CYV 35 
CYV C9   C9   C 0 1 N N N 17.190 -46.837 26.378 8.867   -4.081 -0.469 C9   CYV 36 
CYV C10  C10  C 0 1 N N N 16.314 -46.961 27.612 8.829   -5.381 -1.274 C10  CYV 37 
CYV O8   O8   O 0 1 N N N 14.197 -46.452 25.039 8.434   -1.738 0.614  O8   CYV 38 
CYV C19  C19  C 0 1 N N N 13.337 -41.696 23.704 5.537   2.347  0.758  C19  CYV 39 
CYV C13  C13  C 0 1 N N R 12.876 -40.913 24.932 4.423   3.311  0.345  C13  CYV 40 
CYV C14  C14  C 0 1 N N N 14.047 -40.338 25.730 4.555   4.650  1.108  C14  CYV 41 
CYV C15  C15  C 0 1 N N N 13.281 -39.203 26.746 4.122   5.670  0.031  C15  CYV 42 
CYV N16  N16  N 0 1 N N N 12.268 -38.735 25.427 4.402   5.023  -1.256 N16  CYV 43 
CYV C17  C17  C 0 1 N N N 12.113 -39.680 24.552 4.570   3.697  -1.110 C17  CYV 44 
CYV O18  O18  O 0 1 N N N 11.453 -39.590 23.506 4.805   2.924  -2.014 O18  CYV 45 
CYV H491 1H49 H 0 0 N N N 22.474 -29.963 21.137 -10.478 1.124  0.628  H491 CYV 46 
CYV H492 2H49 H 0 0 N N N 23.255 -31.063 19.951 -11.495 -0.220 1.202  H492 CYV 47 
CYV H493 3H49 H 0 0 N N N 21.693 -30.272 19.550 -9.748  -0.218 1.541  H493 CYV 48 
CYV H481 1H48 H 0 0 N N N 21.456 -32.701 22.967 -11.150 -0.859 -2.449 H481 CYV 49 
CYV H482 2H48 H 0 0 N N N 22.354 -31.152 22.816 -12.314 -0.595 -1.129 H482 CYV 50 
CYV H483 3H48 H 0 0 N N N 20.559 -31.162 22.739 -11.298 0.749  -1.702 H483 CYV 51 
CYV H471 1H47 H 0 0 N N N 22.480 -33.217 19.521 -9.541  -2.476 0.492  H471 CYV 52 
CYV H472 2H47 H 0 0 N N N 23.260 -33.200 21.139 -11.288 -2.478 0.153  H472 CYV 53 
CYV H473 3H47 H 0 0 N N N 21.700 -34.059 20.902 -10.125 -2.743 -1.168 H473 CYV 54 
CYV HN41 HN41 H 0 0 N N N 19.642 -33.831 18.817 -6.517  0.122  -1.515 HN41 CYV 55 
CYV H39  H39  H 0 1 N N N 17.213 -34.700 20.228 -5.768  -0.437 1.252  H39  CYV 56 
CYV H401 1H40 H 0 0 N N N 17.118 -36.279 18.307 -4.238  -2.263 0.689  H401 CYV 57 
CYV H402 2H40 H 0 0 N N N 17.541 -34.617 17.708 -5.881  -2.696 0.158  H402 CYV 58 
CYV HO45 HO45 H 0 0 N N N 18.921 -36.117 16.742 -4.263  -3.072 -1.558 HO45 CYV 59 
CYV HN36 HN36 H 0 0 N N N 16.863 -36.343 21.399 -3.074  -0.378 1.220  HN36 CYV 60 
CYV H32  H32  H 0 1 N N N 19.156 -38.123 22.285 -2.107  1.387  -0.896 H32  CYV 61 
CYV H33  H33  H 0 1 N N N 16.712 -36.901 23.581 -1.403  3.144  0.764  H33  CYV 62 
CYV H351 1H35 H 0 0 N N N 17.586 -39.432 24.211 -4.410  2.643  0.741  H351 CYV 63 
CYV H352 2H35 H 0 0 N N N 18.482 -38.422 25.395 -3.583  4.213  0.887  H352 CYV 64 
CYV H353 3H35 H 0 0 N N N 16.690 -38.333 25.313 -3.501  3.302  -0.641 H353 CYV 65 
CYV H341 1H34 H 0 0 N N N 18.936 -36.482 25.256 -1.499  1.710  2.785  H341 CYV 66 
CYV H342 2H34 H 0 0 N N N 19.622 -36.330 23.603 -2.522  3.154  2.977  H342 CYV 67 
CYV H343 3H34 H 0 0 N N N 18.248 -35.287 24.105 -3.265  1.579  2.608  H343 CYV 68 
CYV H291 1H29 H 0 0 N N N 18.498 -40.060 20.322 0.409   1.019  -1.153 H291 CYV 69 
CYV H292 2H29 H 0 0 N N N 18.972 -40.410 22.059 0.691   2.074  0.253  H292 CYV 70 
CYV H22  H22  H 0 1 N N N 16.587 -41.492 20.518 1.693   0.112  1.462  H22  CYV 71 
CYV H231 1H23 H 0 0 N N N 18.910 -42.911 21.889 0.499   -1.653 0.175  H231 CYV 72 
CYV H232 2H23 H 0 0 N N N 17.593 -43.635 20.850 1.441   -1.222 -1.272 H232 CYV 73 
