data_A1L3J
# 
_chem_comp.id                                    A1L3J 
_chem_comp.name                                  "(2~{R},3~{R})-3-methyl-2-oxidanyl-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-06 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        132.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3J 
_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        9IVC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1L3J C41 C1  C 0 1 N N R N Y N 190.708 155.740 159.742 -0.371 -0.498 -0.506 C41 A1L3J 1  
A1L3J C42 C2  C 0 1 N N R N N N 191.172 156.573 158.541 0.822  0.155  0.195  C42 A1L3J 2  
A1L3J C43 C3  C 0 1 N N N N N N 190.102 156.607 157.443 2.121  -0.462 -0.327 C43 A1L3J 3  
A1L3J C44 C4  C 0 1 N N N N N N 188.984 157.585 157.732 3.306  0.101  0.461  C44 A1L3J 4  
A1L3J C45 C5  C 0 1 N N N N N N 191.471 157.993 158.992 0.821  1.658  -0.089 C45 A1L3J 5  
A1L3J C   C6  C 0 1 N N N N Y Y 189.829 154.575 159.292 -1.650 0.109  0.009  C46 A1L3J 6  
A1L3J O40 O1  O 0 1 N N N Y Y N 189.956 156.563 160.589 -0.369 -1.902 -0.240 O40 A1L3J 7  
A1L3J O   O2  O 0 1 N N N N Y Y 188.662 154.694 159.339 -2.435 -0.570 0.628  O47 A1L3J 8  
A1L3J H1  H1  H 0 1 N N N N Y N 191.591 155.343 160.264 -0.296 -0.332 -1.581 H1  A1L3J 9  
A1L3J H2  H2  H 0 1 N N N N N N 192.089 156.126 158.131 0.748  -0.011 1.270  H2  A1L3J 10 
A1L3J H3  H3  H 0 1 N N N N N N 189.670 155.600 157.345 2.084  -1.544 -0.205 H3  A1L3J 11 
A1L3J H4  H4  H 0 1 N N N N N N 190.582 156.894 156.496 2.239  -0.219 -1.383 H4  A1L3J 12 
A1L3J H5  H5  H 0 1 N N N N N N 188.253 157.561 156.910 3.342  1.183  0.338  H5  A1L3J 13 
A1L3J H6  H6  H 0 1 N N N N N N 188.487 157.306 158.673 3.188  -0.142 1.517  H6  A1L3J 14 
A1L3J H7  H7  H 0 1 N N N N N N 189.399 158.600 157.824 4.231  -0.339 0.088  H7  A1L3J 15 
A1L3J H8  H8  H 0 1 N N N N N N 192.238 157.974 159.780 0.895  1.825  -1.164 H8  A1L3J 16 
A1L3J H9  H9  H 0 1 N N N N N N 191.838 158.580 158.137 -0.105 2.098  0.283  H9  A1L3J 17 
A1L3J H10 H10 H 0 1 N N N N N N 190.553 158.454 159.385 1.670  2.124  0.410  H10 A1L3J 18 
A1L3J H12 H12 H 0 1 N Y N Y Y N 189.046 156.291 160.569 -0.433 -2.125 0.699  H12 A1L3J 19 
A1L3J OXT O3  O 0 1 N Y N N Y Y 190.389 153.318 158.804 -1.918 1.405  -0.220 O1  A1L3J 20 
A1L3J HXT H11 H 0 1 N Y N N Y Y 189.684 152.725 158.574 -2.751 1.749  0.130  H11 A1L3J 21 
# 
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 
A1L3J C43 C44 SING N N 1  
A1L3J C43 C42 SING N N 2  
A1L3J C42 C45 SING N N 3  
A1L3J C42 C41 SING N N 4  
A1L3J C   O   DOUB N N 5  
A1L3J C   C41 SING N N 6  
A1L3J C41 O40 SING N N 7  
A1L3J C41 H1  SING N N 8  
A1L3J C42 H2  SING N N 9  
A1L3J C43 H3  SING N N 10 
A1L3J C43 H4  SING N N 11 
A1L3J C44 H5  SING N N 12 
A1L3J C44 H6  SING N N 13 
A1L3J C44 H7  SING N N 14 
A1L3J C45 H8  SING N N 15 
A1L3J C45 H9  SING N N 16 
A1L3J C45 H10 SING N N 17 
A1L3J O40 H12 SING N N 18 
A1L3J C   OXT SING N N 19 
A1L3J OXT HXT SING N N 20 
# 
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 
A1L3J InChI            InChI                1.06  "InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m1/s1" 
A1L3J InChIKey         InChI                1.06  RILPIWOPNGRASR-RFZPGFLSSA-N                                                  
A1L3J SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C)[C@@H](O)C(O)=O"                                                 
A1L3J SMILES           CACTVS               3.385 "CC[CH](C)[CH](O)C(O)=O"                                                     
A1L3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](C)[C@H](C(=O)O)O"                                                  
A1L3J SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C(C(=O)O)O"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L3J 
_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~{R},3~{R})-3-methyl-2-oxidanyl-pentanoic 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 
A1L3J "Create component" 2024-08-06 PDBJ 
A1L3J "Modify backbone"  2024-09-25 PDBE 
A1L3J "Modify PCM"       2024-09-27 PDBE 
A1L3J "Initial release"  2025-06-18 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L3J 
_pdbx_chem_comp_pcm.modified_residue_id                DIL 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_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      ? 
# 
