data_2YT
#

_chem_comp.id                                   2YT
_chem_comp.name                                 "L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide"
_chem_comp.type                                 peptide-like
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H35 Cl N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        PHE-PHE-ARG-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                       503.037
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2YT
_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       4Q7Z
_chem_comp.pdbx_subcomponent_list               "PHE PHE AR7 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
2YT  N1   N1   N   0  1  N  N  N  -19.499   -6.714  -2.820   4.779   1.382  -0.560  N    PHE   1  
2YT  C2   C2   C   0  1  N  N  S  -18.463   -7.645  -2.375   3.820   0.518   0.141  CA   PHE   2  
2YT  C10  C10  C   0  1  N  N  N  -17.741   -6.989  -1.228   2.438   0.750  -0.412  C    PHE   3  
2YT  O34  O34  O   0  1  N  N  N  -18.418   -6.370  -0.386   2.191   1.772  -1.017  O    PHE   4  
2YT  C3   C3   C   0  1  N  N  N  -17.631   -7.917  -3.640   3.834   0.846   1.635  CB   PHE   5  
2YT  C4   C4   C   0  1  Y  N  N  -16.164   -8.301  -3.603   5.181   0.498   2.213  CG   PHE   6  
2YT  C5   C5   C   0  1  Y  N  N  -15.205   -7.372  -4.009   5.410  -0.768   2.720  CD1  PHE   7  
2YT  C9   C9   C   0  1  Y  N  N  -15.766   -9.580  -3.225   6.191   1.442   2.232  CD2  PHE   8  
2YT  C6   C6   C   0  1  Y  N  N  -13.857   -7.699  -4.005   6.646  -1.087   3.251  CE1  PHE   9  
2YT  C8   C8   C   0  1  Y  N  N  -14.416   -9.911  -3.225   7.427   1.122   2.763  CE2  PHE  10  
2YT  C7   C7   C   0  1  Y  N  N  -13.465   -8.973  -3.615   7.653  -0.141   3.274  CZ   PHE  11  
2YT  N11  N11  N   0  1  N  N  N  -16.414   -7.088  -1.144   1.476  -0.177  -0.233  N    PHE  12  
2YT  C12  C12  C   0  1  N  N  S  -15.649   -6.452  -0.063   0.132   0.049  -0.771  CA   PHE  13  
2YT  C20  C20  C   0  1  N  N  N  -15.806   -4.954  -0.107  -0.869  -0.745   0.029  C    PHE  14  
2YT  O33  O33  O   0  1  N  N  N  -15.812   -4.317  -1.146  -0.496  -1.433   0.956  O    PHE  15  
2YT  C13  C13  C   0  1  N  N  N  -14.169   -6.724  -0.267   0.086  -0.397  -2.233  CB   PHE  16  
2YT  C14  C14  C   0  1  Y  N  N  -13.676   -8.017   0.357   0.996   0.479  -3.055  CG   PHE  17  
2YT  C19  C19  C   0  1  Y  N  N  -12.733   -8.779  -0.338   0.507   1.638  -3.628  CD1  PHE  18  
2YT  C15  C15  C   0  1  Y  N  N  -14.080   -8.476   1.613   2.321   0.127  -3.230  CD2  PHE  19  
2YT  C18  C18  C   0  1  Y  N  N  -12.220   -9.956   0.194   1.342   2.442  -4.382  CE1  PHE  20  
2YT  C16  C16  C   0  1  Y  N  N  -13.582   -9.654   2.148   3.156   0.931  -3.984  CE2  PHE  21  
2YT  C17  C17  C   0  1  Y  N  N  -12.650  -10.401   1.437   2.666   2.087  -4.561  CZ   PHE  22  