CYV H24  H24  H 0 1 N N N 18.806 -41.822 19.069 3.596   -1.890 0.061  H24  CYV 74 
CYV H261 1H26 H 0 0 N N N 20.328 -42.998 17.437 0.388   -4.073 0.505  H261 CYV 75 
CYV H262 2H26 H 0 0 N N N 21.557 -42.113 18.401 0.878   -4.213 2.211  H262 CYV 76 
CYV H263 3H26 H 0 0 N N N 21.718 -43.884 18.151 0.350   -2.641 1.562  H263 CYV 77 
CYV H271 1H27 H 0 0 N N N 20.818 -45.325 19.933 4.367   -3.788 0.977  H271 CYV 78 
CYV H272 2H27 H 0 0 N N N 21.668 -44.081 20.912 3.452   -4.278 2.424  H272 CYV 79 
CYV H273 3H27 H 0 0 N N N 19.968 -44.520 21.295 3.239   -5.162 0.894  H273 CYV 80 
CYV HN20 HN20 H 0 0 N N N 14.933 -42.443 21.764 4.133   -0.285 1.145  HN20 CYV 81 
CYV H12  H12  H 0 1 N N N 15.236 -42.039 24.763 5.330   1.210  -1.060 H12  CYV 82 
CYV H51  1H5  H 0 1 N N N 13.927 -44.014 25.108 7.480   0.616  0.096  H51  CYV 83 
CYV H52  2H5  H 0 1 N N N 13.802 -44.247 23.281 6.532   -0.157 1.389  H52  CYV 84 
CYV H61  1H6  H 0 1 N N N 15.990 -44.969 23.100 5.509   -1.685 -0.275 H61  CYV 85 
CYV H62  2H6  H 0 1 N N N 16.464 -44.284 24.695 6.457   -0.912 -1.568 H62  CYV 86 
CYV H91  1H9  H 0 1 N N N 17.979 -47.602 26.426 9.785   -3.539 -0.697 H91  CYV 87 
CYV H92  2H9  H 0 1 N N N 17.620 -45.825 26.359 8.837   -4.312 0.596  H92  CYV 88 
CYV H101 1H10 H 0 0 N N N 16.948 -46.991 28.511 9.690   -5.997 -1.011 H101 CYV 89 
CYV H102 2H10 H 0 0 N N N 15.637 -46.096 27.669 7.911   -5.923 -1.046 H102 CYV 90 
CYV H103 3H10 H 0 0 N N N 15.722 -47.886 27.550 8.860   -5.150 -2.339 H103 CYV 91 
CYV H191 1H19 H 0 0 N N N 13.453 -40.987 22.871 5.484   2.170  1.832  H191 CYV 92 
CYV H192 2H19 H 0 0 N N N 12.577 -42.466 23.507 6.505   2.782  0.509  H192 CYV 93 
CYV H13  H13  H 0 1 N N N 12.282 -41.643 25.502 3.446   2.863  0.524  H13  CYV 94 
CYV H141 1H14 H 0 0 N N N 14.571 -41.115 26.306 3.883   4.678  1.965  H141 CYV 95 
CYV H142 2H14 H 0 0 N N N 14.830 -39.896 25.096 5.586   4.823  1.416  H142 CYV 96 
CYV H151 1H15 H 0 0 N N N 12.779 -39.598 27.642 3.057   5.885  0.122  H151 CYV 97 
CYV H152 2H15 H 0 0 N N N 13.873 -38.452 27.289 4.702   6.588  0.126  H152 CYV 98 
CYV HN16 HN16 H 0 0 N N N 11.846 -37.832 25.347 4.459   5.492  -2.103 HN16 CYV 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 
CYV O43 C42  DOUB N N 1  
CYV C42 N41  SING N N 2  
CYV C42 O44  SING N N 3  
CYV O44 C46  SING N N 4  
CYV C46 C49  SING N N 5  
CYV C46 C47  SING N N 6  
CYV C46 C48  SING N N 7  
CYV C49 H491 SING N N 8  
CYV C49 H492 SING N N 9  
CYV C49 H493 SING N N 10 
CYV C48 H481 SING N N 11 
CYV C48 H482 SING N N 12 
CYV C48 H483 SING N N 13 
CYV C47 H471 SING N N 14 
CYV C47 H472 SING N N 15 
CYV C47 H473 SING N N 16 
CYV N41 C39  SING N N 17 
CYV N41 HN41 SING N N 18 
CYV C39 C40  SING N N 19 
CYV C39 C37  SING N N 20 
CYV C39 H39  SING N N 21 
CYV C40 O45  SING N N 22 
CYV C40 H401 SING N N 23 
CYV C40 H402 SING N N 24 
CYV O45 HO45 SING N N 25 
CYV C37 O38  DOUB N N 26 
CYV C37 N36  SING N N 27 
CYV N36 C32  SING N N 28 
CYV N36 HN36 SING N N 29 
CYV C32 C30  SING N N 30 
CYV C32 C33  SING N N 31 
CYV C32 H32  SING N N 32 
CYV C33 C34  SING N N 33 
CYV C33 C35  SING N N 34 
