data_2YS
#

_chem_comp.id                                   2YS
_chem_comp.name                                 "D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leucinamide"
_chem_comp.type                                 peptide-like
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H37 Cl N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        D-VAL-LEU-LYS-chloromethylketone
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-04-29
_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                       392.964
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2YS
_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       4Q80
_chem_comp.pdbx_subcomponent_list               "DVA LEU LYK 0QE"
_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
2YS  N24  N24  N   0  1  N  N  N  8.511  -42.826  -1.501   5.077   2.446   0.816  N     DVA   1  
2YS  C20  C20  C   0  1  N  N  R  7.040  -43.012  -1.604   4.420   1.159   1.080  CA    DVA   2  
2YS  C21  C21  C   0  1  N  N  N  6.525  -44.300  -2.277   5.435   0.025   0.920  CB    DVA   3  
2YS  C22  C22  C   0  1  N  N  N  7.109  -44.467  -3.691   6.047   0.082  -0.481  CG1   DVA   4  
2YS  C23  C23  C   0  1  N  N  N  4.981  -44.363  -2.371   6.540   0.179   1.967  CG2   DVA   5  
2YS  C19  C19  C   0  1  N  N  N  6.316  -41.769  -2.051   3.289   0.962   0.103  C     DVA   6  
2YS  O25  O25  O   0  1  N  N  N  5.310  -41.482  -1.440   3.307   1.533  -0.967  O     DVA   7  
2YS  N18  N18  N   0  1  N  N  N  6.774  -41.028  -3.093   2.260   0.152   0.418  N     LEU   8  
2YS  C5   C5   C   0  1  N  N  S  6.167  -39.773  -3.588   1.106   0.052  -0.479  CA    LEU   9  
2YS  C6   C6   C   0  1  N  N  N  4.668  -39.821  -3.871  -0.121  -0.310   0.318  C     LEU  10  
2YS  O17  O17  O   0  1  N  N  N  4.199  -40.626  -4.650  -0.004  -0.852   1.397  O     LEU  11  
2YS  C4   C4   C   0  1  N  N  N  6.953  -39.459  -4.866   1.368  -1.030  -1.530  CB    LEU  12  
2YS  C2   C2   C   0  1  N  N  N  7.645  -38.095  -4.986   0.187  -1.096  -2.500  CG    LEU  13  
2YS  C3   C3   C   0  1  N  N  N  8.910  -38.347  -5.774   0.113   0.204  -3.303  CD1   LEU  14  
2YS  C1   C1   C   0  1  N  N  N  8.072  -37.406  -3.681   0.378  -2.276  -3.455  CD2   LEU  15  
2YS  C14  C14  C   0  1  N  N  S  1.847  -37.784  -4.406  -2.969  -1.730   0.516  C14   LYK  16  
2YS  C11  C11  C   0  1  N  N  N  1.277  -41.380  -1.353  -4.415   3.023  -0.003  C11   LYK  17  
2YS  C8   C8   C   0  1  N  N  S  2.343  -38.937  -3.502  -2.533  -0.271   0.658  C8    LYK  18  
2YS  C9   C9   C   0  1  N  N  N  1.483  -38.989  -2.218  -3.668   0.647   0.199  C9    LYK  19  
2YS  C10  C10  C   0  1  N  N  N  1.987  -40.028  -1.212  -3.281   2.105   0.457  C10   LYK  20  
2YS  C12  C12  C   0  1  N  N  N  2.137  -42.441  -0.657  -4.028   4.481   0.255  C12   LYK  21  
2YS  N7   N7   N   0  1  N  N  N  3.821  -38.948  -3.269  -1.347  -0.032  -0.167  N7    LYK  22  
2YS  N13  N13  N   0  1  N  N  N  1.337  -43.586  -0.197  -5.118   5.362  -0.186  N13   LYK  23  
2YS  O16  O16  O   0  1  N  N  N  0.676  -38.235  -5.114  -4.126  -1.963   1.321  O16   LYK  24  
2YS  C15  C15  C   0  1  N  N  N  2.922  -37.351  -5.423  -1.834  -2.648   0.976  C1    0QE  25  
2YS  CL1  CL1  CL  0  0  N  Y  N  3.963  -36.442  -5.483  -2.290  -4.366   0.671  CL1   0QE  26  
2YS  H37  H37  H   0  1  N  N  N  8.707  -41.957  -1.047   5.451   2.475  -0.121  H     DVA  27  
2YS  H38  H38  H   0  1  N  N  N  8.905  -43.575  -0.969   4.444   3.215   0.977  H2    DVA  28  
