data_V10
# 
_chem_comp.id                                    V10 
_chem_comp.name                                  N^6^-[(1R)-2-[(1R)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H22 N2 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-10 
_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                        382.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V10 
_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        2VBD 
_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 
V10 O    O    O 0 1 N N N 18.270 36.354 6.365 7.799  2.032  1.232  O    V10 1  
V10 C    C    C 0 1 N N N 17.282 36.244 5.577 7.598  0.853  0.623  C    V10 2  
V10 OXT  OXT  O 0 1 N N N 17.378 35.962 4.361 8.397  -0.042 0.761  OXT  V10 3  
V10 CA   CA   C 0 1 N N S 15.872 36.419 6.070 6.375  0.646  -0.233 CA   V10 4  
V10 N    N    N 0 1 N N N 15.733 36.479 7.528 6.601  -0.484 -1.145 N    V10 5  
V10 CB   CB   C 0 1 N N N 15.304 37.674 5.401 5.171  0.346  0.662  CB   V10 6  
V10 CAJ  CAJ  C 0 1 N N N 13.872 37.938 5.959 3.907  0.259  -0.196 CAJ  V10 7  
V10 CAL  CAL  C 0 1 N N N 13.372 39.231 5.331 2.703  -0.042 0.699  CAL  V10 8  
V10 CAT  CAT  C 0 1 N N N 12.008 39.673 5.729 1.458  -0.128 -0.146 CAT  V10 9  
V10 OAE  OAE  O 0 1 N N N 11.747 40.020 6.880 1.527  0.035  -1.346 OAE  V10 10 
V10 NAO  NAO  N 0 1 N N N 11.095 39.669 4.752 0.268  -0.385 0.432  NAO  V10 11 
V10 CAW  CAW  C 0 1 N N R 9.744  40.129 5.143 -0.942 -0.469 -0.390 CAW  V10 12 
V10 CAK  CAK  C 0 1 N N N 9.133  40.791 3.915 -1.077 -1.883 -0.957 CAK  V10 13 
V10 SAI  SAI  S 0 1 N N N 9.302  39.738 2.441 0.374  -2.266 -1.977 SAI  V10 14 
V10 CAU  CAU  C 0 1 N N N 8.919  38.977 5.616 -2.147 -0.151 0.457  CAU  V10 15 
V10 OAF  OAF  O 0 1 N N N 9.366  37.858 5.831 -2.009 0.118  1.627  OAF  V10 16 
V10 OAP  OAP  O 0 1 N N N 7.552  39.300 5.807 -3.374 -0.166 -0.088 OAP  V10 17 
V10 CAX  CAX  C 0 1 N N R 6.686  38.386 6.418 -4.488 0.150  0.788  CAX  V10 18 
V10 CAS  CAS  C 0 1 N N N 5.588  38.084 5.451 -5.004 -1.116 1.422  CAS  V10 19 
V10 OAD  OAD  O 0 1 N N N 4.601  37.404 5.857 -6.039 -1.066 2.275  OAD  V10 20 
V10 OAH  OAH  O 0 1 N N N 5.722  38.535 4.291 -4.485 -2.176 1.163  OAH  V10 21 
V10 CAN  CAN  C 0 1 N N N 6.098  39.122 7.602 -5.606 0.805  -0.026 CAN  V10 22 
V10 SAQ  SAQ  S 0 1 N N N 7.202  39.232 8.938 -4.985 2.329  -0.789 SAQ  V10 23 
V10 CAA  CAA  C 0 1 N N N 7.964  37.623 9.214 -6.430 2.949  -1.695 CAA  V10 24 
V10 H    H    H 0 1 N N N 19.075 36.190 5.889 8.597  2.118  1.770  H    V10 25 
V10 HA   HA   H 0 1 N N N 15.302 35.520 5.792 6.181  1.548  -0.813 HA   V10 26 
V10 HN1  1HN  H 0 1 N N N 16.640 36.493 7.949 6.784  -1.332 -0.631 HN1  V10 27 
V10 HN2  2HN  H 0 1 N N N 15.235 37.308 7.781 5.821  -0.603 -1.774 HN2  V10 28 
V10 HBC1 1HBC H 0 0 N N N 15.952 38.536 5.620 5.327  -0.603 1.175  HBC1 V10 29 
V10 HBC2 2HBC H 0 0 N N N 15.259 37.528 4.312 5.057  1.142  1.397  HBC2 V10 30 
V10 HAJ1 1HAJ H 0 0 N N N 13.203 37.105 5.697 3.750  1.207  -0.710 HAJ1 V10 31 
V10 HAJ2 2HAJ H 0 0 N N N 13.892 38.022 7.056 4.021  -0.538 -0.931 HAJ2 V10 32 
V10 HAL1 1HAL H 0 0 N N N 14.072 40.028 5.624 2.859  -0.990 1.212  HAL1 V10 33 
V10 HAL2 2HAL H 0 0 N N N 13.317 39.035 4.250 2.589  0.755  1.434  HAL2 V10 34 
V10 HAO  HAO  H 0 1 N N N 11.311 39.375 3.821 0.213  -0.516 1.391  HAO  V10 35 
V10 HAW  HAW  H 0 1 N N N 9.789  40.845 5.977 -0.875 0.247  -1.209 HAW  V10 36 
V10 HAK1 1HAK H 0 0 N N N 8.064  40.970 4.103 -1.144 -2.599 -0.138 HAK1 V10 37 
V10 HAK2 2HAK H 0 0 N N N 9.664  41.736 3.729 -1.977 -1.945 -1.569 HAK2 V10 38 
V10 HAI  HAI  H 0 1 N N N 9.342  40.484 1.377 0.123  -3.517 -2.403 HAI  V10 39 
