data_YMG
# 
_chem_comp.id                                    YMG 
_chem_comp.name                                  "(1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)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 H39 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                     2021-03-12 
_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                        505.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YMG 
_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        7LZX 
_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 
YMG C11 C1  C 0 1 N N S N N N 9.097  19.892 27.414 -3.038 -0.163 0.219  C11 YMG 1  
YMG C12 C2  C 0 1 N N N N N N 7.999  19.884 26.319 -3.883 0.860  -0.544 C12 YMG 2  
YMG C13 C3  C 0 1 N N S N N N 7.742  21.175 25.695 -3.113 2.178  -0.652 C13 YMG 3  
YMG C14 C4  C 0 1 N N N N N N 6.694  21.021 24.501 -3.954 3.226  -1.347 C14 YMG 4  
YMG C16 C5  C 0 1 N N N N N N 6.028  22.708 26.032 -3.004 4.285  0.488  C16 YMG 5  
YMG C02 C6  C 0 1 N N N N N N 11.283 24.037 25.681 2.932  -0.187 0.036  C02 YMG 6  
YMG C04 C7  C 0 1 N N S N N N 12.270 22.069 26.914 0.652  -0.822 -0.544 C04 YMG 7  
YMG C05 C8  C 0 1 N N N N N N 13.382 21.810 27.921 0.749  -2.174 -1.254 C05 YMG 8  
YMG C06 C9  C 0 1 N N N N N N 14.731 22.282 27.398 -0.333 -2.262 -2.332 C06 YMG 9  
YMG C07 C10 C 0 1 N N N N N N 15.119 21.518 26.139 -0.063 -1.214 -3.413 C07 YMG 10 
YMG C08 C11 C 0 1 N N N N N N 15.807 22.162 28.472 -0.315 -3.658 -2.959 C08 YMG 11 
YMG C09 C12 C 0 1 N N N N N N 10.955 21.576 27.492 -0.668 -0.727 0.177  C09 YMG 12 
YMG C17 C13 C 0 1 N N N N N N 7.046  22.064 26.696 -2.855 2.770  0.753  C17 YMG 13 
YMG C19 C14 C 0 1 N N S N N N 9.340  18.526 28.051 -3.812 -1.478 0.335  C19 YMG 14 
YMG C23 C15 C 0 1 N N N N N N 10.287 25.925 24.698 5.215  0.399  0.411  C23 YMG 15 
YMG C24 C16 C 0 1 N N N N N N 8.882  26.064 25.279 5.980  1.023  1.580  C24 YMG 16 
YMG C25 C17 C 0 1 N N N N N N 7.946  26.801 24.329 7.293  1.618  1.069  C25 YMG 17 
YMG C26 C18 C 0 1 N N N N N N 8.505  28.154 23.899 8.142  0.514  0.436  C26 YMG 18 
YMG C27 C19 C 0 1 N N N N N N 7.593  28.721 22.822 9.456  1.109  -0.074 C27 YMG 19 
YMG C28 C20 C 0 1 N N N N N N 8.494  29.123 25.082 8.442  -0.562 1.482  C28 YMG 20 
YMG C29 C21 C 0 1 N N N N N N 9.918  28.042 23.338 7.377  -0.111 -0.732 C29 YMG 21 
YMG C30 C22 C 0 1 N N N N N N 10.855 27.276 24.266 6.063  -0.706 -0.222 C30 YMG 22 
YMG N03 N1  N 0 1 N N N N N N 12.187 23.487 26.660 1.746  -0.698 0.422  N03 YMG 23 
YMG N10 N2  N 0 1 N N N N N N 10.350 20.411 26.899 -1.784 -0.396 -0.502 N10 YMG 24 
YMG N15 N3  N 0 1 N N N N N N 5.713  21.909 24.709 -3.878 4.393  -0.685 N15 YMG 25 
YMG O01 O1  O 0 1 N N N N N N 10.695 23.348 24.925 3.066  0.254  -1.088 O01 YMG 26 
YMG O18 O2  O 0 1 N N N N N N 6.767  20.284 23.597 -4.601 3.040  -2.356 O18 YMG 27 
YMG O20 O3  O 0 1 N N N N N N 8.147  17.970 28.536 -2.978 -2.469 0.940  O20 YMG 28 
YMG O21 O4  O 0 1 N N N N N N 10.427 22.145 28.383 -0.726 -0.948 1.368  O21 YMG 29 
YMG O22 O5  O 0 1 N N N N N N 11.136 25.420 25.670 3.968  -0.166 0.895  O22 YMG 30 
YMG H1  H1  H 0 1 N N N N N N 8.749  20.565 28.211 -2.819 0.219  1.216  H1  YMG 31 
YMG H2  H2  H 0 1 N N N N N N 7.062  19.534 26.778 -4.097 0.481  -1.543 H2  YMG 32 
YMG H3  H3  H 0 1 N N N N N N 8.307  19.180 25.532 -4.819 1.028  -0.011 H3  YMG 33 
YMG H4  H4  H 0 1 N N N N N N 8.666  21.643 25.324 -2.173 2.027  -1.181 H4  YMG 34 
YMG H5  H5  H 0 1 N N N N N N 6.338  23.733 25.782 -3.463 4.774  1.347  H5  YMG 35 
YMG H6  H6  H 0 1 N N N N N N 5.132  22.741 26.669 -2.030 4.728  0.278  H6  YMG 36 
