data_HCV
#

_chem_comp.id                                   HCV
_chem_comp.name                                 "N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H27 N3 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Delta-L-alpha-aminoadipoyl-L-homocysteinyl-D-valine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-01-24
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       377.456
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HCV
_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       3ZKU
_chem_comp.pdbx_subcomponent_list               "UN1 HCS DVA"
_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
HCV  C8    C8    C  0  1  N  N  N  12.326  39.150  5.562  -1.265  -0.007   0.042  "C1'"   UN1   1  
HCV  O1    O1    O  0  1  N  N  N  13.025  39.807  4.792  -1.342  -0.573   1.112  "O1'"   UN1   2  
HCV  O2    O2    O  0  1  N  N  N  17.301  35.976  4.362  -8.198   0.607  -0.692  O58     UN1   3  
HCV  C9    C9    C  0  1  N  N  N  12.928  38.460  6.765  -2.504   0.558  -0.603  C1      UN1   4  
HCV  C13   C13   C  0  1  N  N  N  17.180  36.487  5.432  -7.401   1.252  -0.052  C3      UN1   5  
HCV  C12   C12   C  0  1  N  N  S  15.870  36.312  6.242  -6.184   0.582   0.530  C4      UN1   6  
HCV  C11   C11   C  0  1  N  N  N  15.006  37.388  5.656  -4.973   0.857  -0.364  C5      UN1   7  
HCV  C10   C10   C  0  1  N  N  N  13.650  37.173  6.387  -3.715   0.283   0.291  C6      UN1   8  
HCV  N2    N2    N  0  1  N  N  N  15.890  36.555  7.685  -6.414  -0.867   0.612  N4      UN1   9  
HCV  O3    O3    O  0  1  N  N  N  18.061  37.255  5.941  -7.601   2.566   0.138  "O5'"   UN1  10  
HCV  N1    N1    N  0  1  N  N  N  11.019  38.940  5.364  -0.070   0.122  -0.567  N       HCS  11  
HCV  C5    C5    C  0  1  N  N  S  10.107  39.927  4.783   1.135  -0.427   0.060  CA      HCS  12  
HCV  C6    C6    C  0  1  N  N  N  10.818  41.250  4.534   1.273  -1.906  -0.308  CB      HCS  13  
HCV  C7    C7    C  0  1  N  N  N  11.131  41.845  5.931   0.108  -2.692   0.297  CG      HCS  14  
HCV  S     S     S  0  1  N  N  N  10.621  40.772  7.302   0.270  -4.445  -0.139  SD      HCS  15  
HCV  C4    C4    C  0  1  N  N  N   9.373  39.324  3.588   2.345   0.327  -0.430  C       HCS  16  
HCV  O     O     O  0  1  N  N  N   9.369  39.831  2.434   2.213   1.234  -1.225  O       HCS  17  
HCV  N     N     N  0  1  N  N  N   8.591  38.303  3.969   3.572  -0.006   0.015  N       DVA  18  
HCV  C3    C3    C  0  1  N  N  R   7.333  38.687  4.575   4.748   0.727  -0.462  CA      DVA  19  
HCV  C1    C1    C  0  1  N  N  N   6.879  40.014  3.923   5.986  -0.164  -0.344  CB      DVA  20  
HCV  C     C     C  0  1  N  N  N   6.197  39.814  2.523   7.214   0.601  -0.842  CG1     DVA  21  
HCV  C2    C2    C  0  1  N  N  N   5.997  40.827  4.874   6.192  -0.562   1.119  CG2     DVA  22  
HCV  C14   C14   C  0  1  N  N  N   7.416  38.778  6.090   4.940   1.966   0.374  C       DVA  23  
HCV  O5    O5    O  0  1  N  N  N   8.616  38.730  6.683   4.173   2.212   1.275  O       DVA  24  
