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 ? ##