YMG H7  H7  H 0 1 N N N N N N 12.487 21.524 25.983 0.723  -0.020 -1.278 H7  YMG 37 
YMG H8  H8  H 0 1 N N N N N N 13.152 22.347 28.853 1.731  -2.271 -1.717 H8  YMG 38 
YMG H9  H9  H 0 1 N N N N N N 13.436 20.730 28.124 0.607  -2.976 -0.530 H9  YMG 39 
YMG H10 H10 H 0 1 N N N N N N 14.637 23.345 27.132 -1.309 -2.078 -1.883 H10 YMG 40 
YMG H11 H11 H 0 1 N N N N N N 16.095 21.875 25.779 0.880  -1.440 -3.911 H11 YMG 41 
YMG H12 H12 H 0 1 N N N N N N 15.183 20.444 26.367 -0.872 -1.229 -4.144 H12 YMG 42 
YMG H13 H13 H 0 1 N N N N N N 14.359 21.683 25.361 -0.005 -0.227 -2.956 H13 YMG 43 
YMG H14 H14 H 0 1 N N N N N N 15.498 22.723 29.366 -0.508 -4.405 -2.189 H14 YMG 44 
YMG H15 H15 H 0 1 N N N N N N 15.947 21.103 28.734 -1.087 -3.721 -3.727 H15 YMG 45 
YMG H16 H16 H 0 1 N N N N N N 16.753 22.573 28.090 0.660  -3.842 -3.408 H16 YMG 46 
YMG H17 H17 H 0 1 N N N N N N 6.636  21.458 27.517 -3.603 2.424  1.466  H17 YMG 47 
YMG H18 H18 H 0 1 N N N N N N 7.755  22.800 27.103 -1.849 2.531  1.098  H18 YMG 48 
YMG H19 H19 H 0 1 N N N N N N 10.017 18.688 28.902 -4.111 -1.812 -0.658 H19 YMG 49 
YMG S1  S1  S 0 1 N Y N N N N 9.728  17.873 27.297 -5.288 -1.223 1.358  S1  YMG 50 
YMG H21 H21 H 0 1 N N N N N N 10.248 25.258 23.824 5.001  1.165  -0.334 H21 YMG 51 
YMG H22 H22 H 0 1 N N N N N N 8.942  26.623 26.225 5.375  1.810  2.031  H22 YMG 52 
YMG H23 H23 H 0 1 N N N N N N 8.476  25.060 25.471 6.193  0.257  2.325  H23 YMG 53 
YMG H24 H24 H 0 1 N N N N N N 6.983  26.961 24.835 7.080  2.385  0.324  H24 YMG 54 
YMG H25 H25 H 0 1 N N N N N N 7.791  26.181 23.433 7.839  2.063  1.902  H25 YMG 55 
YMG H26 H26 H 0 1 N N N N N N 6.569  28.807 23.215 10.001 1.554  0.759  H26 YMG 56 
YMG H27 H27 H 0 1 N N N N N N 7.955  29.716 22.522 10.060 0.322  -0.525 H27 YMG 57 
YMG H28 H28 H 0 1 N N N N N N 7.596  28.051 21.950 9.242  1.875  -0.819 H28 YMG 58 
YMG H29 H29 H 0 1 N N N N N N 9.147  28.737 25.879 7.506  -0.986 1.846  H29 YMG 59 
YMG H30 H30 H 0 1 N N N N N N 8.859  30.107 24.753 9.046  -1.349 1.031  H30 YMG 60 
YMG H31 H31 H 0 1 N N N N N N 7.468  29.222 25.465 8.987  -0.117 2.315  H31 YMG 61 
YMG H32 H32 H 0 1 N N N N N N 9.873  27.519 22.371 7.163  0.656  -1.477 H32 YMG 62 
YMG H33 H33 H 0 1 N N N N N N 10.320 29.055 23.189 7.982  -0.897 -1.183 H33 YMG 63 
YMG H34 H34 H 0 1 N N N N N N 11.807 27.106 23.742 6.277  -1.472 0.523  H34 YMG 64 
YMG H35 H35 H 0 1 N N N N N N 11.035 27.885 25.164 5.518  -1.151 -1.055 H35 YMG 65 
YMG H36 H36 H 0 1 N N N N N N 12.775 24.107 27.179 1.617  -0.984 1.340  H36 YMG 66 
YMG H37 H37 H 0 1 N N N N N N 10.796 19.957 26.128 -1.758 -0.311 -1.468 H37 YMG 67 
YMG H38 H38 H 0 1 N N N N N N 4.914  22.043 24.123 -4.342 5.203  -0.949 H38 YMG 68 
YMG H39 H39 H 0 1 N N N N N N 8.328  17.123 28.926 -2.168 -2.657 0.446  H39 YMG 69 
YMG O1  O6  O 0 1 N Y N N N N ?      ?      ?      -6.038 -2.426 1.459  O1  YMG 70 
YMG O2  O7  O 0 1 N Y N N N N ?      ?      ?      -4.969 -0.459 2.513  O2  YMG 71 
YMG O3  O8  O 0 1 N Y N N N N ?      ?      ?      -6.169 -0.300 0.529  O3  YMG 72 
YMG H20 H20 H 0 1 N Y N N N N ?      ?      ?      -7.008 -0.071 0.953  H20 YMG 73 
# 
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 
YMG C27 C26 SING N N 1  
YMG C29 C26 SING N N 2  
YMG C29 C30 SING N N 3  
YMG O18 C14 DOUB N N 4  
YMG C26 C25 SING N N 5  
YMG C26 C28 SING N N 6  
YMG C30 C23 SING N N 7  
YMG C25 C24 SING N N 8  
YMG C14 N15 SING N N 9  
YMG C14 C13 SING N N 10 
YMG C23 C24 SING N N 11 
YMG C23 O22 SING N N 12 
YMG N15 C16 SING N N 13 
YMG O01 C02 DOUB N N 14 
YMG O22 C02 SING N N 15 
YMG C02 N03 SING N N 16 
YMG C13 C12 SING N N 17 
YMG C13 C17 SING N N 18 
YMG C16 C17 SING N N 19 
