data_ESY
# 
_chem_comp.id                                    ESY 
_chem_comp.name                                  "benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H43 N3 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-06 
_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                        597.699 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ESY 
_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        3E47 
_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 
ESY C1   C1   C 0 1 Y N N 50.795 -146.550 8.766  -11.064 2.892  -1.954 C1   ESY 1  
ESY C2   C2   C 0 1 Y N N 50.741 -147.697 9.617  -11.063 2.374  -0.672 C2   ESY 2  
ESY C3   C3   C 0 1 Y N N 50.070 -148.853 9.121  -9.906  2.402  0.084  C3   ESY 3  
ESY C4   C4   C 0 1 Y N N 49.451 -148.899 7.837  -8.750  2.947  -0.441 C4   ESY 4  
ESY C5   C5   C 0 1 N N N 48.743 -150.189 7.460  -7.489  2.978  0.384  C5   ESY 5  
ESY O6   O6   O 0 1 N N N 47.945 -150.121 6.159  -6.730  1.762  0.154  O6   ESY 6  
ESY C7   C7   C 0 1 N N N 47.310 -151.312 6.044  -5.568  1.631  0.820  C7   ESY 7  
ESY N8   N8   N 0 1 N N N 47.515 -152.205 7.079  -4.815  0.526  0.652  N8   ESY 8  
ESY C9   C9   C 0 1 N N S 47.139 -153.525 7.430  -3.550  0.384  1.377  C9   ESY 9  
ESY C10  C10  C 0 1 N N N 48.553 -153.895 7.720  -2.638  -0.545 0.619  C10  ESY 10 
ESY N11  N11  N 0 1 N N N 49.141 -153.556 9.030  -1.411  -0.826 1.100  N11  ESY 11 
ESY C12  C12  C 0 1 N N S 50.683 -153.552 9.189  -0.524  -1.730 0.363  C12  ESY 12 
ESY C13  C13  C 0 1 N N N 51.110 -153.079 10.634 0.931   -1.419 0.719  C13  ESY 13 
ESY C14  C14  C 0 1 N N N 52.450 -152.230 10.715 1.287   -0.013 0.230  C14  ESY 14 
ESY C15  C15  C 0 1 N N N 53.780 -153.031 10.616 2.742   0.297  0.587  C15  ESY 15 
ESY C16  C16  C 0 1 N N N 55.031 -152.119 10.738 3.098   1.703  0.098  C16  ESY 16 
ESY N17  N17  N 0 1 N N N 56.220 -152.972 10.618 4.491   2.000  0.439  N17  ESY 17 
ESY C18  C18  C 0 1 N N N 56.659 -153.779 11.650 5.028   3.191  0.104  C18  ESY 18 
ESY C19  C19  C 0 1 N N R 57.869 -154.671 11.409 6.461   3.497  0.455  C19  ESY 19 
ESY C20  C20  C 0 1 N N S 57.293 -155.996 10.743 7.387   2.553  -0.315 C20  ESY 20 
ESY C21  C21  C 0 1 N N N 56.601 -155.610 9.423  7.271   2.830  -1.792 C21  ESY 21 
ESY O22  O22  O 0 1 N N N 55.549 -156.161 9.076  6.905   1.957  -2.542 O22  ESY 22 
ESY C23  C23  C 0 1 N N S 58.333 -157.123 10.391 8.833   2.779  0.134  C23  ESY 23 
ESY C24  C24  C 0 1 N N N 57.508 -158.328 9.783  9.759   1.836  -0.636 C24  ESY 24 
ESY C25  C25  C 0 1 N N N 58.321 -159.552 9.355  11.214  2.147  -0.280 C25  ESY 25 
ESY C26  C26  C 0 1 N N N 59.118 -157.576 11.666 8.951   2.499  1.633  C26  ESY 26 
ESY O27  O27  O 0 1 N N N 58.816 -154.039 10.509 6.759   4.849  0.104  O27  ESY 27 
ESY C29  C29  C 0 1 N N N 51.183 -154.959 8.885  -0.838  -3.156 0.734  C29  ESY 28 
