data_ACV
# 
_chem_comp.id                                    ACV 
_chem_comp.name                                  L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H25 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                     1999-07-08 
_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                        363.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ACV 
_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        1BK0 
_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 
ACV C1   C1   C 0 1 N N N 17.256 36.323 5.678 -1.006 0.068  -7.366 C1   ACV 1  
ACV C2   C2   C 0 1 N N S 15.825 36.580 6.152 -0.444 -0.568 -6.122 C2   ACV 2  
ACV C3   C3   C 0 1 N N N 15.215 37.807 5.475 -0.670 0.359  -4.927 C3   ACV 3  
ACV C4   C4   C 0 1 N N N 13.767 38.088 5.905 -0.099 -0.287 -3.663 C4   ACV 4  
ACV C7   C7   C 0 1 N N N 13.324 39.364 5.174 -0.325 0.641  -2.468 C7   ACV 5  
ACV C10  C10  C 0 1 N N N 11.896 39.664 5.596 0.237  0.004  -1.224 C10  ACV 6  
ACV N11  N11  N 0 1 N N N 10.935 39.424 4.717 0.152  0.645  -0.041 N11  ACV 7  
ACV C12  C12  C 0 1 N N R 9.507  39.725 4.863 0.699  0.026  1.168  C12  ACV 8  
ACV C13  C13  C 0 1 N N N 8.761  38.394 4.692 -0.094 0.478  2.366  C13  ACV 9  
ACV N14  N14  N 0 1 N N N 15.776 36.742 7.752 0.995  -0.799 -6.298 N14  ACV 10 
ACV O15  O15  O 0 1 N N N 11.558 40.039 6.706 0.767  -1.084 -1.286 O15  ACV 11 
ACV C16  C16  C 0 1 N N N 9.115  40.711 3.756 2.161  0.443  1.338  C16  ACV 12 
ACV S17  S17  S 0 1 N N N 9.520  40.070 2.096 3.117  -0.100 -0.104 S17  ACV 13 
ACV O18  O18  O 0 1 N N N 9.281  37.298 4.686 -1.025 1.242  2.224  O18  ACV 14 
ACV O19  O19  O 0 1 N N N 18.163 36.456 6.537 -2.282 -0.158 -7.718 O19  ACV 15 
ACV O20  O20  O 0 1 N N N 17.399 36.065 4.484 -0.309 0.782  -8.047 O20  ACV 16 
ACV N29  N29  N 0 1 N N N 7.416  38.496 4.617 0.229  0.033  3.596  N29  ACV 17 
ACV C30  C30  C 0 1 N N R 6.543  37.343 4.402 -0.542 0.472  4.761  C30  ACV 18 
ACV C31  C31  C 0 1 N N N 5.318  37.419 5.330 -1.686 -0.479 4.994  C31  ACV 19 
ACV C32  C32  C 0 1 N N N 6.109  37.156 2.915 0.363  0.493  5.995  C32  ACV 20 
ACV C33  C33  C 0 1 N N N 7.348  36.875 2.046 -0.442 0.952  7.211  C33  ACV 21 
ACV C37  C37  C 0 1 N N N 5.559  38.540 2.492 0.912  -0.912 6.247  C37  ACV 22 
ACV O42  O42  O 0 1 N N N 5.241  38.296 6.204 -2.713 -0.080 5.491  O42  ACV 23 
ACV O43  O43  O 0 1 N N N 4.426  36.572 5.147 -1.565 -1.771 4.649  O43  ACV 24 
ACV H2   H2   H 0 1 N N N 15.214 35.693 5.860 -0.945 -1.520 -5.942 H2   ACV 25 
ACV H31  1H3  H 0 1 N N N 15.855 38.705 5.635 -1.738 0.530  -4.796 H31  ACV 26 
ACV H32A 2H3  H 0 0 N N N 15.287 37.722 4.365 -0.169 1.311  -5.106 H32A ACV 27 
ACV H41  1H4  H 0 1 N N N 13.083 37.224 5.733 0.969  -0.457 -3.794 H41  ACV 28 
ACV H42  2H4  H 0 1 N N N 13.642 38.150 7.011 -0.599 -1.238 -3.484 H42  ACV 29 
ACV H71  1H7  H 0 1 N N N 14.015 40.222 5.342 -1.393 0.812  -2.338 H71  ACV 30 
ACV H72  2H7  H 0 1 N N N 13.443 39.293 4.067 0.175  1.592  -2.648 H72  ACV 31 
ACV HNB  HNB  H 0 1 N N N 11.316 38.982 3.880 -0.271 1.516  0.008  HNB  ACV 32 
ACV H12  H12  H 0 1 N N N 9.261  40.179 5.851 0.638  -1.058 1.080  H12  ACV 33 
ACV HNE1 1HNE H 0 0 N N N 14.821 36.913 8.068 1.416  0.103  -6.460 HNE1 ACV 34 
ACV HNE2 2HNE H 0 0 N N N 16.417 37.464 8.078 1.347  -1.127 -5.411 HNE2 ACV 35 
ACV H161 1H16 H 0 0 N N N 8.039  40.994 3.829 2.221  1.528  1.426  H161 ACV 36 
ACV H162 2H16 H 0 0 N N N 9.573  41.713 3.925 2.568  -0.017 2.238  H162 ACV 37 
ACV HS7  HS7  H 0 1 N N N 9.277  40.680 1.410 4.336  0.352  0.238  HS7  ACV 38 
ACV HOJ  HOJ  H 0 1 N N N 19.052 36.296 6.242 -2.643 0.250  -8.517 HOJ  ACV 39 