V10 HAX  HAX  H 0 1 N N N 7.188  37.454 6.718 -4.155 0.837  1.566  HAX  V10 40 
V10 HAN1 1HAN H 0 0 N N N 5.837  40.142 7.282 -5.939 0.118  -0.804 HAN1 V10 41 
V10 HAN2 2HAN H 0 0 N N N 5.217  38.558 7.942 -6.443 1.043  0.631  HAN2 V10 42 
V10 HAD  HAD  H 0 1 N N N 3.981  37.290 5.147 -6.334 -1.904 2.657  HAD  V10 43 
V10 HAA1 1HAA H 0 0 N N N 8.119  37.120 8.248 -6.169 3.878  -2.202 HAA1 V10 44 
V10 HAA2 2HAA H 0 0 N N N 8.933  37.758 9.717 -6.742 2.209  -2.432 HAA2 V10 45 
V10 HAA3 3HAA H 0 0 N N N 7.305  37.009 9.845 -7.246 3.133  -0.996 HAA3 V10 46 
# 
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 
V10 O   C    SING N N 1  
V10 C   OXT  DOUB N N 2  
V10 C   CA   SING N N 3  
V10 CA  N    SING N N 4  
V10 CA  CB   SING N N 5  
V10 CB  CAJ  SING N N 6  
V10 CAJ CAL  SING N N 7  
V10 CAL CAT  SING N N 8  
V10 CAT OAE  DOUB N N 9  
V10 CAT NAO  SING N N 10 
V10 NAO CAW  SING N N 11 
V10 CAW CAK  SING N N 12 
V10 CAW CAU  SING N N 13 
V10 CAK SAI  SING N N 14 
V10 CAU OAF  DOUB N N 15 
V10 CAU OAP  SING N N 16 
V10 OAP CAX  SING N N 17 
V10 CAX CAS  SING N N 18 
V10 CAX CAN  SING N N 19 
V10 CAS OAD  SING N N 20 
V10 CAS OAH  DOUB N N 21 
V10 CAN SAQ  SING N N 22 
V10 SAQ CAA  SING N N 23 
V10 O   H    SING N N 24 
V10 CA  HA   SING N N 25 
V10 N   HN1  SING N N 26 
V10 N   HN2  SING N N 27 
V10 CB  HBC1 SING N N 28 
V10 CB  HBC2 SING N N 29 
V10 CAJ HAJ1 SING N N 30 
V10 CAJ HAJ2 SING N N 31 
V10 CAL HAL1 SING N N 32 
V10 CAL HAL2 SING N N 33 
V10 NAO HAO  SING N N 34 
V10 CAW HAW  SING N N 35 
V10 CAK HAK1 SING N N 36 
V10 CAK HAK2 SING N N 37 
V10 SAI HAI  SING N N 38 
V10 CAX HAX  SING N N 39 
V10 CAN HAN1 SING N N 40 
V10 CAN HAN2 SING N N 41 
V10 OAD HAD  SING N N 42 
V10 CAA HAA1 SING N N 43 
V10 CAA HAA2 SING N N 44 
V10 CAA HAA3 SING N N 45 
# 
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 
V10 SMILES           ACDLabs              10.04 O=C(O)C(OC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)CSC                                                                                                                          
V10 InChI            InChI                1.02b InChI=1/C13H22N2O7S2/c1-24-6-9(12(19)20)22-13(21)8(5-23)15-10(16)4-2-3-7(14)11(17)18/h7-9,23H,2-6,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8-,9-/m0/s1/f/h15,17,19H 
V10 InChIKey         InChI                1.02b ZBJXRZZOCYDPEK-YVLBKFBNDF                                                                                                                                           
V10 SMILES_CANONICAL CACTVS               3.341 CSC[C@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O                                                                                                              
V10 SMILES           CACTVS               3.341 CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O                                                                                                                 
V10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSC[C@@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N                                                                                                            
V10 SMILES           "OpenEye OEToolkits" 1.5.0 CSCC(C(=O)O)OC(=O)C(CS)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 
V10 "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-[(1R)-2-[(1R)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine                                     
V10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[(2R)-1-hydroxy-3-methylsulfanyl-1-oxo-propan-2-yl]oxy-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid" 
# 
