data_5OM
# 
_chem_comp.id                                    5OM 
_chem_comp.name                                  "(2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H19 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-29 
_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                        233.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5OM 
_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        5EFJ 
_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 
5OM O01 O01 O 0 1 N N N N N N -7.640  24.863 -5.830 -3.465 1.672  -0.094 O01 5OM 1  
5OM C02 C02 C 0 1 N N N N N N -8.277  25.880 -5.110 -3.468 0.248  0.024  C02 5OM 2  
5OM C03 C03 C 0 1 N N N N N N -7.412  27.148 -5.020 -2.178 -0.316 -0.576 C03 5OM 3  
5OM C04 C04 C 0 1 N N N N N N -6.112  26.929 -4.244 -0.974 0.255  0.175  C04 5OM 4  
5OM C05 C05 C 0 1 N N N N N N -5.270  28.234 -4.228 0.316  -0.309 -0.425 C05 5OM 5  
5OM C06 C06 C 0 1 N N N N N N -3.775  27.976 -3.862 1.520  0.263  0.326  C06 5OM 6  
5OM C07 C07 C 0 1 N N N N N N -3.033  29.332 -3.746 2.810  -0.301 -0.274 C07 5OM 7  
5OM CA  C08 C 0 1 N N S Y N N -1.570  29.158 -3.332 4.014  0.270  0.477  C08 5OM 8  
5OM N   N09 N 0 1 N N N Y Y N -1.102  30.449 -2.959 4.085  1.721  0.257  N09 5OM 9  
5OM C   C27 C 0 1 N N N Y N Y -0.840  28.439 -4.456 5.276  -0.378 -0.031 C27 5OM 10 
5OM O   O28 O 0 1 N N N Y N Y -0.676  27.234 -4.355 5.973  0.202  -0.830 O28 5OM 11 
5OM O02 O02 O 0 1 N N N N N N -8.619  25.438 -3.793 -3.550 -0.115 1.403  O02 5OM 12 
5OM C30 C30 C 0 1 N N S N N N -9.465  26.338 -5.973 -4.672 -0.323 -0.727 C30 5OM 13 
5OM C31 C31 C 0 1 N N N N N N -10.345 27.222 -5.286 -6.066 -0.025 -0.171 C31 5OM 14 
5OM O32 O32 O 0 1 N N N N N N -10.710 25.825 -5.494 -5.460 -1.314 -0.065 O32 5OM 15 
5OM OXT OXT O 0 1 N Y N Y N Y -0.352  29.080 -5.670 5.627  -1.598 0.405  OXT 5OM 16 
5OM H1  H1  H 0 1 N N N N N N -6.894  24.544 -5.336 -3.410 1.991  -1.006 H1  5OM 17 
5OM H20 H2  H 0 1 N N N N N N -7.161  27.475 -6.040 -2.180 -1.402 -0.486 H2  5OM 18 
5OM H3  H3  H 0 1 N N N N N N -7.993  27.934 -4.516 -2.115 -0.039 -1.628 H3  5OM 19 
5OM H4  H4  H 0 1 N N N N N N -6.351  26.638 -3.210 -0.971 1.342  0.085  H4  5OM 20 
5OM H5  H5  H 0 1 N N N N N N -5.532  26.128 -4.726 -1.037 -0.022 1.227  H5  5OM 21 
5OM H6  H6  H 0 1 N N N N N N -5.314  28.695 -5.226 0.313  -1.395 -0.335 H6  5OM 22 
5OM H7  H7  H 0 1 N N N N N N -5.701  28.923 -3.487 0.379  -0.032 -1.477 H7  5OM 23 
5OM H8  H8  H 0 1 N N N N N N -3.719  27.443 -2.901 1.523  1.349  0.236  H8  5OM 24 
5OM H9  H9  H 0 1 N N N N N N -3.305  27.366 -4.647 1.457  -0.014 1.378  H9  5OM 25 
5OM H10 H10 H 0 1 N N N N N N -3.067  29.839 -4.722 2.807  -1.388 -0.184 H10 5OM 26 
5OM H11 H11 H 0 1 N N N N N N -3.543  29.951 -2.993 2.873  -0.024 -1.326 H11 5OM 27 
5OM HA  H12 H 0 1 N N N Y N N -1.551  28.503 -2.449 3.906  0.069  1.543  H12 5OM 28 
5OM H   H13 H 0 1 N N N Y Y N -1.666  30.806 -2.214 4.834  2.132  0.794  H13 5OM 29 
5OM H2  H14 H 0 1 N Y N Y Y N -0.151  30.384 -2.655 4.185  1.933  -0.725 H14 5OM 30 
5OM H16 H16 H 0 1 N N N N N N -7.831  25.175 -3.332 -3.557 -1.069 1.559  H16 5OM 31 
