data_M11
# 
_chem_comp.id                                    M11 
_chem_comp.name                                  N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H26 N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-25 
_chem_comp.pdbx_modified_date                    2008-10-31 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        378.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M11 
_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        2VCM 
_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 
M11 O43  O43  O 0 1 N N N 12.386 -6.425 9.018  -3.607 2.457  -1.063 O43  M11 1  
M11 C31  C31  C 0 1 N N N 12.896 -6.030 7.924  -4.506 2.145  -0.319 C31  M11 2  
M11 O42  O42  O 0 1 N N N 14.146 -6.145 7.663  -5.376 3.074  0.109  O42  M11 3  
M11 C30  C30  C 0 1 N N R 11.901 -5.356 6.962  -4.655 0.712  0.123  C30  M11 4  
M11 O29  O29  O 0 1 N N N 10.600 -5.297 7.636  -3.539 -0.068 -0.379 O29  M11 5  
M11 C13  C13  C 0 1 N N N 9.926  -4.021 7.725  -2.430 -0.102 0.377  C13  M11 6  
M11 O18  O18  O 0 1 N N N 10.559 -2.932 7.629  -2.426 0.418  1.467  O18  M11 7  
M11 C12  C12  C 0 1 N N R 8.440  -4.057 7.970  -1.190 -0.789 -0.135 C12  M11 8  
M11 S17  S17  S 0 1 N N N 8.324  -4.477 5.237  0.135  -3.138 -0.591 S17  M11 9  
M11 C25  C25  C 0 1 N N N 6.865  -5.879 7.385  -1.234 -2.496 1.688  C25  M11 10 
M11 N11  N11  N 0 1 N N N 7.723  -2.810 7.760  -0.010 -0.219 0.521  N11  M11 11 
M11 C10  C10  C 0 1 N N N 7.033  -2.250 8.725  1.192  -0.278 -0.086 C10  M11 12 
M11 O15  O15  O 0 1 N N N 7.033  -2.692 9.882  1.297  -0.803 -1.174 O15  M11 13 
M11 C7   C7   C 0 1 N N N 6.315  -1.011 8.276  2.405  0.309  0.589  C7   M11 14 
M11 C4   C4   C 0 1 N N N 7.046  0.138  8.938  3.632  0.110  -0.305 C4   M11 15 
M11 C3   C3   C 0 1 N N N 6.362  1.422  8.512  4.863  0.706  0.380  C3   M11 16 
M11 C2   C2   C 0 1 N N S 6.931  2.650  9.187  6.089  0.507  -0.514 C2   M11 17 
M11 N14  N14  N 0 1 N N N 6.874  2.576  10.648 6.373  -0.928 -0.644 N14  M11 18 
M11 C1   C1   C 0 1 N N N 6.078  3.772  8.678  7.278  1.200  0.102  C1   M11 19 
M11 O20  O20  O 0 1 N N N 6.141  4.061  7.426  7.430  2.526  -0.041 O20  M11 20 
M11 O19  O19  O 0 1 N N N 5.277  4.347  9.473  8.093  0.562  0.725  O19  M11 21 
M11 C32  C32  C 0 1 N N N 11.707 -5.927 5.485  -5.964 0.142  -0.427 C32  M11 22 
M11 C37  C37  C 0 1 N N N 10.689 -7.083 5.148  -6.047 -1.351 -0.102 C37  M11 23 
M11 C33  C33  C 0 1 N N N 13.044 -6.196 4.777  -7.147 0.870  0.215  C33  M11 24 
M11 CAV  CAV  C 0 1 N N S 7.525  -4.605 6.885  -1.272 -2.285 0.174  CAV  M11 25 
M11 H42  H42  H 0 1 N N N 14.587 -6.555 8.398  -5.242 3.978  -0.205 H42  M11 26 
M11 H30  H30  H 0 1 N N N 12.368 -4.382 6.757  -4.669 0.668  1.212  H30  M11 27 
M11 H32  H32  H 0 1 N N N 11.161 -5.058 5.088  -5.996 0.281  -1.507 H32  M11 28 
M11 H12  H12  H 0 1 N N N 8.543  -4.555 8.945  -1.112 -0.643 -1.212 H12  M11 29 
M11 H11  H11  H 0 1 N N N 7.756  -2.370 6.862  -0.094 0.201  1.391  H11  M11 30 
M11 HAV  HAV  H 0 1 N N N 6.632  -3.999 6.671  -2.202 -2.688 -0.226 HAV  M11 31 
M11 H17  H17  H 0 1 N N N 7.410  -4.447 4.313  -0.001 -2.836 -1.895 H17  M11 32 
M11 H251 1H25 H 0 0 N N N 6.706  -6.566 6.541  -2.079 -1.984 2.148  H251 M11 33 
M11 H252 2H25 H 0 0 N N N 7.515  -6.360 8.131  -1.292 -3.562 1.908  H252 M11 34 
M11 H253 3H25 H 0 0 N N N 5.897  -5.634 7.846  -0.303 -2.093 2.088  H253 M11 35 
M11 H7C1 1H7C H 0 0 N N N 6.345  -0.916 7.181  2.248  1.374  0.758  H7C1 M11 36 
M11 H7C2 2H7C H 0 0 N N N 5.251  -1.032 8.555  2.567  -0.191 1.544  H7C2 M11 37 
M11 H4C1 1H4C H 0 0 N N N 7.004  0.032  10.032 3.789  -0.955 -0.474 H4C1 M11 38 
M11 H4C2 2H4C H 0 0 N N N 8.104  0.146  8.637  3.470  0.610  -1.260 H4C2 M11 39 
M11 H3C1 1H3C H 0 0 N N N 6.488  1.536  7.425  4.706  1.771  0.549  H3C1 M11 40 
M11 H3C2 2H3C H 0 0 N N N 5.304  1.345  8.805  5.025  0.206  1.335  H3C2 M11 41 
M11 H2   H2   H 0 1 N N N 8.000  2.773  8.957  5.893  0.930  -1.499 H2   M11 42 
