data_YCK
# 
_chem_comp.id                                    YCK 
_chem_comp.name                                  "N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H35 N4 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-24 
_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                        454.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YCK 
_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        8FX6 
_chem_comp.pdbx_subcomponent_list                ? 
_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 
YCK O01  O1  O 0 1 N N N N N N 23.971 97.627  -35.918 -1.928  -1.238 1.142  O01  YCK 1  
YCK C02  C1  C 0 1 N N N N N N 24.262 96.971  -34.991 -1.814  -0.078 0.806  C02  YCK 2  
YCK N03  N1  N 0 1 N N N N N N 24.462 95.541  -35.143 -2.910  0.646  0.502  N03  YCK 3  
YCK C04  C2  C 0 1 N N N N N N 24.298 94.921  -36.434 -4.238  0.032  0.579  C04  YCK 4  
YCK C05  C3  C 0 1 N N N N N N 25.554 95.119  -37.320 -5.299  1.062  0.187  C05  YCK 5  
YCK N06  N2  N 0 1 N N N N N N 25.263 94.496  -38.593 -6.627  0.448  0.264  N06  YCK 6  
YCK C07  C4  C 0 1 N N N N N N 25.244 93.029  -38.699 -7.723  1.172  -0.040 C07  YCK 7  
YCK C08  C5  C 0 1 N N S N N N 24.908 92.396  -40.044 -9.089  0.540  0.039  C08  YCK 8  
YCK N09  N3  N 0 1 N N N N N N 24.962 90.974  -39.918 -10.110 1.592  0.140  N09  YCK 9  
YCK C10  C6  C 0 1 N N N N N N 23.500 92.873  -40.379 -9.339  -0.294 -1.219 C10  YCK 10 
YCK C11  C7  C 0 1 N N N N N N 22.755 91.964  -41.376 -10.658 -1.055 -1.073 C11  YCK 11 
YCK C12  C8  C 0 1 N N N N N N 21.300 92.531  -41.626 -10.970 -1.789 -2.378 C12  YCK 12 
YCK C13  C9  C 0 1 N N N N N N 23.545 91.855  -42.700 -10.537 -2.069 0.067  C13  YCK 13 
YCK O14  O2  O 0 1 N N N N N N 25.465 92.348  -37.768 -7.610  2.332  -0.376 O14  YCK 14 
YCK C15  C10 C 0 1 N N N N N N 24.433 97.591  -33.601 -0.449  0.555  0.733  C15  YCK 15 
YCK C16  C11 C 0 1 N N N N N N 24.589 99.134  -33.598 0.612   -0.473 1.130  C16  YCK 16 
YCK N17  N4  N 0 1 N N N N N N 24.331 99.574  -32.246 1.939   0.143  1.059  N17  YCK 17 
YCK C18  C12 C 0 1 N N N N N N 25.398 99.525  -31.233 3.035   -0.580 1.368  C18  YCK 18 
YCK C19  C13 C 0 1 N N R N N N 25.096 99.980  -29.793 4.387   0.083  1.410  C19  YCK 19 
YCK O20  O3  O 0 1 N N N N N N 23.771 100.020 -29.648 4.230   1.496  1.265  O20  YCK 20 
YCK C21  C14 C 0 1 N N N N N N 25.721 101.418 -29.534 5.254   -0.453 0.268  C21  YCK 21 
YCK C22  C15 C 0 1 N N N N N N 25.071 102.059 -28.263 6.616   0.242  0.292  C22  YCK 22 
YCK O23  O4  O 0 1 N N N N N N 25.765 103.260 -27.975 7.425   -0.259 -0.774 O23  YCK 23 
YCK P24  P1  P 0 1 N N N N N N 25.263 104.159 -26.733 8.927   0.251  -1.050 P24  YCK 24 
YCK O25  O5  O 0 1 N N N N N N 23.788 103.982 -26.489 8.927   1.723  -1.202 O25  YCK 25 
YCK O26  O6  O 0 1 N N N N N N 25.632 105.604 -26.962 9.870   -0.161 0.189  O26  YCK 26 
YCK C28  C16 C 0 1 N N N N N N 27.217 101.278 -29.303 5.447   -1.961 0.440  C28  YCK 27 
YCK C29  C17 C 0 1 N N N N N N 25.477 102.337 -30.801 4.563   -0.177 -1.069 C29  YCK 28 
YCK O30  O7  O 0 1 N N N N N N 26.481 99.144  -31.517 2.932   -1.763 1.612  O30  YCK 29 
YCK H031 H1  H 0 0 N N N N N N 24.714 94.985  -34.351 -2.819  1.573  0.233  H031 YCK 30 
YCK H041 H2  H 0 0 N N N N N N 23.430 95.370  -36.939 -4.286  -0.817 -0.103 H041 YCK 31 