ESY O30  O30  O 0 1 N N N 50.157 -155.847 8.794  -0.146  -4.162 0.177  O30  ESY 29 
ESY C31  C31  C 0 1 N N N 50.413 -157.239 8.479  -0.503  -5.510 0.581  C31  ESY 30 
ESY C32  C32  C 0 1 Y N N 48.979 -157.808 8.462  0.374   -6.500 -0.141 C32  ESY 31 
ESY C33  C33  C 0 1 Y N N 48.155 -157.642 7.318  1.574   -6.898 0.418  C33  ESY 32 
ESY C34  C34  C 0 1 Y N N 46.835 -158.152 7.295  2.378   -7.806 -0.245 C34  ESY 33 
ESY C35  C35  C 0 1 Y N N 46.324 -158.840 8.427  1.982   -8.316 -1.467 C35  ESY 34 
ESY C36  C36  C 0 1 Y N N 47.134 -159.010 9.578  0.782   -7.919 -2.026 C36  ESY 35 
ESY C37  C37  C 0 1 Y N N 48.456 -158.496 9.594  -0.024  -7.014 -1.361 C37  ESY 36 
ESY O28  O28  O 0 1 N N N 56.105 -153.860 12.748 4.357   4.015  -0.480 O28  ESY 37 
ESY O38  O38  O 0 1 N N N 52.390 -155.187 8.723  -1.714  -3.394 1.532  O38  ESY 38 
ESY O39  O39  O 0 1 N N N 49.267 -154.293 6.801  -3.008  -1.040 -0.425 O39  ESY 39 
ESY C40  C40  C 0 1 N N N 46.515 -154.412 6.241  -3.822  -0.192 2.769  C40  ESY 40 
ESY O41  O41  O 0 1 N N N 46.612 -151.531 5.063  -5.198  2.510  1.574  O41  ESY 41 
ESY C42  C42  C 0 1 Y N N 49.512 -147.771 7.019  -8.750  3.464  -1.723 C42  ESY 42 
ESY C43  C43  C 0 1 Y N N 50.176 -146.574 7.465  -9.908  3.438  -2.479 C43  ESY 43 
ESY H1   H1   H 0 1 N N N 51.304 -145.658 9.101  -11.966 2.866  -2.546 H1   ESY 44 
ESY H2   H2   H 0 1 N N N 51.191 -147.688 10.599 -11.967 1.947  -0.262 H2   ESY 45 
ESY H3   H3   H 0 1 N N N 50.029 -149.733 9.745  -9.906  1.997  1.086  H3   ESY 46 
ESY H5   H5   H 0 1 N N N 49.508 -150.971 7.344  -6.888  3.841  0.097  H5   ESY 47 
ESY H5A  H5A  H 0 1 N N N 48.019 -150.396 8.262  -7.748  3.051  1.440  H5A  ESY 48 
ESY HN8  HN8  H 0 1 N N N 48.098 -151.802 7.785  -5.111  -0.175 0.050  HN8  ESY 49 
ESY H9   H9   H 0 1 N N N 46.350 -153.651 8.186  -3.076  1.360  1.474  H9   ESY 50 
ESY HN11 HN11 H 0 0 N N N 48.552 -153.331 9.806  -1.115  -0.431 1.935  HN11 ESY 51 
ESY H12  H12  H 0 1 N N N 51.136 -152.836 8.488  -0.673  -1.591 -0.708 H12  ESY 52 
ESY H13  H13  H 0 1 N N N 50.298 -152.451 11.028 1.059   -1.470 1.801  H13  ESY 53 
ESY H13A H13A H 0 0 N N N 51.298 -153.997 11.210 1.586   -2.147 0.241  H13A ESY 54 
ESY H14  H14  H 0 1 N N N 52.436 -151.517 9.878  1.159   0.038  -0.851 H14  ESY 55 
ESY H14A H14A H 0 0 N N N 52.452 -151.772 11.715 0.632   0.715  0.709  H14A ESY 56 
ESY H15  H15  H 0 1 N N N 53.805 -153.769 11.432 2.870   0.246  1.668  H15  ESY 57 
ESY H15A H15A H 0 0 N N N 53.810 -153.514 9.628  3.397   -0.431 0.108  H15A ESY 58 
ESY H16  H16  H 0 1 N N N 55.026 -151.364 9.938  2.970   1.755  -0.984 H16  ESY 59 
ESY H16A H16A H 0 0 N N N 55.031 -151.594 11.705 2.443   2.431  0.576  H16A ESY 60 
ESY HN17 HN17 H 0 0 N N N 56.731 -152.969 9.758  5.028   1.341  0.906  HN17 ESY 61 
ESY H19  H19  H 0 1 N N N 58.407 -154.872 12.347 6.610   3.358  1.526  H19  ESY 62 