YMG C07 C06 SING N N 20 
YMG C12 C11 SING N N 21 
YMG N03 C04 SING N N 22 
YMG N10 C11 SING N N 23 
YMG N10 C09 SING N N 24 
YMG C04 C09 SING N N 25 
YMG C04 C05 SING N N 26 
YMG C06 C05 SING N N 27 
YMG C06 C08 SING N N 28 
YMG C11 C19 SING N N 29 
YMG C09 O21 DOUB N N 30 
YMG C19 O20 SING N N 31 
YMG C11 H1  SING N N 32 
YMG C12 H2  SING N N 33 
YMG C12 H3  SING N N 34 
YMG C13 H4  SING N N 35 
YMG C16 H5  SING N N 36 
YMG C16 H6  SING N N 37 
YMG C04 H7  SING N N 38 
YMG C05 H8  SING N N 39 
YMG C05 H9  SING N N 40 
YMG C06 H10 SING N N 41 
YMG C07 H11 SING N N 42 
YMG C07 H12 SING N N 43 
YMG C07 H13 SING N N 44 
YMG C08 H14 SING N N 45 
YMG C08 H15 SING N N 46 
YMG C08 H16 SING N N 47 
YMG C17 H17 SING N N 48 
YMG C17 H18 SING N N 49 
YMG C19 H19 SING N N 50 
YMG C19 S1  SING N N 51 
YMG C23 H21 SING N N 52 
YMG C24 H22 SING N N 53 
YMG C24 H23 SING N N 54 
YMG C25 H24 SING N N 55 
YMG C25 H25 SING N N 56 
YMG C27 H26 SING N N 57 
YMG C27 H27 SING N N 58 
YMG C27 H28 SING N N 59 
YMG C28 H29 SING N N 60 
YMG C28 H30 SING N N 61 
YMG C28 H31 SING N N 62 
YMG C29 H32 SING N N 63 
YMG C29 H33 SING N N 64 
YMG C30 H34 SING N N 65 
YMG C30 H35 SING N N 66 
YMG N03 H36 SING N N 67 
YMG N10 H37 SING N N 68 
YMG N15 H38 SING N N 69 
YMG O20 H39 SING N N 70 
YMG S1  O1  DOUB N N 71 
YMG S1  O2  DOUB N N 72 
YMG S1  O3  SING N N 73 
YMG O3  H20 SING N N 74 
# 
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 
YMG SMILES           ACDLabs              12.01 "CC(C)CC(NC(=O)OC1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O"                                                                                                                                                    
YMG InChI            InChI                1.03  "InChI=1S/C22H39N3O8S/c1-13(2)11-16(25-21(29)33-15-5-8-22(3,4)9-6-15)19(27)24-17(20(28)34(30,31)32)12-14-7-10-23-18(14)26/h13-17,20,28H,5-12H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1" 
YMG InChIKey         InChI                1.03  LGCFVMZACNBZBJ-VERUCKTNSA-N                                                                                                                                                                                          
YMG SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O"                                                                                                                               
YMG SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O"                                                                                                                                      
YMG 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)OC2CCC(CC2)(C)C"                                                                                                                                     
YMG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)(C)C"                                                                                                                                                    
# 
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 
YMG "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-2-[(N-{[(4,4-dimethylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                    
YMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-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 
YMG "Create component" 2021-03-12 RCSB 
YMG "Initial release"  2021-03-24 RCSB 
YMG "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            YMG 
_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               C19 
_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      ? 
# 