YCK H042 H3  H 0 0 N N N N N N 24.125 93.844  -36.294 -4.422  -0.310 1.597  H042 YCK 32 
YCK H051 H4  H 0 0 N N N N N N 26.427 94.640  -36.853 -5.252  1.911  0.870  H051 YCK 33 
YCK H052 H5  H 0 0 N N N N N N 25.755 96.191  -37.459 -5.115  1.404  -0.831 H052 YCK 34 
YCK H061 H6  H 0 0 N N N N N N 25.076 95.060  -39.397 -6.718  -0.480 0.533  H061 YCK 35 
YCK H081 H7  H 0 0 N N N N N N 25.613 92.753  -40.809 -9.142  -0.103 0.918  H081 YCK 36 
YCK H091 H8  H 0 0 N N N N N N 25.896 90.694  -39.699 -10.052 2.228  -0.641 H091 YCK 37 
YCK H2   H9  H 0 1 N N N N N N 24.346 90.681  -39.187 -11.034 1.193  0.214  H2   YCK 38 
YCK H101 H11 H 0 0 N N N N N N 23.570 93.881  -40.814 -9.393  0.364  -2.086 H101 YCK 39 
YCK H102 H12 H 0 0 N N N N N N 22.918 92.916  -39.447 -8.522  -1.004 -1.352 H102 YCK 40 
YCK H111 H13 H 0 0 N N N N N N 22.662 90.960  -40.937 -11.460 -0.352 -0.850 H111 YCK 41 
YCK H122 H14 H 0 0 N N N N N N 20.762 92.598  -40.669 -10.129 -2.429 -2.646 H122 YCK 42 
YCK H121 H15 H 0 0 N N N N N N 21.369 93.532  -42.078 -11.863 -2.400 -2.247 H121 YCK 43 
YCK H123 H16 H 0 0 N N N N N N 20.756 91.858  -42.306 -11.141 -1.062 -3.172 H123 YCK 44 
YCK H131 H17 H 0 0 N N N N N N 24.551 91.459  -42.496 -10.315 -1.546 0.997  H131 YCK 45 
YCK H132 H18 H 0 0 N N N N N N 23.017 91.178  -43.387 -11.477 -2.612 0.171  H132 YCK 46 
YCK H133 H19 H 0 0 N N N N N N 23.630 92.851  -43.159 -9.735  -2.773 -0.156 H133 YCK 47 
YCK H151 H20 H 0 0 N N N N N N 23.549 97.334  -32.999 -0.261  0.897  -0.285 H151 YCK 48 
YCK H152 H21 H 0 0 N N N N N N 25.330 97.154  -33.138 -0.405  1.404  1.415  H152 YCK 49 
YCK H161 H22 H 0 0 N N N N N N 25.610 99.413  -33.899 0.424   -0.815 2.148  H161 YCK 50 
YCK H162 H23 H 0 0 N N N N N N 23.865 99.590  -34.290 0.568   -1.322 0.448  H162 YCK 51 
YCK H171 H24 H 0 0 N N N N N N 23.424 99.913  -31.997 2.030   1.070  0.790  H171 YCK 52 
YCK H191 H25 H 0 0 N N N N N N 25.563 99.272  -29.093 4.869   -0.133 2.364  H191 YCK 53 
YCK H201 H26 H 0 0 N N N N N N 23.557 100.299 -28.765 3.808   1.762  0.437  H201 YCK 54 
YCK H222 H27 H 0 0 N N N N N N 24.010 102.278 -28.456 6.478   1.316  0.169  H222 YCK 55 
YCK H221 H28 H 0 0 N N N N N N 25.154 101.367 -27.412 7.108   0.045  1.245  H221 YCK 56 
YCK H4   H30 H 0 1 N N N N N N 24.851 106.143 -26.909 9.917   -1.113 0.347  H4   YCK 57 
YCK H281 H31 H 0 0 N N N N N N 27.395 100.641 -28.424 4.495   -2.470 0.289  H281 YCK 58 
YCK H283 H32 H 0 0 N N N N N N 27.683 100.820 -30.188 6.172   -2.320 -0.291 H283 YCK 59 
YCK H282 H33 H 0 0 N N N N N N 27.656 102.272 -29.130 5.813   -2.168 1.446  H282 YCK 60 
YCK H293 H34 H 0 0 N N N N N N 25.910 103.332 -30.622 4.425   0.897  -1.192 H293 YCK 61 
YCK H291 H35 H 0 0 N N N N N N 25.956 101.883 -31.681 5.181   -0.559 -1.882 H291 YCK 62 
YCK H292 H36 H 0 0 N N N N N N 24.396 102.434 -30.981 3.593   -0.673 -1.086 H292 YCK 63 
YCK O1   O8  O 0 1 N Y N N N N 26.255 102.915 -25.584 9.486   -0.428 -2.399 O1   YCK 64 
YCK H1   H37 H 0 1 N Y N N N N 25.643 102.407 -25.064 10.388  -0.165 -2.627 H1   YCK 65 
# 
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 
YCK C13 C11  SING N N 1  
YCK C12 C11  SING N N 2  
YCK C11 C10  SING N N 3  
YCK C10 C08  SING N N 4  
YCK C08 N09  SING N N 5  
YCK C08 C07  SING N N 6  
YCK C07 N06  SING N N 7  
YCK C07 O14  DOUB N N 8  
YCK N06 C05  SING N N 9  
YCK C05 C04  SING N N 10 
YCK C04 N03  SING N N 11 
YCK O01 C02  DOUB N N 12 