CYV C33 H33  SING N N 35 
CYV C35 H351 SING N N 36 
CYV C35 H352 SING N N 37 
CYV C35 H353 SING N N 38 
CYV C34 H341 SING N N 39 
CYV C34 H342 SING N N 40 
CYV C34 H343 SING N N 41 
CYV C30 C29  SING N N 42 
CYV C30 O31  DOUB N N 43 
CYV C29 C22  SING N N 44 
CYV C29 H291 SING N N 45 
CYV C29 H292 SING N N 46 
CYV C22 C23  SING N N 47 
CYV C22 C21  SING N N 48 
CYV C22 H22  SING N N 49 
CYV C23 C24  SING N N 50 
CYV C23 H231 SING N N 51 
CYV C23 H232 SING N N 52 
CYV C24 C25  DOUB N N 53 
CYV C24 H24  SING N N 54 
CYV C25 C26  SING N N 55 
CYV C25 C27  SING N N 56 
CYV C26 H261 SING N N 57 
CYV C26 H262 SING N N 58 
CYV C26 H263 SING N N 59 
CYV C27 H271 SING N N 60 
CYV C27 H272 SING N N 61 
CYV C27 H273 SING N N 62 
CYV C21 N20  SING N N 63 
CYV C21 O28  DOUB N N 64 
CYV N20 C12  SING N N 65 
CYV N20 HN20 SING N N 66 
CYV C12 C19  SING N N 67 
CYV C12 C5   SING N N 68 
CYV C12 H12  SING N N 69 
CYV C5  C6   SING N N 70 
CYV C5  H51  SING N N 71 
CYV C5  H52  SING N N 72 
CYV C6  C7   SING N N 73 
CYV C6  H61  SING N N 74 
CYV C6  H62  SING N N 75 
CYV C7  O8   DOUB N N 76 
CYV C7  O11  SING N N 77 
CYV O11 C9   SING N N 78 
CYV C9  C10  SING N N 79 
CYV C9  H91  SING N N 80 
CYV C9  H92  SING N N 81 
CYV C10 H101 SING N N 82 
CYV C10 H102 SING N N 83 
CYV C10 H103 SING N N 84 
CYV C19 C13  SING N N 85 
CYV C19 H191 SING N N 86 
CYV C19 H192 SING N N 87 
CYV C13 C17  SING N N 88 
CYV C13 C14  SING N N 89 
CYV C13 H13  SING N N 90 
CYV C14 C15  SING N N 91 
CYV C14 H141 SING N N 92 
CYV C14 H142 SING N N 93 
CYV C15 N16  SING N N 94 
CYV C15 H151 SING N N 95 
CYV C15 H152 SING N N 96 
CYV N16 C17  SING N N 97 
CYV N16 HN16 SING N N 98 
CYV C17 O18  DOUB 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 
CYV SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)C\C=C(/C)C)C(C)C)CO 
CYV InChI            InChI                1.02b 
;InChI=1/C32H54N4O9/c1-9-44-26(39)13-12-23(16-22-14-15-33-28(22)40)34-29(41)21(11-10-19(2)3)17-25(38)27(20(4)5)36-30(42)24(18-37)35-31(43)45-32(6,7)8/h10,20-24,27,37H,9,11-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)/t21-,22-,23-,24+,27+/m1/s1/f/h33-36H
;
CYV InChIKey         InChI                1.02b CSVHTXSZRNRRSB-PBDPIUMLDH 
CYV SMILES_CANONICAL CACTVS               3.341 CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C 
CYV SMILES           CACTVS               3.341 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC=C(C)C)CC(=O)[CH](NC(=O)[CH](CO)NC(=O)OC(C)(C)C)C(C)C 
CYV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C 
CYV SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)OC(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 
CYV "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl (4R)-4-{[(2R,5S)-5-{[N-(tert-butoxycarbonyl)-L-seryl]amino}-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino}-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate"                                 
CYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (4R)-4-[[(2R,5S)-5-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methyl-2-(3-methylbut-2-enyl)-4-oxo-heptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate" 
# 