ESY H20  H20  H 0 1 N N N 56.629 -156.421 11.510 7.102   1.521  -0.115 H20  ESY 63 
ESY H21  H21  H 0 1 N N N 57.039 -154.850 8.793  7.514   3.808  -2.179 H21  ESY 64 
ESY H23  H23  H 0 1 N N N 59.080 -156.755 9.673  9.118   3.812  -0.066 H23  ESY 65 
ESY H24  H24  H 0 1 N N N 56.797 -158.660 10.554 9.531   0.804  -0.368 H24  ESY 66 
ESY H24A H24A H 0 0 N N N 57.044 -157.940 8.864  9.610   1.974  -1.707 H24A ESY 67 
ESY H25  H25  H 0 1 N N N 58.516 -159.503 8.274  11.874  1.475  -0.828 H25  ESY 68 
ESY H25A H25A H 0 0 N N N 59.277 -159.566 9.900  11.441  3.178  -0.548 H25A ESY 69 
ESY H25B H25B H 0 0 N N N 57.755 -160.467 9.584  11.363  2.008  0.791  H25B ESY 70 
ESY H26  H26  H 0 1 N N N 60.185 -157.682 11.422 9.980   2.659  1.953  H26  ESY 71 
ESY H26A H26A H 0 0 N N N 58.997 -156.822 12.458 8.291   3.171  2.182  H26A ESY 72 
ESY H26B H26B H 0 0 N N N 58.724 -158.542 12.015 8.665   1.466  1.833  H26B ESY 73 
ESY HO27 HO27 H 0 0 N N N 58.406 -153.901 9.663  6.648   5.045  -0.837 HO27 ESY 74 
ESY H31  H31  H 0 1 N N N 50.924 -157.362 7.513  -0.361  -5.617 1.657  H31  ESY 75 
ESY H31A H31A H 0 0 N N N 51.088 -157.743 9.186  -1.547  -5.700 0.332  H31A ESY 76 
ESY H33  H33  H 0 1 N N N 48.540 -157.120 6.455  1.883   -6.500 1.373  H33  ESY 77 
ESY H34  H34  H 0 1 N N N 46.218 -158.018 6.419  3.316   -8.117 0.192  H34  ESY 78 
ESY H35  H35  H 0 1 N N N 45.318 -159.234 8.411  2.611   -9.025 -1.986 H35  ESY 79 
ESY H36  H36  H 0 1 N N N 46.745 -159.530 10.441 0.473   -8.317 -2.982 H36  ESY 80 
ESY H37  H37  H 0 1 N N N 49.071 -158.628 10.472 -0.964  -6.707 -1.796 H37  ESY 81 
ESY H40  H40  H 0 1 N N N 46.373 -153.783 5.350  -4.297  -1.168 2.671  H40  ESY 82 
ESY H40A H40A H 0 0 N N N 47.201 -155.238 6.001  -2.881  -0.298 3.308  H40A ESY 83 
ESY H40B H40B H 0 0 N N N 45.545 -154.821 6.559  -4.482  0.480  3.317  H40B ESY 84 
ESY H42  H42  H 0 1 N N N 49.056 -147.796 6.040  -7.847  3.891  -2.133 H42  ESY 85 
ESY H43  H43  H 0 1 N N N 50.210 -145.701 6.830  -9.908  3.843  -3.480 H43  ESY 86 
# 
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 
ESY C1  C2   DOUB Y N 1  
ESY C1  C43  SING Y N 2  
ESY C2  C3   SING N N 3  
ESY C3  C4   DOUB Y N 4  
ESY C4  C5   SING N N 5  
ESY C4  C42  SING Y N 6  
ESY C5  O6   SING N N 7  
ESY O6  C7   SING N N 8  
ESY C7  N8   SING Y N 9  
ESY C7  O41  DOUB N N 10 
ESY N8  C9   SING N N 11 
ESY C9  C10  SING N N 12 
ESY C9  C40  SING N N 13 
ESY C10 N11  SING N N 14 
ESY C10 O39  DOUB N N 15 
ESY N11 C12  SING N N 16 
ESY C12 C13  SING N N 17 
ESY C12 C29  SING N N 18 
ESY C13 C14  SING N N 19 
ESY C14 C15  SING N N 20 
ESY C15 C16  SING N N 21 
ESY C16 N17  SING N N 22 
ESY N17 C18  SING N N 23 
ESY C18 C19  SING N N 24 
ESY C18 O28  DOUB N N 25 
ESY C19 C20  SING N N 26 
ESY C19 O27  SING N N 27 
ESY C20 C21  SING N N 28 
ESY C20 C23  SING N N 29 
ESY C21 O22  DOUB N N 30 
ESY C23 C24  SING N N 31 
ESY C23 C26  SING N N 32 
