data_Y51
# 
_chem_comp.id                                    Y51 
_chem_comp.name                                  "(1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H35 N3 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-02-03 
_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                        501.594 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y51 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7LKX 
_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 
Y51 C21 C1  C 0 1 N N S N N N 8.240  28.654 24.426 8.060  0.451  -0.906 C21 Y51 1  
Y51 C14 C2  C 0 1 N N R N N N 8.854  18.376 28.571 -3.731 1.185  -1.612 C14 Y51 2  
Y51 C13 C3  C 0 1 N N N N N N 6.418  21.836 27.257 -3.866 -3.120 -0.941 C13 Y51 3  
Y51 C12 C4  C 0 1 N N N N N N 5.441  22.631 26.408 -4.416 -4.447 -0.372 C12 Y51 4  
Y51 C16 C5  C 0 1 N N S N N N 8.880  26.390 24.988 6.173  -1.103 -0.843 C16 Y51 5  
Y51 C15 C6  C 0 1 N N N N N N 9.047  25.729 26.339 4.996  -0.966 0.125  C15 Y51 6  
Y51 C1  C7  C 0 1 N N N N N N 10.578 23.912 26.354 2.675  -0.410 0.098  C1  Y51 7  
Y51 C10 C8  C 0 1 N N S N N N 7.235  21.042 26.243 -4.046 -2.163 0.260  C10 Y51 8  
Y51 C11 C9  C 0 1 N N N N N N 6.342  21.002 25.017 -5.167 -2.783 1.064  C11 Y51 9  
Y51 C17 C10 C 0 1 N N S N N N 10.042 27.358 24.598 7.449  -1.596 -0.089 C17 Y51 10 
Y51 C18 C11 C 0 1 N N N N N N 9.353  28.162 23.493 8.573  -1.030 -1.032 C18 Y51 11 
Y51 C19 C12 C 0 1 N N N N N N 10.129 28.397 25.673 7.584  -0.624 1.090  C19 Y51 12 
Y51 C2  C13 C 0 1 N N S N N N 11.630 22.090 27.552 0.304  0.132  0.248  C2  Y51 13 
Y51 C20 C14 C 0 1 N N N N N N 9.069  29.176 25.561 7.937  0.555  0.619  C20 Y51 14 
Y51 C22 C15 C 0 1 N N N N N N 7.645  27.303 24.905 6.587  0.283  -1.396 C22 Y51 15 
Y51 C3  C16 C 0 1 N N N N N N 12.780 21.857 28.529 0.266  1.548  0.827  C3  Y51 16 
Y51 C4  C17 C 0 1 N N N N N N 14.153 22.314 28.038 1.404  1.716  1.836  C4  Y51 17 
Y51 C5  C18 C 0 1 N N N N N N 15.217 22.073 29.102 1.444  3.166  2.322  C5  Y51 18 
Y51 C6  C19 C 0 1 N N N N N N 14.530 21.621 26.740 1.172  0.785  3.027  C6  Y51 19 
Y51 C7  C20 C 0 1 N N N N N N 10.322 21.536 28.123 -0.887 -0.075 -0.652 C7  Y51 20 
Y51 C8  C21 C 0 1 N N S N N N 8.616  19.755 27.974 -3.293 -0.160 -1.030 C8  Y51 21 
Y51 C9  C22 C 0 1 N N N N N N 7.689  19.680 26.758 -4.442 -0.766 -0.223 C9  Y51 22 
Y51 N1  N1  N 0 1 N N N N N N 11.522 23.500 27.216 1.536  -0.047 -0.525 N1  Y51 23 
Y51 N2  N2  N 0 1 N N N N N N 9.889  20.381 27.609 -2.135 0.041  -0.155 N2  Y51 24 
Y51 N3  N3  N 0 1 N N N N N N 5.299  21.788 25.228 -5.356 -4.060 0.686  N3  Y51 25 
Y51 O1  O1  O 0 1 N N N N N N 9.918  23.172 25.664 2.680  -0.590 1.300  O1  Y51 26 
Y51 O2  O2  O 0 1 N N N N N N 6.566  20.366 23.968 -5.803 -2.212 1.926  O2  Y51 27 
Y51 O3  O3  O 0 1 N N N N N N 9.593  18.440 29.784 -2.701 1.696  -2.460 O3  Y51 28 
Y51 O4  O4  O 0 1 N N N N N N 9.713  22.153 28.994 -0.723 -0.344 -1.823 O4  Y51 29 
Y51 O5  O5  O 0 1 N N N N N N 10.405 25.238 26.457 3.807  -0.574 -0.612 O5  Y51 30 
Y51 H1  H1  H 0 1 N N N N N N 7.520  29.357 23.982 8.647  1.227  -1.397 H1  Y51 31 
Y51 S1  S1  S 0 1 N Y N N N N 9.369  17.759 27.865 -4.039 2.357  -0.262 S1  Y51 32 