HCV  O4    O4    O  0  1  N  N  N   6.363  38.884  6.709   5.963   2.797   0.117  OXT     DVA  25  
HCV  H9    H9    H  0  1  N  N  N  13.647  39.142  7.242  -2.387   1.634  -0.735  H1C1    UN1  26  
HCV  H9A   H9A   H  0  1  N  N  N  12.123  38.220  7.475  -2.655   0.087  -1.574  H1C2    UN1  27  
HCV  H12   H12   H  0  1  N  N  N  15.438  35.324  6.025  -5.995   0.977   1.529  H4      UN1  28  
HCV  H11   H11   H  0  1  N  N  N  14.895  37.260  4.569  -5.124   0.386  -1.335  H5C1    UN1  29  
HCV  H11A  H11A  H  0  0  N  N  N  15.417  38.386  5.868  -4.856   1.932  -0.496  H5C2    UN1  30  
HCV  H10   H10   H  0  1  N  N  N  13.842  36.603  7.308  -3.832  -0.792   0.424  H6C1    UN1  31  
HCV  H10A  H10A  H  0  0  N  N  N  12.991  36.590  5.726  -3.564   0.755   1.262  H6C2    UN1  32  
HCV  HN2   HN2   H  0  1  N  N  N  16.456  35.862  8.132  -7.168  -1.078   1.248  H4N1    UN1  33  
HCV  HN2A  HN2A  H  0  0  N  N  N  16.270  37.462  7.865  -6.591  -1.256  -0.302  H4N2    UN1  34  
HCV  HO3   HO3   H  0  1  N  N  N  18.793  37.340  5.341  -8.396   2.951  -0.255  "H5'"   UN1  35  
HCV  HN1   HN1   H  0  1  N  N  N  10.642  38.053  5.630  -0.007   0.579  -1.421  H       HCS  36  
HCV  H5    H5    H  0  1  N  N  N   9.337  40.132  5.541   1.059  -0.327   1.143  HCA     HCS  37  
HCV  H6    H6    H  0  1  N  N  N  11.750  41.082  3.974   1.260  -2.013  -1.392  HB2     HCS  38  
HCV  H6A   H6A   H  0  1  N  N  N  10.167  41.932  3.967   2.214  -2.292   0.084  HB3     HCS  39  
HCV  H7    H7    H  0  1  N  N  N  10.605  42.806  6.026   0.120  -2.584   1.382  HG2     HCS  40  
HCV  H7A   H7A   H  0  1  N  N  N  12.216  42.012  6.004  -0.834  -2.306  -0.095  HG3     HCS  41  
HCV  HS    HS    H  0  1  N  N  N   9.750  39.996  6.728  -0.803  -5.004   0.449  HD      HCS  42  
HCV  HN    HN    H  0  1  N  N  N   8.857  37.347  3.844   3.678  -0.731   0.650  H       DVA  43  
HCV  H3    H3    H  0  1  N  N  N   6.579  37.926  4.328   4.602   1.010  -1.504  HA      DVA  44  
HCV  H1    H1    H  0  1  N  N  N   7.788  40.607  3.745   5.848  -1.061  -0.948  HB      DVA  45  
HCV  H     H     H  0  1  N  N  N   5.899  40.792  2.116   7.353   1.498  -0.237  HG11    DVA  46  
HCV  HA    HA    H  0  1  N  N  N   6.907  39.332  1.835   8.097  -0.034  -0.758  HG12    DVA  47  
HCV  HB    HB    H  0  1  N  N  N   5.307  39.178  2.636   7.068   0.884  -1.884  HG13    DVA  48  
HCV  H2    H2    H  0  1  N  N  N   6.509  40.944  5.840   6.330   0.335   1.723  HG21    DVA  49  
HCV  H2A   H2A   H  0  1  N  N  N   5.805  41.819  4.438   5.317  -1.107   1.473  HG22    DVA  50  
HCV  H2B   H2B   H  0  1  N  N  N   5.042  40.303  5.027   7.074  -1.197   1.203  HG23    DVA  51  
HCV  HO4   HO4   H  0  1  N  N  N   6.545  38.924  7.640   6.045   3.579   0.680  HXT     DVA  52  
#   #
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
HCV  C    C1    SING  N  N   1  
HCV  C    H     SING  N  N   2  
HCV  C    HA    SING  N  N   3  