5OM H17 H17 H 0 1 N N N N N N -9.297  26.455 -7.054 -4.562 -0.401 -1.809 H17 5OM 32 
5OM H18 H18 H 0 1 N N N N N N -10.090 27.581 -4.278 -6.133 0.581  0.732  H18 5OM 33 
5OM H19 H19 H 0 1 N N N N N N -10.869 28.017 -5.837 -6.881 0.097  -0.884 H19 5OM 34 
5OM HXT H20 H 0 1 N Y N Y N Y 0.044   28.428 -6.236 6.445  -1.973 0.050  H20 5OM 35 
# 
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 
5OM C30 O32 SING N N 1  
5OM C30 C31 SING N N 2  
5OM C30 C02 SING N N 3  
5OM O01 C02 SING N N 4  
5OM O32 C31 SING N N 5  
5OM C02 C03 SING N N 6  
5OM C02 O02 SING N N 7  
5OM C03 C04 SING N N 8  
5OM C   O   DOUB N N 9  
5OM C   CA  SING N N 10 
5OM C04 C05 SING N N 11 
5OM C05 C06 SING N N 12 
5OM C06 C07 SING N N 13 
5OM C07 CA  SING N N 14 
5OM CA  N   SING N N 15 
5OM C   OXT SING N N 16 
5OM O01 H1  SING N N 17 
5OM C03 H20 SING N N 18 
5OM C03 H3  SING N N 19 
5OM C04 H4  SING N N 20 
5OM C04 H5  SING N N 21 
5OM C05 H6  SING N N 22 
5OM C05 H7  SING N N 23 
5OM C06 H8  SING N N 24 
5OM C06 H9  SING N N 25 
5OM C07 H10 SING N N 26 
5OM C07 H11 SING N N 27 
5OM CA  HA  SING N N 28 
5OM N   H   SING N N 29 
5OM N   H2  SING N N 30 
5OM O02 H16 SING N N 31 
5OM C30 H17 SING N N 32 
5OM C31 H18 SING N N 33 
5OM C31 H19 SING N N 34 
5OM OXT HXT SING N N 35 
# 
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 
5OM SMILES           ACDLabs              12.01 "OC(CCCCCC(N)C(=O)O)(O)C1OC1"                                                                              
5OM InChI            InChI                1.03  "InChI=1S/C10H19NO5/c11-7(9(12)13)4-2-1-3-5-10(14,15)8-6-16-8/h7-8,14-15H,1-6,11H2,(H,12,13)/t7-,8-/m0/s1" 
5OM InChIKey         InChI                1.03  UAOBJHWYYLJIHG-YUMQZZPRSA-N                                                                                
5OM SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCCCCC(O)(O)[C@@H]1CO1)C(O)=O"                                                                    
5OM SMILES           CACTVS               3.385 "N[CH](CCCCCC(O)(O)[CH]1CO1)C(O)=O"                                                                        
5OM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@H](O1)C(CCCCC[C@@H](C(=O)O)N)(O)O"                                                                   
5OM SMILES           "OpenEye OEToolkits" 2.0.4 "C1C(O1)C(CCCCCC(C(=O)O)N)(O)O"                                                                            
# 
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 
5OM "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic acid"            
5OM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-8,8-bis(oxidanyl)-8-[(2~{S})-oxiran-2-yl]octanoic 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 
5OM "Create component" 2015-10-29 RCSB 
5OM "Modify atom id"   2016-02-18 RCSB 
5OM "Initial release"  2016-07-27 RCSB 
5OM "Modify backbone"  2023-11-03 PDBE 
5OM "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            5OM 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_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               ? 
_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      ? 
# 