2YT  N21  N21  N   0  1  N  N  N  -15.933   -4.313   1.087  -2.178  -0.692  -0.287  N21  AR7  23  
2YT  C22  C22  C   0  1  N  N  S  -16.085   -2.854   1.195  -3.151  -1.464   0.490  C22  AR7  24  
2YT  C23  C23  C   0  1  N  N  N  -17.383   -2.507   1.974  -4.527  -0.803   0.386  C23  AR7  25  
2YT  C24  C24  C   0  1  N  N  N  -18.628   -3.230   1.450  -4.482   0.575   1.049  C24  AR7  26  
2YT  C25  C25  C   0  1  N  N  N  -18.924   -2.922  -0.022  -5.858   1.236   0.945  C25  AR7  27  
2YT  N26  N26  N   0  1  N  N  N  -20.241   -3.499  -0.332  -5.815   2.555   1.579  N26  AR7  28  
2YT  C27  C27  C   0  1  N  N  N  -20.826   -3.349  -1.562  -6.943   3.341   1.609  C27  AR7  29  
2YT  N28  N28  N   0  1  N  N  N  -20.223   -2.554  -2.494  -8.051   2.911   1.072  N28  AR7  30  
2YT  N29  N29  N   0  1  N  N  N  -21.960   -3.950  -1.856  -6.903   4.579   2.204  N29  AR7  31  
2YT  C30  C30  C   0  1  N  N  S  -14.880   -2.243   1.941  -3.226  -2.890  -0.060  C30  AR7  32  
2YT  O31  O31  O   0  1  N  N  N  -14.923   -0.855   1.707  -4.175  -3.643   0.698  O31  AR7  33  
2YT  C32  C32  C   0  1  N  N  N  -13.602   -2.754   1.236  -1.850  -3.551   0.044  C1   0QE  34  
2YT  CL1  CL1  CL  0  0  N  Y  N  -12.896   -3.961   1.816  -1.903  -5.175  -0.737  CL1  0QE  35  
2YT  H9   H9   H   0  1  N  N  N  -20.092   -6.482  -2.049   4.543   2.356  -0.440  H    PHE  36  
2YT  H10  H10  H   0  1  N  N  N  -19.070   -5.882  -3.173   5.723   1.199  -0.252  H2   PHE  37  
2YT  H14  H14  H   0  1  N  N  N  -18.919   -8.586  -2.034   4.099  -0.526  -0.004  HA   PHE  38  
2YT  H12  H12  H   0  1  N  N  N  -17.688   -6.998  -4.242   3.643   1.910   1.775  HB2  PHE  39  
2YT  H13  H13  H   0  1  N  N  N  -18.144   -8.734  -4.169   3.061   0.269   2.141  HB3  PHE  40  
2YT  H1   H1   H   0  1  N  N  N  -15.516   -6.389  -4.330   4.622  -1.507   2.702  HD1  PHE  41  
2YT  H5   H5   H   0  1  N  N  N  -16.504  -10.313  -2.933   6.014   2.430   1.832  HD2  PHE  42  
2YT  H2   H2   H   0  1  N  N  N  -13.119   -6.969  -4.303   6.824  -2.076   3.647  HE1  PHE  43  
2YT  H4   H4   H   0  1  N  N  N  -14.104  -10.899  -2.921   8.215   1.860   2.777  HE2  PHE  44  
2YT  H3   H3   H   0  1  N  N  N  -12.418   -9.237  -3.614   8.619  -0.391   3.689  HZ   PHE  45  
2YT  H15  H15  H   0  1  N  N  N  -15.923   -7.612  -1.840   1.674  -0.994   0.251  H    PHE  46  
2YT  H6   H6   H   0  1  N  N  N  -15.969   -6.837   0.916  -0.112   1.110  -0.706  HA   PHE  47  
2YT  H7   H7   H   0  1  N  N  N  -13.973   -6.768  -1.349   0.415  -1.433  -2.308  HB2  PHE  48  
2YT  H8   H8   H   0  1  N  N  N  -13.602   -5.891   0.175  -0.935  -0.312  -2.607  HB3  PHE  49  
2YT  H20  H20  H   0  1  N  N  N  -12.396   -8.446  -1.309  -0.527   1.916  -3.488  HD1  PHE  50  
2YT  H16  H16  H   0  1  N  N  N  -14.796   -7.900   2.180   2.704  -0.776  -2.778  HD2  PHE  51  
