data_75V
# 
_chem_comp.id                                    75V 
_chem_comp.name                                  N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ALANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H24 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CA075, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ALANINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-06 
_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                        344.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     75V 
_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        2DCA 
_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 
75V C9   C9   C 0 1 N N N 14.134 18.615 -6.887  -4.525 -0.758 -0.553 C9   75V 1  
75V O2   O2   O 0 1 N N N 15.139 18.522 -7.629  -5.641 -0.777 -1.014 O2   75V 2  
75V O3   O3   O 0 1 N N N 14.147 18.886 -5.515  -4.255 -1.426 0.580  O3   75V 3  
75V C10  C10  C 0 1 N N N 15.411 19.089 -4.821  -5.306 -2.172 1.250  C10  75V 4  
75V C11  C11  C 0 1 N N N 15.591 20.569 -4.456  -4.738 -2.835 2.507  C11  75V 5  
75V C4   C4   C 0 1 N N N 10.406 19.478 -7.866  -1.397 1.547  -0.732 C4   75V 6  
75V C3   C3   C 0 1 N N S 11.806 19.668 -7.287  -2.858 1.237  -0.530 C3   75V 7  
75V C2   C2   C 0 1 N N S 12.713 18.427 -7.451  -3.434 0.015  -1.248 C2   75V 8  
75V O1   O1   O 0 1 N N N 12.055 17.322 -6.817  -3.726 1.352  -1.661 O1   75V 9  
75V O4   O4   O 0 1 N N N 10.218 19.670 -9.069  -1.067 2.545  -1.338 O4   75V 10 
75V N1   N1   N 0 1 N N N 9.450  19.048 -7.007  -0.457 0.716  -0.240 N1   75V 11 
75V C5   C5   C 0 1 N N S 8.160  18.364 -7.434  0.963  1.017  -0.436 C5   75V 12 
75V C6   C6   C 0 1 N N N 7.302  19.341 -8.338  1.761  -0.260 -0.375 C6   75V 13 
75V O5   O5   O 0 1 N N N 7.662  20.491 -8.589  1.198  -1.318 -0.186 O5   75V 14 
75V C12  C12  C 0 1 N N S 7.372  17.967 -6.121  1.439  1.969  0.663  C12  75V 15 
75V C14  C14  C 0 1 N N N 7.009  19.196 -5.208  1.242  1.310  2.029  C14  75V 16 
75V C13  C13  C 0 1 N N N 8.198  16.983 -5.238  0.629  3.266  0.601  C13  75V 17 
75V C15  C15  C 0 1 N N N 5.662  19.099 -4.471  1.831  2.208  3.119  C15  75V 18 
75V N2   N2   N 0 1 N N N 6.155  18.836 -8.823  3.099  -0.226 -0.530 N2   75V 19 
75V C7   C7   C 0 1 N N S 5.227  19.594 -9.689  3.875  -1.468 -0.471 C7   75V 20 
75V C8   C8   C 0 1 N N N 3.929  19.962 -8.941  5.291  -1.156 -0.059 C8   75V 21 
75V O6   O6   O 0 1 N N N 2.989  20.596 -9.420  6.188  -2.147 0.062  O6   75V 22 
75V C16  C16  C 0 1 N N N 4.975  18.713 -10.926 3.879  -2.133 -1.848 C16  75V 23 
75V O7   O7   O 0 1 N N N 3.928  19.503 -7.665  5.618  -0.015 0.161  O7   75V 24 
75V H101 1H10 H 0 0 N N N 16.234 18.782 -5.483  -5.693 -2.938 0.578  H101 75V 25 
75V H102 2H10 H 0 0 N N N 15.418 18.487 -3.900  -6.111 -1.493 1.530  H102 75V 26 
75V H111 1H11 H 0 0 N N N 14.742 21.149 -4.847  -4.351 -2.069 3.179  H111 75V 27 
75V H112 2H11 H 0 0 N N N 16.526 20.944 -4.898  -5.526 -3.395 3.010  H112 75V 28 
75V H113 3H11 H 0 0 N N N 15.634 20.675 -3.362  -3.932 -3.514 2.227  H113 75V 29 
75V H3   H3   H 0 1 N N N 11.935 20.748 -7.122  -3.264 1.489  0.449  H3   75V 30 
75V H2   H2   H 0 1 N N N 12.858 18.246 -8.526  -2.760 -0.573 -1.871 H2   75V 31 
75V HN1  HN1  H 0 1 N N N 9.602  19.190 -6.029  -0.721 -0.082 0.244  HN1  75V 32 
75V H5   H5   H 0 1 N N N 8.372  17.464 -8.030  1.103  1.487  -1.410 H5   75V 33 
75V H12  H12  H 0 1 N N N 6.446  17.501 -6.489  2.496  2.194  0.517  H12  75V 34 
75V H141 1H14 H 0 0 N N N 6.927  20.063 -5.881  0.177  1.166  2.213  H141 75V 35 
75V H142 2H14 H 0 0 N N N 7.797  19.286 -4.446  1.746  0.344  2.043  H142 75V 36 
75V H131 1H13 H 0 0 N N N 7.630  16.744 -4.327  0.770  3.736  -0.373 H131 75V 37 
75V H132 2H13 H 0 0 N N N 9.154  17.452 -4.962  -0.428 3.042  0.747  H132 75V 38 