Y51 H3  H3  H 0 1 N N N N N N 7.857  17.986 28.826 -4.645 1.050  -2.191 H3  Y51 33 
Y51 H4  H4  H 0 1 N N N N N N 5.882  21.161 27.940 -2.814 -3.216 -1.209 H4  Y51 34 
Y51 H6  H6  H 0 1 N N N N N N 5.852  23.617 26.146 -4.934 -5.005 -1.151 H6  Y51 35 
Y51 H7  H7  H 0 1 N N N N N N 4.478  22.760 26.924 -3.604 -5.044 0.043  H7  Y51 36 
Y51 H8  H8  H 0 1 N N N N N N 8.799  25.613 24.214 5.922  -1.784 -1.656 H8  Y51 37 
Y51 H9  H9  H 0 1 N N N N N N 8.849  26.461 27.135 4.819  -1.922 0.618  H9  Y51 38 
Y51 H10 H10 H 0 1 N N N N N N 8.342  24.890 26.429 5.227  -0.208 0.873  H10 Y51 39 
Y51 H11 H11 H 0 1 N N N N N N 8.132  21.628 25.994 -3.131 -2.116 0.851  H11 Y51 40 
Y51 H12 H12 H 0 1 N N N N N N 10.985 26.868 24.315 7.487  -2.658 0.153  H12 Y51 41 
Y51 H13 H13 H 0 1 N N N N N N 8.984  27.539 22.665 8.495  -1.413 -2.050 H13 Y51 42 
Y51 H14 H14 H 0 1 N N N N N N 9.976  28.974 23.091 9.572  -1.163 -0.618 H14 Y51 43 
Y51 H15 H15 H 0 1 N N N N N N 10.916 28.492 26.407 7.419  -0.866 2.130  H15 Y51 44 
Y51 H17 H17 H 0 1 N N N N N N 11.855 21.528 26.633 0.276  -0.594 1.060  H17 Y51 45 
Y51 H18 H18 H 0 1 N N N N N N 8.840  30.034 26.176 8.109  1.444  1.208  H18 Y51 46 
Y51 H20 H20 H 0 1 N N N N N N 7.165  27.409 25.889 5.953  1.066  -0.980 H20 Y51 47 
Y51 H21 H21 H 0 1 N N N N N N 6.914  26.914 24.181 6.542  0.289  -2.485 H21 Y51 48 
Y51 H22 H22 H 0 1 N N N N N N 12.553 22.400 29.458 0.384  2.273  0.022  H22 Y51 49 
Y51 H23 H23 H 0 1 N N N N N N 12.835 20.779 28.739 -0.689 1.710  1.327  H23 Y51 50 
Y51 H24 H24 H 0 1 N N N N N N 14.102 23.396 27.846 2.352  1.467  1.359  H24 Y51 51 
Y51 H25 H25 H 0 1 N N N N N N 14.927 22.582 30.033 0.496  3.416  2.799  H25 Y51 52 
Y51 H26 H26 H 0 1 N N N N N N 15.311 20.993 29.288 2.254  3.287  3.041  H26 Y51 53 
Y51 H27 H27 H 0 1 N N N N N N 16.181 22.470 28.752 1.609  3.830  1.474  H27 Y51 54 
Y51 H28 H28 H 0 1 N N N N N N 15.521 21.969 26.412 1.144  -0.248 2.681  H28 Y51 55 
Y51 H29 H29 H 0 1 N N N N N N 14.558 20.533 26.900 1.983  0.905  3.746  H29 Y51 56 
Y51 H30 H30 H 0 1 N N N N N N 13.784 21.859 25.968 0.224  1.034  3.504  H30 Y51 57 
Y51 H31 H31 H 0 1 N N N N N N 8.123  20.375 28.737 -3.022 -0.836 -1.841 H31 Y51 58 
Y51 H32 H32 H 0 1 N N N N N N 6.797  19.100 27.038 -5.330 -0.837 -0.852 H32 Y51 59 
Y51 H33 H33 H 0 1 N N N N N N 8.223  19.163 25.947 -4.657 -0.131 0.637  H33 Y51 60 
Y51 H34 H34 H 0 1 N N N N N N 12.149 24.162 27.626 1.533  0.097  -1.484 H34 Y51 61 
Y51 H35 H35 H 0 1 N N N N N N 10.467 19.918 26.937 -2.266 0.257  0.781  H35 Y51 62 
Y51 H36 H36 H 0 1 N N N N N N 4.493  21.802 24.636 -6.028 -4.649 1.064  H36 Y51 63 
Y51 H37 H37 H 0 1 N N N N N N 9.721  17.562 30.124 -1.857 1.841  -2.011 H37 Y51 64 
Y51 O6  O6  O 0 1 N Y N N N N ?      ?      ?      -5.185 1.969  0.484  O6  Y51 65 
Y51 O7  O7  O 0 1 N Y N N N N ?      ?      ?      -2.823 2.698  0.389  O7  Y51 66 
Y51 O8  O8  O 0 1 N Y N N N N ?      ?      ?      -4.464 3.640  -0.962 O8  Y51 67 
Y51 H2  H2  H 0 1 N N N N N N 7.066  22.508 27.839 -4.456 -2.788 -1.796 H2  Y51 68 
Y51 H5  H5  H 0 1 N Y N N N N ?      ?      ?      -4.665 4.369  -0.359 H5  Y51 69 
# 
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 
Y51 C18 C21 SING N N 1  