2YT  H19  H19  H   0  1  N  N  N  -11.487  -10.524  -0.359   0.960   3.347  -4.830  HE1  PHE  52  
2YT  H17  H17  H   0  1  N  N  N  -13.918   -9.991   3.117   4.191   0.656  -4.121  HE2  PHE  53  
2YT  H18  H18  H   0  1  N  N  N  -12.263  -11.321   1.849   3.318   2.715  -5.150  HZ   PHE  54  
2YT  H21  H21  H   0  1  N  N  N  -15.923   -4.857   1.926  -2.476  -0.142  -1.028  H21  AR7  55  
2YT  H22  H22  H   0  1  N  N  N  -16.145   -2.409   0.191  -2.840  -1.494   1.535  H22  AR7  56  
2YT  H23  H23  H   0  1  N  N  N  -17.239   -2.783   3.029  -4.798  -0.693  -0.664  H23  AR7  57  
2YT  H24  H24  H   0  1  N  N  N  -17.554   -1.423   1.899  -5.267  -1.425   0.890  H24  AR7  58  
2YT  H25  H25  H   0  1  N  N  N  -19.494   -2.920   2.054  -4.210   0.465   2.099  H25  AR7  59  
2YT  H26  H26  H   0  1  N  N  N  -18.475   -4.314   1.557  -3.741   1.196   0.545  H26  AR7  60  
2YT  H27  H27  H   0  1  N  N  N  -18.154   -3.375  -0.664  -6.129   1.346  -0.105  H27  AR7  61  
2YT  H28  H28  H   0  1  N  N  N  -18.942   -1.834  -0.183  -6.598   0.614   1.448  H28  AR7  62  
2YT  H29  H29  H   0  1  N  N  N  -20.723   -4.016   0.375  -4.991   2.875   1.978  H29  AR7  63  
2YT  H30  H30  H   0  1  N  N  N  -19.375   -2.150  -2.150  -8.079   2.037   0.652  H30  AR7  64  
2YT  H31  H31  H   0  1  N  N  N  -22.410   -4.529  -1.176  -6.079   4.899   2.603  H31  AR7  65  
2YT  H32  H32  H   0  1  N  N  N  -22.371   -3.828  -2.759  -7.699   5.134   2.225  H32  AR7  66  
2YT  H33  H33  H   0  1  N  N  N  -14.887   -2.512   3.008  -3.537  -2.860  -1.104  H33  AR7  67  
2YT  H34  H34  H   0  1  N  N  N  -14.195   -0.436   2.150  -3.962  -3.711   1.639  H34  AR7  68  
2YT  H35  H35  H   0  1  N  N  N  -13.879   -3.005   0.201  -1.110  -2.929  -0.459  H    0QE  69  
2YT  H36  H36  H   0  1  N  N  N  -12.879   -1.925   1.231  -1.579  -3.661   1.094  HA   0QE  70  
#   #
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
2YT  C5   C6   DOUB  Y  N   1  
2YT  C5   C4   SING  Y  N   2  
2YT  C6   C7   SING  Y  N   3  
2YT  C3   C4   SING  N  N   4  
2YT  C3   C2   SING  N  N   5  
2YT  C7   C8   DOUB  Y  N   6  
2YT  C4   C9   DOUB  Y  N   7  
2YT  C8   C9   SING  Y  N   8  
2YT  N1   C2   SING  N  N   9  
2YT  N28  C27  DOUB  N  N  10  
2YT  C2   C10  SING  N  N  11  
2YT  N29  C27  SING  N  N  12  
2YT  C27  N26  SING  N  N  13  
2YT  C10  N11  SING  N  N  14  
2YT  C10  O34  DOUB  N  N  15  
2YT  O33  C20  DOUB  N  N  16  
2YT  N11  C12  SING  N  N  17  
2YT  C19  C18  DOUB  Y  N  18  
2YT  C19  C14  SING  Y  N  19  
2YT  N26  C25  SING  N  N  20  
2YT  C13  C12  SING  N  N  21  
2YT  C13  C14  SING  N  N  22  
2YT  C20  C12  SING  N  N  23  
2YT  C20  N21  SING  N  N  24  
2YT  C25  C24  SING  N  N  25  
2YT  C18  C17  SING  Y  N  26  
2YT  C14  C15  DOUB  Y  N  27  
2YT  N21  C22  SING  N  N  28  
2YT  C22  C30  SING  N  N  29  
