data_ASV
# 
_chem_comp.id                                    ASV 
_chem_comp.name                                  DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H21 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-03 
_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                        347.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ASV 
_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        1OC1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ASV C1   C1   C 0 1 N N N 44.254 18.327 15.136 -0.984 -0.194 7.051  C1   ASV 1  
ASV C2   C2   C 0 1 N N S 43.812 17.456 16.365 -0.459 0.495  5.818  C2   ASV 2  
ASV C3   C3   C 0 1 N N N 43.999 18.353 17.599 -0.640 -0.420 4.606  C3   ASV 3  
ASV C4   C4   C 0 1 N N N 44.625 17.580 18.774 -0.107 0.279  3.354  C4   ASV 4  
ASV C7   C7   C 0 1 N N N 44.517 18.346 20.114 -0.288 -0.636 2.142  C7   ASV 5  
ASV C10  C10  C 0 1 N N N 44.142 17.456 21.361 0.235  0.053  0.909  C10  ASV 6  
ASV N11  N11  N 0 1 N N N 43.253 18.097 22.187 0.180  -0.567 -0.285 N11  ASV 7  
ASV C12  C12  C 0 1 N N R 42.772 17.835 23.575 0.690  0.102  -1.484 C12  ASV 8  
ASV C13  C13  C 0 1 N N N 41.356 17.182 23.589 -0.082 -0.367 -2.689 C13  ASV 9  
ASV N14  N14  N 0 1 N N N 44.542 16.150 16.471 0.966  0.797  5.995  N14  ASV 10 
ASV O15  O15  O 0 1 N N N 44.652 16.317 21.519 0.707  1.168  0.991  O15  ASV 11 
ASV C16  C16  C 0 1 N N N 42.694 19.224 24.189 2.172  -0.233 -1.665 C16  ASV 12 
ASV S17  S17  S 0 1 N N N 41.155 20.143 23.750 3.102  0.332  -0.214 S17  ASV 13 
ASV O18  O18  O 0 1 N N N 41.081 16.515 22.595 -0.971 -1.182 -2.560 O18  ASV 14 
ASV O19  O19  O 0 1 N N N 45.215 17.875 14.448 -0.248 -0.883 7.717  O19  ASV 15 
ASV O20  O20  O 0 1 N N N 43.619 19.418 14.917 -2.268 -0.042 7.410  O20  ASV 16 
ASV N29  N29  N 0 1 N N N 40.475 17.409 24.629 0.214  0.117  -3.911 N29  ASV 17 
ASV C30  C30  C 0 1 N N R 39.009 16.978 24.645 -0.537 -0.339 -5.083 C30  ASV 18 
ASV C31  C31  C 0 1 N N N 38.780 15.853 25.710 -1.730 0.555  -5.294 C31  ASV 19 
ASV C32  C32  C 0 1 N N N 37.905 18.117 24.791 0.350  -0.288 -6.300 C32  ASV 20 
ASV C33  C33  C 0 1 N N N 37.589 18.865 23.489 0.600  -1.383 -6.974 C33  ASV 21 
ASV O42  O42  O 0 1 N N N 39.847 15.385 26.218 -2.736 0.113  -5.797 O42  ASV 22 
ASV O43  O43  O 0 1 N N N 37.574 15.499 25.916 -1.676 1.845  -4.925 O43  ASV 23 
ASV H2   H2   H 0 1 N N N 42.764 17.141 16.258 -1.010 1.422  5.659  H2   ASV 24 
ASV H3C1 1H3C H 0 0 N N N 44.658 19.193 17.333 -0.089 -1.347 4.766  H3C1 ASV 25 
ASV H3C2 2H3C H 0 0 N N N 43.009 18.714 17.914 -1.698 -0.644 4.475  H3C2 ASV 26 
ASV H4C1 1H4C H 0 0 N N N 44.107 16.615 18.877 -0.658 1.206  3.194  H4C1 ASV 27 
ASV H4C2 2H4C H 0 0 N N N 45.694 17.445 18.552 0.950  0.504  3.486  H4C2 ASV 28 
ASV H7C1 1H7C H 0 0 N N N 45.488 18.822 20.314 0.262  -1.563 2.302  H7C1 ASV 29 
ASV H7C2 2H7C H 0 0 N N N 43.695 19.066 19.991 -1.346 -0.860 2.010  H7C2 ASV 30 
ASV H11  H11  H 0 1 N N N 42.844 18.905 21.774 -0.196 -1.459 -0.351 H11  ASV 31 
ASV H12  H12  H 0 1 N N N 43.433 17.139 24.112 0.573  1.180  -1.375 H12  ASV 32 
ASV H141 1H14 H 0 0 N N N 43.861 15.380 16.534 1.434  -0.084 6.139  H141 ASV 33 
ASV H142 2H14 H 0 0 N N N 45.133 16.019 15.638 1.298  1.161  5.114  H142 ASV 34 
ASV H161 1H16 H 0 0 N N N 42.738 19.123 25.284 2.289  -1.311 -1.774 H161 ASV 35 
ASV H162 2H16 H 0 0 N N N 43.539 19.802 23.787 2.551  0.265  -2.557 H162 ASV 36 
ASV H17  H17  H 0 1 N N N 41.106 21.010 24.133 4.342  -0.049 -0.568 H17  ASV 37 