Y51 C18 C17 SING N N 2  
Y51 O2  C11 DOUB N N 3  
Y51 C21 C22 SING N N 4  
Y51 C21 C20 SING N N 5  
Y51 C17 C16 SING N N 6  
Y51 C17 C19 SING N N 7  
Y51 C22 C16 SING N N 8  
Y51 C16 C15 SING N N 9  
Y51 C11 N3  SING N N 10 
Y51 C11 C10 SING N N 11 
Y51 N3  C12 SING N N 12 
Y51 C20 C19 DOUB N N 13 
Y51 O1  C1  DOUB N N 14 
Y51 C10 C9  SING N N 15 
Y51 C10 C13 SING N N 16 
Y51 C15 O5  SING N N 17 
Y51 C1  O5  SING N N 18 
Y51 C1  N1  SING N N 19 
Y51 C12 C13 SING N N 20 
Y51 C6  C4  SING N N 21 
Y51 C9  C8  SING N N 22 
Y51 N1  C2  SING N N 23 
Y51 C2  C7  SING N N 24 
Y51 C2  C3  SING N N 25 
Y51 N2  C8  SING N N 26 
Y51 N2  C7  SING N N 27 
Y51 C8  C14 SING N N 28 
Y51 C4  C3  SING N N 29 
Y51 C4  C5  SING N N 30 
Y51 C7  O4  DOUB N N 31 
Y51 C14 O3  SING N N 32 
Y51 C21 H1  SING N N 33 
Y51 C14 S1  SING N N 34 
Y51 C14 H3  SING N N 35 
Y51 C13 H4  SING N N 36 
Y51 C12 H6  SING N N 37 
Y51 C12 H7  SING N N 38 
Y51 C16 H8  SING N N 39 
Y51 C15 H9  SING N N 40 
Y51 C15 H10 SING N N 41 
Y51 C10 H11 SING N N 42 
Y51 C17 H12 SING N N 43 
Y51 C18 H13 SING N N 44 
Y51 C18 H14 SING N N 45 
Y51 C19 H15 SING N N 46 
Y51 C2  H17 SING N N 47 
Y51 C20 H18 SING N N 48 
Y51 C22 H20 SING N N 49 
Y51 C22 H21 SING N N 50 
Y51 C3  H22 SING N N 51 
Y51 C3  H23 SING N N 52 
Y51 C4  H24 SING N N 53 
Y51 C5  H25 SING N N 54 
Y51 C5  H26 SING N N 55 
Y51 C5  H27 SING N N 56 
Y51 C6  H28 SING N N 57 
Y51 C6  H29 SING N N 58 
Y51 C6  H30 SING N N 59 
Y51 C8  H31 SING N N 60 
Y51 C9  H32 SING N N 61 
Y51 C9  H33 SING N N 62 
Y51 N1  H34 SING N N 63 
Y51 N2  H35 SING N N 64 
Y51 N3  H36 SING N N 65 
Y51 O3  H37 SING N N 66 
Y51 S1  O6  DOUB N N 67 
Y51 S1  O7  DOUB N N 68 
Y51 S1  O8  SING N N 69 
Y51 C13 H2  SING N N 70 
Y51 O8  H5  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 
Y51 InChI            InChI                1.03  "InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21+/m0/s1" 
Y51 InChIKey         InChI                1.03  WZJYVJHLXCYWFV-NFFJHMNLSA-N                                                                                                                                                                                                             
Y51 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                       
Y51 SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                 
Y51 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C[C@H]2C=C3"                                                                                                                                            
Y51 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CC2C=C3"                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           Y51 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-[[(2~{S})-2-[[(1~{S},2~{S},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y51 "Create component"   2021-02-03 RCSB 
Y51 "Other modification" 2021-02-08 RCSB 
Y51 "Modify name"        2021-02-09 RCSB 
Y51 "Initial release"    2021-02-17 RCSB 
Y51 "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            Y51 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C14 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