YCK N03 C02  SING N N 13 
YCK C02 C15  SING N N 14 
YCK C15 C16  SING N N 15 
YCK C16 N17  SING N N 16 
YCK N17 C18  SING N N 17 
YCK O30 C18  DOUB N N 18 
YCK C18 C19  SING N N 19 
YCK C29 C21  SING N N 20 
YCK C19 O20  SING N N 21 
YCK C19 C21  SING N N 22 
YCK C21 C28  SING N N 23 
YCK C21 C22  SING N N 24 
YCK C22 O23  SING N N 25 
YCK O23 P24  SING N N 26 
YCK O26 P24  SING N N 27 
YCK P24 O25  DOUB N N 28 
YCK N03 H031 SING N N 29 
YCK C04 H041 SING N N 30 
YCK C04 H042 SING N N 31 
YCK C05 H051 SING N N 32 
YCK C05 H052 SING N N 33 
YCK N06 H061 SING N N 34 
YCK C08 H081 SING N N 35 
YCK N09 H091 SING N N 36 
YCK N09 H2   SING N N 37 
YCK C10 H101 SING N N 38 
YCK C10 H102 SING N N 39 
YCK C11 H111 SING N N 40 
YCK C12 H122 SING N N 41 
YCK C12 H121 SING N N 42 
YCK C12 H123 SING N N 43 
YCK C13 H131 SING N N 44 
YCK C13 H132 SING N N 45 
YCK C13 H133 SING N N 46 
YCK C15 H151 SING N N 47 
YCK C15 H152 SING N N 48 
YCK C16 H161 SING N N 49 
YCK C16 H162 SING N N 50 
YCK N17 H171 SING N N 51 
YCK C19 H191 SING N N 52 
YCK O20 H201 SING N N 53 
YCK C22 H222 SING N N 54 
YCK C22 H221 SING N N 55 
YCK O26 H4   SING N N 56 
YCK C28 H281 SING N N 57 
YCK C28 H283 SING N N 58 
YCK C28 H282 SING N N 59 
YCK C29 H293 SING N N 60 
YCK C29 H291 SING N N 61 
YCK C29 H292 SING N N 62 
YCK P24 O1   SING N N 63 
YCK O1  H1   SING N N 64 
# 
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 
YCK SMILES           ACDLabs              12.01 "O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(N)CC(C)C"                                                                                                                                       
YCK InChI            InChI                1.06  "InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1" 
YCK InChIKey         InChI                1.06  OHVFVHYHCFDMRA-JSGCOSHPSA-N                                                                                                                                                                    
YCK SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O"                                                                                                                             
YCK SMILES           CACTVS               3.385 "CC(C)C[CH](N)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O"                                                                                                                               
YCK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N"                                                                                                                             
YCK SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)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 
YCK "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide"                                                                      
YCK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-4-methyl-pentanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YCK "Create component"         2023-01-24 RCSB 
YCK "Modify leaving atom flag" 2023-01-24 RCSB 
YCK "Initial release"          2023-06-21 RCSB 
YCK "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            YCK 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               P24 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