ASV H20  H20  H 0 1 N N N 43.886 19.945 14.173 -2.604 -0.484 8.202  H20  ASV 38 
ASV H29  H29  H 0 1 N N N 40.821 17.890 25.428 0.925  0.769  -4.015 H29  ASV 39 
ASV H30  H30  H 0 1 N N N 38.848 16.604 23.623 -0.874 -1.363 -4.921 H30  ASV 40 
ASV H321 1H32 H 0 0 N N N 36.977 17.652 25.154 0.781  0.650  -6.615 H321 ASV 41 
ASV H331 1H33 H 0 0 N N N 38.102 18.611 22.546 0.169  -2.322 -6.658 H331 ASV 42 
ASV H332 2H33 H 0 0 N N N 36.825 19.654 23.590 1.236  -1.347 -7.846 H332 ASV 43 
ASV H43  H43  H 0 1 N N N 37.435 14.816 26.562 -2.442 2.419  -5.060 H43  ASV 44 
# 
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 
ASV C1  C2   SING N N 1  
ASV C1  O19  DOUB N N 2  
ASV C1  O20  SING N N 3  
ASV C2  C3   SING N N 4  
ASV C2  N14  SING N N 5  
ASV C2  H2   SING N N 6  
ASV C3  C4   SING N N 7  
ASV C3  H3C1 SING N N 8  
ASV C3  H3C2 SING N N 9  
ASV C4  C7   SING N N 10 
ASV C4  H4C1 SING N N 11 
ASV C4  H4C2 SING N N 12 
ASV C7  C10  SING N N 13 
ASV C7  H7C1 SING N N 14 
ASV C7  H7C2 SING N N 15 
ASV C10 N11  SING N N 16 
ASV C10 O15  DOUB N N 17 
ASV N11 C12  SING N N 18 
ASV N11 H11  SING N N 19 
ASV C12 C13  SING N N 20 
ASV C12 C16  SING N N 21 
ASV C12 H12  SING N N 22 
ASV C13 O18  DOUB N N 23 
ASV C13 N29  SING N N 24 
ASV N14 H141 SING N N 25 
ASV N14 H142 SING N N 26 
ASV C16 S17  SING N N 27 
ASV C16 H161 SING N N 28 
ASV C16 H162 SING N N 29 
ASV S17 H17  SING N N 30 
ASV O20 H20  SING N N 31 
ASV N29 C30  SING N N 32 
ASV N29 H29  SING N N 33 
ASV C30 C31  SING N N 34 
ASV C30 C32  SING N N 35 
ASV C30 H30  SING N N 36 
ASV C31 O42  DOUB N N 37 
ASV C31 O43  SING N N 38 
ASV C32 C33  DOUB N N 39 
ASV C32 H321 SING N N 40 
ASV C33 H331 SING N N 41 
ASV C33 H332 SING N N 42 
ASV O43 H43  SING N N 43 
# 
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 
ASV SMILES           ACDLabs              10.04 O=C(NC(\C=C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS                                                                                                                                 
ASV InChI            InChI                1.02b InChI=1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1/f/h15-16,19,21H 
ASV InChIKey         InChI                1.02b JJJCGQKXGIRXKN-UFNGTLPTDB                                                                                                                                                   
ASV SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@H](C=C)C(O)=O)C(O)=O                                                                                                                    
ASV SMILES           CACTVS               3.341 N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C=C)C(O)=O)C(O)=O                                                                                                                         
ASV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N                                                                                                                     
ASV SMILES           "OpenEye OEToolkits" 1.5.0 C=CC(C(=O)O)NC(=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 
ASV "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-[(1R)-2-{[(1R)-1-carboxyprop-2-en-1-yl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine                              
ASV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-1-oxo-but-3-en-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid" 
# 