75V H133 3H13 H 0 0 N N N 8.393  16.059 -5.802  0.968  3.944  1.384  H133 75V 39 
75V H151 1H15 H 0 0 N N N 5.142  18.179 -4.777  2.896  2.351  2.935  H151 75V 40 
75V H152 2H15 H 0 0 N N N 5.043  19.972 -4.723  1.327  3.174  3.105  H152 75V 41 
75V H153 3H15 H 0 0 N N N 5.838  19.076 -3.385  1.691  1.738  4.092  H153 75V 42 
75V HN2  HN2  H 0 1 N N N 5.916  17.895 -8.585  3.549  0.620  -0.682 HN2  75V 43 
75V H7   H7   H 0 1 N N N 5.657  20.559 -9.994  3.425  -2.143 0.257  H7   75V 44 
75V HO6  HO6  H 0 1 N N N 2.307  20.695 -8.766  7.096  -1.948 0.326  HO6  75V 45 
75V H161 1H16 H 0 0 N N N 4.029  18.166 -10.800 4.456  -3.057 -1.804 H161 75V 46 
75V H162 2H16 H 0 0 N N N 5.801  17.996 -11.039 2.854  -2.359 -2.146 H162 75V 47 
75V H163 3H16 H 0 0 N N N 4.915  19.347 -11.823 4.328  -1.458 -2.577 H163 75V 48 
# 
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 
75V C9  O2   DOUB N N 1  
75V C9  O3   SING N N 2  
75V C9  C2   SING N N 3  
75V O3  C10  SING N N 4  
75V C10 C11  SING N N 5  
75V C10 H101 SING N N 6  
75V C10 H102 SING N N 7  
75V C11 H111 SING N N 8  
75V C11 H112 SING N N 9  
75V C11 H113 SING N N 10 
75V C4  C3   SING N N 11 
75V C4  O4   DOUB N N 12 
75V C4  N1   SING N N 13 
75V C3  C2   SING N N 14 
75V C3  O1   SING N N 15 
75V C3  H3   SING N N 16 
75V C2  O1   SING N N 17 
75V C2  H2   SING N N 18 
75V N1  C5   SING N N 19 
75V N1  HN1  SING N N 20 
75V C5  C6   SING N N 21 
75V C5  C12  SING N N 22 
75V C5  H5   SING N N 23 
75V C6  O5   DOUB N N 24 
75V C6  N2   SING N N 25 
75V C12 C14  SING N N 26 
75V C12 C13  SING N N 27 
75V C12 H12  SING N N 28 
75V C14 C15  SING N N 29 
75V C14 H141 SING N N 30 
75V C14 H142 SING N N 31 
75V C13 H131 SING N N 32 
75V C13 H132 SING N N 33 
75V C13 H133 SING N N 34 
75V C15 H151 SING N N 35 
75V C15 H152 SING N N 36 
75V C15 H153 SING N N 37 
75V N2  C7   SING N N 38 
75V N2  HN2  SING N N 39 
75V C7  C8   SING N N 40 
75V C7  C16  SING N N 41 
75V C7  H7   SING N N 42 
75V C8  O6   SING N N 43 
75V C8  O7   DOUB N N 44 
75V O6  HO6  SING N N 45 
75V C16 H161 SING N N 46 
75V C16 H162 SING N N 47 
75V C16 H163 SING N N 48 
# 
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 
75V SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)O)C)C(C)CC)C1OC1C(=O)OCC                                                                                                                              
75V InChI            InChI                1.02b InChI=1/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1/f/h16-17,20H 
75V InChIKey         InChI                1.02b FCCIQOJEDMDETP-DLHJYVQIDT                                                                                                                                                 
75V SMILES_CANONICAL CACTVS               3.341 CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O                                                                                                      
75V SMILES           CACTVS               3.341 CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N[CH](C)C(O)=O                                                                                                               
75V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC                                                                                                     
75V SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)C(C(=O)NC(C)C(=O)O)NC(=O)C1C(O1)C(=O)OCC                                                                                                                            
# 
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 
75V "SYSTEMATIC NAME" ACDLabs              10.04 N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-alanine                                         
75V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]propanoic acid" 
# 