2YS  H29  H29  H   0  1  N  N  N  6.720  -43.132  -0.558   4.026   1.154   2.096  HA    DVA  29  
2YS  H30  H30  H   0  1  N  N  N  6.860  -45.154  -1.670   4.934  -0.933   1.059  HB    DVA  30  
2YS  H31  H31  H   0  1  N  N  N  8.207  -44.425  -3.642   6.619   1.004  -0.590  HG11  DVA  31  
2YS  H32  H32  H   0  1  N  N  N  6.798  -45.438  -4.104   6.706  -0.774  -0.624  HG12  DVA  32  
2YS  H33  H33  H   0  1  N  N  N  6.739  -43.658  -4.338   5.252   0.058  -1.226  HG13  DVA  33  
2YS  H34  H34  H   0  1  N  N  N  4.547  -44.245  -1.367   6.104   0.139   2.965  HG21  DVA  34  
2YS  H35  H35  H   0  1  N  N  N  4.620  -43.554  -3.024   7.264  -0.628   1.853  HG22  DVA  35  
2YS  H36  H36  H   0  1  N  N  N  4.679  -45.334  -2.789   7.041   1.138   1.828  HG23  DVA  36  
2YS  H28  H28  H   0  1  N  N  N  7.591  -41.359  -3.566   2.282  -0.364   1.238  H     LEU  37  
2YS  H4   H4   H   0  1  N  N  N  6.357  -38.971  -2.859   0.947   1.009  -0.976  HA    LEU  38  
2YS  H1   H1   H   0  1  N  N  N  6.250  -39.541  -5.708   2.278  -0.788  -2.080  HB2   LEU  39  
2YS  H2   H2   H   0  1  N  N  N  7.733  -40.228  -4.964   1.488  -1.994  -1.036  HB3   LEU  40  
2YS  H20  H20  H   0  1  N  N  N  6.994  -37.413  -5.553  -0.737  -1.230  -1.938  HG    LEU  41  
2YS  H14  H14  H   0  1  N  N  N  9.460  -37.402  -5.898   1.011   0.308  -3.911  HD11  LEU  42  
2YS  H15  H15  H   0  1  N  N  N  9.540  -39.070  -5.235  -0.764   0.181  -3.950  HD12  LEU  43  
2YS  H16  H16  H   0  1  N  N  N  8.651  -38.753  -6.763   0.037   1.049  -2.619  HD13  LEU  44  
2YS  H17  H17  H   0  1  N  N  N  7.183  -37.199  -3.067   0.431  -3.202  -2.883  HD21  LEU  45  
2YS  H18  H18  H   0  1  N  N  N  8.756  -38.065  -3.126  -0.463  -2.323  -4.147  HD22  LEU  46  
2YS  H19  H19  H   0  1  N  N  N  8.583  -36.461  -3.916   1.303  -2.142  -4.017  HD23  LEU  47  
2YS  H3   H3   H   0  1  N  N  N  1.595  -36.922  -3.770  -3.204  -1.939  -0.528  H3    LYK  48  
2YS  H5   H5   H   0  1  N  N  N  0.286  -41.333  -0.878  -4.591   2.877  -1.069  H5    LYK  49  
2YS  H6   H6   H   0  1  N  N  N  1.162  -41.632  -2.418  -5.323   2.784   0.551  H6    LYK  50  
2YS  H7   H7   H   0  1  N  N  N  2.113  -39.863  -4.050  -2.297  -0.062   1.702  H7    LYK  51  
2YS  H8   H8   H   0  1  N  N  N  1.503  -37.998  -1.741  -3.843   0.502  -0.867  H8    LYK  52  
2YS  H9   H9   H   0  1  N  N  N  0.449  -39.241  -2.497  -4.575   0.409   0.752  H9    LYK  53  
2YS  H10  H10  H   0  1  N  N  N  3.065  -40.178  -1.371  -2.373   2.344  -0.097  H10   LYK  54  
2YS  H11  H11  H   0  1  N  N  N  1.816  -39.645  -0.195  -3.105   2.251   1.523  H11   LYK  55  
2YS  H12  H12  H   0  1  N  N  N  2.898  -42.801  -1.365  -3.853   4.626   1.321  H12   LYK  56  
2YS  H13  H13  H   0  1  N  N  N  2.632  -41.982   0.212  -3.121   4.719  -0.299  H13   LYK  57  
2YS  H21  H21  H   0  1  N  N  N  4.205  -38.276  -2.636  -1.444   0.326  -1.064  H21   LYK  58  
2YS  H22  H22  H   0  1  N  N  N  1.934  -44.252   0.250  -5.986   5.118   0.266  H22   LYK  59  
2YS  H23  H23  H   0  1  N  N  N  0.646  -43.270   0.453  -4.886   6.331  -0.026  H23   LYK  60  
2YS  H27  H27  H   0  1  N  N  N  0.012  -38.503  -4.490  -4.886  -1.414   1.085  H27   LYK  61  
2YS  H25  H25  H   0  1  N  N  N  3.434  -38.301  -5.635  -0.927  -2.409   0.422  H     0QE  62  
2YS  H26  H26  H   0  1  N  N  N  2.313  -37.061  -6.292  -1.658  -2.502   2.042  HA    0QE  63  
#   #
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