ESY C24 C25  SING N N 33 
ESY C29 O30  SING N N 34 
ESY C29 O38  DOUB N N 35 
ESY O30 C31  SING N N 36 
ESY C31 C32  SING N N 37 
ESY C32 C33  DOUB N N 38 
ESY C32 C37  SING N N 39 
ESY C33 C34  SING N N 40 
ESY C34 C35  DOUB N N 41 
ESY C35 C36  SING N N 42 
ESY C36 C37  DOUB N N 43 
ESY C42 C43  DOUB N N 44 
ESY C1  H1   SING N N 45 
ESY C2  H2   SING N N 46 
ESY C3  H3   SING N N 47 
ESY C5  H5   SING N N 48 
ESY C5  H5A  SING N N 49 
ESY N8  HN8  SING N N 50 
ESY C9  H9   SING N N 51 
ESY N11 HN11 SING N N 52 
ESY C12 H12  SING N N 53 
ESY C13 H13  SING N N 54 
ESY C13 H13A SING N N 55 
ESY C14 H14  SING N N 56 
ESY C14 H14A SING N N 57 
ESY C15 H15  SING N N 58 
ESY C15 H15A SING N N 59 
ESY C16 H16  SING N N 60 
ESY C16 H16A SING N N 61 
ESY N17 HN17 SING N N 62 
ESY C19 H19  SING N N 63 
ESY C20 H20  SING N N 64 
ESY C21 H21  SING N N 65 
ESY C23 H23  SING N N 66 
ESY C24 H24  SING N N 67 
ESY C24 H24A SING N N 68 
ESY C25 H25  SING N N 69 
ESY C25 H25A SING N N 70 
ESY C25 H25B SING Y N 71 
ESY C26 H26  SING Y N 72 
ESY C26 H26A SING Y N 73 
ESY C26 H26B SING N N 74 
ESY O27 HO27 SING Y N 75 
ESY C31 H31  SING N N 76 
ESY C31 H31A SING Y N 77 
ESY C33 H33  SING N N 78 
ESY C34 H34  SING Y N 79 
ESY C35 H35  SING N N 80 
ESY C36 H36  SING N N 81 
ESY C37 H37  SING N N 82 
ESY C40 H40  SING N N 83 
ESY C40 H40A SING N N 84 
ESY C40 H40B SING Y N 85 
ESY C42 H42  SING N N 86 
ESY C43 H43  SING N N 87 
# 
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 
ESY SMILES           ACDLabs              10.04 O=CC(C(C)CC)C(O)C(=O)NCCCCC(C(=O)OCc1ccccc1)NC(=O)C(NC(=O)OCc2ccccc2)C 
ESY InChI            InChI                1.02b 
;InChI=1/C32H43N3O8/c1-4-22(2)26(19-36)28(37)30(39)33-18-12-11-17-27(31(40)42-20-24-13-7-5-8-14-24)35-29(38)23(3)34-32(41)43-21-25-15-9-6-10-16-25/h5-10,13-16,19,22-23,26-28,37H,4,11-12,17-18,20-21H2,1-3H3,(H,33,39)(H,34,41)(H,35,38)/t22-,23-,26-,27-,28+/m0/s1/f/h33-35H
;
ESY InChIKey         InChI                1.02b ODPOWFGUTQNCGV-XRLGBEEKDK 
ESY SMILES_CANONICAL CACTVS               3.341 CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc2ccccc2 
ESY SMILES           CACTVS               3.341 CC[CH](C)[CH](C=O)[CH](O)C(=O)NCCCC[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)OCc2ccccc2 
ESY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@H](C=O)[C@H](C(=O)NCCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)O 
ESY SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)C(C=O)C(C(=O)NCCCCC(C(=O)OCc1ccccc1)NC(=O)C(C)NC(=O)OCc2ccccc2)O 
# 
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 
ESY "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate"                                       
ESY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl (2S)-6-[[(2R,3S,4S)-2-hydroxy-3-methanoyl-4-methyl-hexanoyl]amino]-2-[[(2S)-2-phenylmethoxycarbonylaminopropanoyl]amino]hexanoate" 
# 
