data_A1L0T
# 
_chem_comp.id                                    A1L0T 
_chem_comp.name                                  "2-methylpropylphosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H11 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        138.102 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0T 
_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        8Z2W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1L0T C1  C1  C 0 1 N N N N N N 36.916 -33.080 1.587 1.973  1.365  -0.028 C1  A1L0T 1  
A1L0T C2  C2  C 0 1 N N N N N N 36.917 -33.080 3.095 1.725  -0.133 -0.220 C2  A1L0T 2  
A1L0T C3  C3  C 0 1 N N N N N N 38.306 -33.409 3.641 2.997  -0.909 0.129  C3  A1L0T 3  
A1L0T C4  C4  C 0 1 N N N N N N 36.463 -31.698 3.515 0.586  -0.583 0.697  C4  A1L0T 4  
A1L0T P1  P1  P 0 1 N N N N N N 34.684 -31.572 3.658 -1.005 -0.010 0.014  P1  A1L0T 5  
A1L0T O1  O1  O 0 1 N N N N N N 34.407 -30.063 3.809 -1.278 -0.740 -1.395 O1  A1L0T 6  
A1L0T O2  O2  O 0 1 N N N N N N 34.311 -32.384 4.892 -2.191 -0.369 1.043  O2  A1L0T 7  
A1L0T O3  O3  O 0 1 N N N N N N 34.021 -32.173 2.418 -0.956 1.454  -0.191 O3  A1L0T 8  
A1L0T H1  H1  H 0 1 N N N N N N 37.240 -34.065 1.220 2.785  1.685  -0.681 H1  A1L0T 9  
A1L0T H2  H2  H 0 1 N N N N N N 35.901 -32.868 1.221 1.067  1.918  -0.276 H2  A1L0T 10 
A1L0T H3  H3  H 0 1 N N N N N N 37.607 -32.307 1.220 2.243  1.558  1.010  H3  A1L0T 11 
A1L0T H4  H4  H 0 1 N N N N N N 36.198 -33.827 3.462 1.455  -0.326 -1.258 H4  A1L0T 12 
A1L0T H5  H5  H 0 1 N N N N N N 38.279 -33.403 4.741 3.267  -0.715 1.167  H5  A1L0T 13 
A1L0T H6  H6  H 0 1 N N N N N N 38.612 -34.405 3.288 2.820  -1.976 -0.008 H6  A1L0T 14 
A1L0T H7  H7  H 0 1 N N N N N N 39.026 -32.657 3.287 3.809  -0.588 -0.524 H7  A1L0T 15 
A1L0T H8  H8  H 0 1 N N N N N N 36.913 -31.461 4.491 0.581  -1.671 0.764  H8  A1L0T 16 
A1L0T H9  H9  H 0 1 N N N N N N 36.809 -30.971 2.766 0.729  -0.157 1.690  H9  A1L0T 17 
A1L0T H10 H10 H 0 1 N N N N N N 33.862 -29.767 3.090 -1.323 -1.704 -1.336 H10 A1L0T 18 
A1L0T H11 H11 H 0 1 N N N N N N 33.741 -33.101 4.640 -3.068 -0.093 0.744  H11 A1L0T 19 
# 
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 
A1L0T C1 C2  SING N N 1  
A1L0T O3 P1  DOUB N N 2  
A1L0T C2 C4  SING N N 3  
A1L0T C2 C3  SING N N 4  
A1L0T C4 P1  SING N N 5  
A1L0T P1 O1  SING N N 6  
A1L0T P1 O2  SING N N 7  
A1L0T C1 H1  SING N N 8  
A1L0T C1 H2  SING N N 9  
A1L0T C1 H3  SING N N 10 
A1L0T C2 H4  SING N N 11 
A1L0T C3 H5  SING N N 12 
A1L0T C3 H6  SING N N 13 
A1L0T C3 H7  SING N N 14 
A1L0T C4 H8  SING N N 15 
A1L0T C4 H9  SING N N 16 
A1L0T O1 H10 SING N N 17 
A1L0T O2 H11 SING N N 18 
# 
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 
A1L0T InChI            InChI                1.06  "InChI=1S/C4H11O3P/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)" 
A1L0T InChIKey         InChI                1.06  HAEFDDOAYBQRGK-UHFFFAOYSA-N                                   
A1L0T SMILES_CANONICAL CACTVS               3.385 "CC(C)C[P](O)(O)=O"                                           
A1L0T SMILES           CACTVS               3.385 "CC(C)C[P](O)(O)=O"                                           
A1L0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CP(=O)(O)O"                                             
A1L0T SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CP(=O)(O)O"                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L0T 
_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-methylpropylphosphonic 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 
A1L0T "Create component" 2024-04-18 PDBJ 
A1L0T "Initial release"  2024-11-06 RCSB 
# 