ACV HNT  HNT  H 0 1 N N N 7.058  39.445 4.722 0.974  -0.577 3.710  HNT  ACV 40 
ACV H30  H30  H 0 1 N N N 7.143  36.439 4.657 -0.933 1.474  4.581  H30  ACV 41 
ACV H32  H32  H 0 1 N N N 5.378  36.321 2.799 1.191  1.182  5.826  H32  ACV 42 
ACV H331 1H33 H 0 0 N N N 7.037  36.741 0.983 0.202  0.966  8.090  H331 ACV 43 
ACV H332 2H33 H 0 0 N N N 8.128  37.662 2.160 -0.834 1.953  7.031  H332 ACV 44 
ACV H333 3H33 H 0 0 N N N 7.938  36.007 2.423 -1.270 0.263  7.380  H333 ACV 45 
ACV H371 1H37 H 0 0 N N N 5.248  38.406 1.429 0.084  -1.601 6.416  H371 ACV 46 
ACV H372 2H37 H 0 0 N N N 4.752  38.930 3.155 1.486  -1.239 5.380  H372 ACV 47 
ACV H373 3H37 H 0 0 N N N 6.272  39.381 2.654 1.557  -0.897 7.126  H373 ACV 48 
ACV HO   HO   H 0 1 N N N 3.669  36.618 5.720 -2.300 -2.382 4.798  HO   ACV 49 
# 
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 
ACV C1  C2   SING N N 1  
ACV C1  O19  SING N N 2  
ACV C1  O20  DOUB N N 3  
ACV C2  C3   SING N N 4  
ACV C2  N14  SING N N 5  
ACV C2  H2   SING N N 6  
ACV C3  C4   SING N N 7  
ACV C3  H31  SING N N 8  
ACV C3  H32A SING N N 9  
ACV C4  C7   SING N N 10 
ACV C4  H41  SING N N 11 
ACV C4  H42  SING N N 12 
ACV C7  C10  SING N N 13 
ACV C7  H71  SING N N 14 
ACV C7  H72  SING N N 15 
ACV C10 N11  SING N N 16 
ACV C10 O15  DOUB N N 17 
ACV N11 C12  SING N N 18 
ACV N11 HNB  SING N N 19 
ACV C12 C13  SING N N 20 
ACV C12 C16  SING N N 21 
ACV C12 H12  SING N N 22 
ACV C13 O18  DOUB N N 23 
ACV C13 N29  SING N N 24 
ACV N14 HNE1 SING N N 25 
ACV N14 HNE2 SING N N 26 
ACV C16 S17  SING N N 27 
ACV C16 H161 SING N N 28 
ACV C16 H162 SING N N 29 
ACV S17 HS7  SING N N 30 
ACV O19 HOJ  SING N N 31 
ACV N29 C30  SING N N 32 
ACV N29 HNT  SING N N 33 
ACV C30 C31  SING N N 34 
ACV C30 C32  SING N N 35 
ACV C30 H30  SING N N 36 
ACV C31 O42  DOUB N N 37 
ACV C31 O43  SING N N 38 
ACV C32 C33  SING N N 39 
ACV C32 C37  SING N N 40 
ACV C32 H32  SING N N 41 
ACV C33 H331 SING N N 42 
ACV C33 H332 SING N N 43 
ACV C33 H333 SING N N 44 
ACV C37 H371 SING N N 45 
ACV C37 H372 SING N N 46 
ACV C37 H373 SING N N 47 
ACV O43 HO   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 
ACV SMILES           ACDLabs              10.04 O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS                                                                                                                                         
ACV InChI            InChI                1.02b InChI=1/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1/f/h16-17,20,22H 
ACV InChIKey         InChI                1.02b BYEIJZFKOAXBBV-RMCHSPLRDD                                                                                                                                                            
ACV SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O                                                                                                                            
ACV SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O                                                                                                                                
ACV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N                                                                                                                            
ACV SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(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 
ACV "SYSTEMATIC NAME" ACDLabs              10.04 N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine                                                                            
ACV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid" 
# 