2YT  C22  C23  SING  N  N  30  
2YT  C32  C30  SING  N  N  31  
2YT  C17  C16  DOUB  Y  N  32  
2YT  C24  C23  SING  N  N  33  
2YT  C15  C16  SING  Y  N  34  
2YT  O31  C30  SING  N  N  35  
2YT  C32  CL1  SING  N  N  36  
2YT  C5   H1   SING  N  N  37  
2YT  C6   H2   SING  N  N  38  
2YT  C7   H3   SING  N  N  39  
2YT  C8   H4   SING  N  N  40  
2YT  C9   H5   SING  N  N  41  
2YT  C12  H6   SING  N  N  42  
2YT  C13  H7   SING  N  N  43  
2YT  C13  H8   SING  N  N  44  
2YT  N1   H9   SING  N  N  45  
2YT  N1   H10  SING  N  N  46  
2YT  C3   H12  SING  N  N  47  
2YT  C3   H13  SING  N  N  48  
2YT  C2   H14  SING  N  N  49  
2YT  N11  H15  SING  N  N  50  
2YT  C15  H16  SING  N  N  51  
2YT  C16  H17  SING  N  N  52  
2YT  C17  H18  SING  N  N  53  
2YT  C18  H19  SING  N  N  54  
2YT  C19  H20  SING  N  N  55  
2YT  N21  H21  SING  N  N  56  
2YT  C22  H22  SING  N  N  57  
2YT  C23  H23  SING  N  N  58  
2YT  C23  H24  SING  N  N  59  
2YT  C24  H25  SING  N  N  60  
2YT  C24  H26  SING  N  N  61  
2YT  C25  H27  SING  N  N  62  
2YT  C25  H28  SING  N  N  63  
2YT  N26  H29  SING  N  N  64  
2YT  N28  H30  SING  N  N  65  
2YT  N29  H31  SING  N  N  66  
2YT  N29  H32  SING  N  N  67  
2YT  C30  H33  SING  N  N  68  
2YT  O31  H34  SING  N  N  69  
2YT  C32  H35  SING  N  N  70  
2YT  C32  H36  SING  N  N  71  
#   #
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
2YT  SMILES            ACDLabs               12.01  "ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N"  
2YT  InChI             InChI                 1.03   "InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20-,21-,22+/m0/s1"  
2YT  InChIKey          InChI                 1.03   ZKHBINZTIMXMQW-MYGLTJDJSA-N  
2YT  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl"  
2YT  SMILES            CACTVS                3.385  "N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)CCl"  
2YT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "[H]/N=C(/N)\NCCC[C@@H]([C@@H](CCl)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)N"  
2YT  SMILES            "OpenEye OEToolkits"  1.7.6  "c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(CCl)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
2YT  "SYSTEMATIC NAME"  ACDLabs               12.01  "L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide"  
2YT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2S)-2-azanyl-N-[(2S)-1-[[(2S,3S)-6-carbamimidamido-1-chloranyl-2-oxidanyl-hexan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-phenyl-propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2YT  "Create component"  2014-04-29  RCSB  
2YT  "Initial release"   2014-09-03  RCSB  
2YT  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     2YT
_pdbx_chem_comp_synonyms.name        PHE-PHE-ARG-chloromethylketone
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