HCV  C    HB    SING  N  N   4  
HCV  C4   N     SING  N  N   5  
HCV  N    C3    SING  N  N   6  
HCV  N    HN    SING  N  N   7  
HCV  O    C4    DOUB  N  N   8  
HCV  C7   S     SING  N  N   9  
HCV  S    HS    SING  N  N  10  
HCV  C1   C3    SING  N  N  11  
HCV  C1   C2    SING  N  N  12  
HCV  C1   H1    SING  N  N  13  
HCV  C5   N1    SING  N  N  14  
HCV  N1   C8    SING  N  N  15  
HCV  N1   HN1   SING  N  N  16  
HCV  O1   C8    DOUB  N  N  17  
HCV  C2   H2    SING  N  N  18  
HCV  C2   H2A   SING  N  N  19  
HCV  C2   H2B   SING  N  N  20  
HCV  C12  N2    SING  N  N  21  
HCV  N2   HN2   SING  N  N  22  
HCV  N2   HN2A  SING  N  N  23  
HCV  O2   C13   DOUB  N  N  24  
HCV  C3   C14   SING  N  N  25  
HCV  C3   H3    SING  N  N  26  
HCV  C13  O3    SING  N  N  27  
HCV  O3   HO3   SING  N  N  28  
HCV  C4   C5    SING  N  N  29  
HCV  C14  O4    SING  N  N  30  
HCV  O4   HO4   SING  N  N  31  
HCV  C6   C5    SING  N  N  32  
HCV  C5   H5    SING  N  N  33  
HCV  C14  O5    DOUB  N  N  34  
HCV  C6   C7    SING  N  N  35  
HCV  C6   H6    SING  N  N  36  
HCV  C6   H6A   SING  N  N  37  
HCV  C7   H7    SING  N  N  38  
HCV  C7   H7A   SING  N  N  39  
HCV  C8   C9    SING  N  N  40  
HCV  C10  C9    SING  N  N  41  
HCV  C9   H9    SING  N  N  42  
HCV  C9   H9A   SING  N  N  43  
HCV  C11  C10   SING  N  N  44  
HCV  C10  H10   SING  N  N  45  
HCV  C10  H10A  SING  N  N  46  
HCV  C11  C12   SING  N  N  47  
HCV  C11  H11   SING  N  N  48  
HCV  C11  H11A  SING  N  N  49  
HCV  C13  C12   SING  N  N  50  
HCV  C12  H12   SING  N  N  51  
#   #
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
HCV  SMILES            ACDLabs               12.01  "O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CCS"  
HCV  InChI             InChI                 1.03   "InChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1"  
HCV  InChIKey          InChI                 1.03   WDPVNDRNBJNETA-JBLDHEPKSA-N  
HCV  SMILES_CANONICAL  CACTVS                3.370  "CC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O"  
HCV  SMILES            CACTVS                3.370  "CC(C)[CH](NC(=O)[CH](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O"  
HCV  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC(C)[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N"  
HCV  SMILES            "OpenEye OEToolkits"  1.7.6  "CC(C)C(C(=O)O)NC(=O)C(CCS)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
HCV  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine"  
HCV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2S)-2-azanyl-6-[[(2S)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-6-oxidanylidene-hexanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HCV  "Create component"  2013-01-24  EBI   
HCV  "Initial release"   2013-02-01  RCSB  
HCV  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HCV
_pdbx_chem_comp_synonyms.name        Delta-L-alpha-aminoadipoyl-L-homocysteinyl-D-valine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