M11 H141 1H14 H 0 0 N N N 6.861  1.618  10.933 6.558  -1.344 0.256  H141 M11 43 
M11 H142 2H14 H 0 0 N N N 7.677  3.028  11.036 5.617  -1.405 -1.114 H142 M11 44 
M11 H20  H20  H 0 1 N N N 5.512  4.744  7.226  8.208  2.925  0.372  H20  M11 45 
M11 H371 1H37 H 0 0 N N N 10.452 -7.062 4.074  -6.083 -1.486 0.979  H371 M11 46 
M11 H372 2H37 H 0 0 N N N 11.138 -8.054 5.405  -6.946 -1.771 -0.552 H372 M11 47 
M11 H373 3H37 H 0 0 N N N 9.766  -6.940 5.730  -5.169 -1.858 -0.503 H373 M11 48 
M11 H331 1H33 H 0 0 N N N 12.878 -6.260 3.691  -7.089 1.933  -0.016 H331 M11 49 
M11 H332 2H33 H 0 0 N N N 13.745 -5.376 4.993  -8.080 0.463  -0.176 H332 M11 50 
M11 H333 3H33 H 0 0 N N N 13.466 -7.145 5.140  -7.116 0.731  1.296  H333 M11 51 
# 
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 
M11 O43 C31  DOUB N N 1  
M11 C31 O42  SING N N 2  
M11 C31 C30  SING N N 3  
M11 C30 O29  SING N N 4  
M11 C30 C32  SING N N 5  
M11 O29 C13  SING N N 6  
M11 C13 O18  DOUB N N 7  
M11 C13 C12  SING N N 8  
M11 C12 N11  SING N N 9  
M11 C12 CAV  SING N N 10 
M11 S17 CAV  SING N N 11 
M11 C25 CAV  SING N N 12 
M11 N11 C10  SING N N 13 
M11 C10 O15  DOUB N N 14 
M11 C10 C7   SING N N 15 
M11 C7  C4   SING N N 16 
M11 C4  C3   SING N N 17 
M11 C3  C2   SING N N 18 
M11 C2  N14  SING N N 19 
M11 C2  C1   SING N N 20 
M11 C1  O20  SING N N 21 
M11 C1  O19  DOUB N N 22 
M11 C32 C37  SING N N 23 
M11 C32 C33  SING N N 24 
M11 O42 H42  SING N N 25 
M11 C30 H30  SING N N 26 
M11 C32 H32  SING N N 27 
M11 C12 H12  SING N N 28 
M11 N11 H11  SING N N 29 
M11 CAV HAV  SING N N 30 
M11 S17 H17  SING N N 31 
M11 C25 H251 SING N N 32 
M11 C25 H252 SING N N 33 
M11 C25 H253 SING N N 34 
M11 C7  H7C1 SING N N 35 
M11 C7  H7C2 SING N N 36 
M11 C4  H4C1 SING N N 37 
M11 C4  H4C2 SING N N 38 
M11 C3  H3C1 SING N N 39 
M11 C3  H3C2 SING N N 40 
M11 C2  H2   SING N N 41 
M11 N14 H141 SING N N 42 
M11 N14 H142 SING N N 43 
M11 O20 H20  SING N N 44 
M11 C37 H371 SING N N 45 
M11 C37 H372 SING N N 46 
M11 C37 H373 SING N N 47 
M11 C33 H331 SING N N 48 
M11 C33 H332 SING N N 49 
M11 C33 H333 SING N N 50 
# 
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 
M11 SMILES           ACDLabs              10.04 O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(S)C                                                                                                                                    
M11 InChI            InChI                1.02b InChI=1/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,11-,12+/m0/s1/f/h17,19,21H 
M11 InChIKey         InChI                1.02b SEWFXDOLNMAGTP-GZFUNWHRDQ                                                                                                                                                          
M11 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)[C@H](C)S)C(O)=O                                                                                                                  
M11 SMILES           CACTVS               3.341 CC(C)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)[CH](C)S)C(O)=O                                                                                                                        
M11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](C(=O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)CCC[C@@H](C(=O)O)N                                                                                                                   
M11 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)O)OC(=O)C(C(C)S)NC(=O)CCCC(C(=O)O)N                                                                                                                                    
# 
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 
M11 "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine                                   
M11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R,3S)-1-[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]oxy-1-oxo-3-sulfanyl-butan-2-yl]amino]-6-oxo-hexanoic acid" 
# 
