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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 N N N 7.040 -43.012 -1.604 4.420  1.159  1.080  CA   DVA 2  
2YS C21 C21 C  0 1 N N N 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 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 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 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 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 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 N N N 6.167 -39.773 -3.588 1.106  0.052  -0.479 CA   LEU 9  
2YS C6  C6  C  0 1 N N N 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 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 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 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 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 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 N N N 1.847 -37.784 -4.406 -2.969 -1.730 0.516  C14  LYK 16 
2YS C11 C11 C  0 1 N N N 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 N N N 2.343 -38.937 -3.502 -2.533 -0.271 0.658  C8   LYK 18 
2YS C9  C9  C  0 1 N N N 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 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 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 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 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 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 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 N N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
2YS "Modify PCM"       2024-09-27 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         ? 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 2YS HIS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C15 NE2 ? ? 
2 2YS SER None "Covalent chemical modification" "Amino-acid side chain" "Any position" C14 OG  ? ? 
# 