2YS  C3   C2   SING  N  N   1  
2YS  C15  C14  SING  N  N   2  
2YS  O16  C14  SING  N  N   3  
2YS  C2   C4   SING  N  N   4  
2YS  C2   C1   SING  N  N   5  
2YS  C4   C5   SING  N  N   6  
2YS  O17  C6   DOUB  N  N   7  
2YS  C14  C8   SING  N  N   8  
2YS  C6   C5   SING  N  N   9  
2YS  C6   N7   SING  N  N  10  
2YS  C22  C21  SING  N  N  11  
2YS  C5   N18  SING  N  N  12  
2YS  C8   N7   SING  N  N  13  
2YS  C8   C9   SING  N  N  14  
2YS  N18  C19  SING  N  N  15  
2YS  C23  C21  SING  N  N  16  
2YS  C21  C20  SING  N  N  17  
2YS  C9   C10  SING  N  N  18  
2YS  C19  C20  SING  N  N  19  
2YS  C19  O25  DOUB  N  N  20  
2YS  C20  N24  SING  N  N  21  
2YS  C11  C10  SING  N  N  22  
2YS  C11  C12  SING  N  N  23  
2YS  C12  N13  SING  N  N  24  
2YS  C15  CL1  SING  N  N  25  
2YS  C4   H1   SING  N  N  26  
2YS  C4   H2   SING  N  N  27  
2YS  C14  H3   SING  N  N  28  
2YS  C5   H4   SING  N  N  29  
2YS  C11  H5   SING  N  N  30  
2YS  C11  H6   SING  N  N  31  
2YS  C8   H7   SING  N  N  32  
2YS  C9   H8   SING  N  N  33  
2YS  C9   H9   SING  N  N  34  
2YS  C10  H10  SING  N  N  35  
2YS  C10  H11  SING  N  N  36  
2YS  C12  H12  SING  N  N  37  
2YS  C12  H13  SING  N  N  38  
2YS  C3   H14  SING  N  N  39  
2YS  C3   H15  SING  N  N  40  
2YS  C3   H16  SING  N  N  41  
2YS  C1   H17  SING  N  N  42  
2YS  C1   H18  SING  N  N  43  
2YS  C1   H19  SING  N  N  44  
2YS  C2   H20  SING  N  N  45  
2YS  N7   H21  SING  N  N  46  
2YS  N13  H22  SING  N  N  47  
2YS  N13  H23  SING  N  N  48  
2YS  C15  H25  SING  N  N  49  
2YS  C15  H26  SING  N  N  50  
2YS  O16  H27  SING  N  N  51  
2YS  N18  H28  SING  N  N  52  
2YS  C20  H29  SING  N  N  53  
2YS  C21  H30  SING  N  N  54  
2YS  C22  H31  SING  N  N  55  
2YS  C22  H32  SING  N  N  56  
2YS  C22  H33  SING  N  N  57  
2YS  C23  H34  SING  N  N  58  
2YS  C23  H35  SING  N  N  59  
2YS  C23  H36  SING  N  N  60  
2YS  N24  H37  SING  N  N  61  
2YS  N24  H38  SING  N  N  62  
#   #
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
2YS  SMILES            ACDLabs               12.01  "O=C(NC(CCCCN)C(O)CCl)C(NC(=O)C(N)C(C)C)CC(C)C"  
2YS  InChI             InChI                 1.03   "InChI=1S/C18H37ClN4O3/c1-11(2)9-14(23-18(26)16(21)12(3)4)17(25)22-13(15(24)10-19)7-5-6-8-20/h11-16,24H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,26)/t13-,14-,15+,16+/m0/s1"  
2YS  InChIKey          InChI                 1.03   NJRUTHUXGPMPJA-CAOSSQGBSA-N  
2YS  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)[C@H](O)CCl"  
2YS  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)[CH](N)C(C)C)C(=O)N[CH](CCCCN)[CH](O)CCl"  
2YS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)[C@@H](CCl)O)NC(=O)[C@@H](C(C)C)N"  
2YS  SMILES            "OpenEye OEToolkits"  1.7.6  "CC(C)CC(C(=O)NC(CCCCN)C(CCl)O)NC(=O)C(C(C)C)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
2YS  "SYSTEMATIC NAME"  ACDLabs               12.01  "D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leucinamide"  
2YS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2S)-N-[(2S,3S)-7-azanyl-1-chloranyl-2-oxidanyl-heptan-3-yl]-2-[[(2R)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2YS  "Create component"  2014-04-29  RCSB  
2YS  "Initial release"   2014-09-03  RCSB  
2YS  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     2YS
_pdbx_chem_comp_synonyms.name        D-VAL-LEU-LYS-chloromethylketone
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
