data_ALQ
# 
_chem_comp.id                                    ALQ 
_chem_comp.name                                  "2-METHYL-PROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-25 
_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                         ISB 
_chem_comp.formula_weight                        88.105 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     ALQ 
_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        1FKN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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 
ALQ CM  CM  C 0 1 N N N N N N 39.807 39.419 39.493 1.209  1.379  0.413  CM  ALQ 1  
ALQ CA  CA  C 0 1 N N N N N N 40.637 40.654 39.166 0.728  0.194  -0.426 CA  ALQ 2  
ALQ CB  CB  C 0 1 N N N N N N 41.037 40.673 37.665 1.618  -1.020 -0.152 CB  ALQ 3  
ALQ C   C   C 0 1 N N N Y N Y 39.828 41.895 39.497 -0.696 -0.135 -0.059 C   ALQ 4  
ALQ O   O   O 0 1 N N N Y N Y 38.616 41.959 39.217 -0.971 -1.228 0.376  O   ALQ 5  
ALQ OXT OXT O 0 1 N Y N Y N Y 40.492 42.897 40.066 -1.660 0.786  -0.216 OXT ALQ 6  
ALQ HM1 HM1 H 0 1 N Y N N N N 39.537 39.430 40.559 2.240  1.617  0.148  HM1 ALQ 7  
ALQ HM2 HM2 H 0 1 N N N N N N 38.891 39.421 38.883 0.575  2.244  0.218  HM2 ALQ 8  
ALQ HM3 HM3 H 0 1 N N N N N N 40.393 38.515 39.272 1.157  1.121  1.471  HM3 ALQ 9  
ALQ HA  HA  H 0 1 N N N N N N 41.559 40.632 39.766 0.780  0.452  -1.483 HA  ALQ 10 
ALQ HB1 HB1 H 0 1 N N N N N N 41.634 41.573 37.456 1.566  -1.278 0.906  HB1 ALQ 11 
ALQ HB2 HB2 H 0 1 N N N N N N 41.631 39.777 37.433 1.275  -1.864 -0.749 HB2 ALQ 12 
ALQ HB3 HB3 H 0 1 N N N N N N 40.129 40.683 37.044 2.649  -0.782 -0.417 HB3 ALQ 13 
ALQ HXT HXT H 0 1 N Y N Y N Y 39.902 43.627 40.210 -2.558 0.529  0.032  HXT ALQ 14 
# 
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 
ALQ CM  CA  SING N N 1  
ALQ CM  HM1 SING N N 2  
ALQ CM  HM2 SING N N 3  
ALQ CM  HM3 SING N N 4  
ALQ CA  CB  SING N N 5  
ALQ CA  C   SING N N 6  
ALQ CA  HA  SING N N 7  
ALQ CB  HB1 SING N N 8  
ALQ CB  HB2 SING N N 9  
ALQ CB  HB3 SING N N 10 
ALQ C   O   DOUB N N 11 
ALQ C   OXT SING N N 12 
ALQ OXT HXT SING N N 13 
# 
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 
ALQ SMILES           ACDLabs              12.01 "O=C(O)C(C)C"                                    
ALQ SMILES_CANONICAL CACTVS               3.370 "CC(C)C(O)=O"                                    
ALQ SMILES           CACTVS               3.370 "CC(C)C(O)=O"                                    
ALQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C(=O)O"                                    
ALQ SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)C(=O)O"                                    
ALQ InChI            InChI                1.03  "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" 
ALQ InChIKey         InChI                1.03  KQNPFQTWMSNSAP-UHFFFAOYSA-N                      
# 
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 
ALQ "SYSTEMATIC NAME" ACDLabs              12.01 "2-methylpropanoic acid" 
ALQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-methylpropanoic 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 
ALQ "Create component"  2000-08-25 EBI  
ALQ "Modify descriptor" 2011-06-04 RCSB 
ALQ "Modify backbone"   2023-11-03 PDBE 
ALQ "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ALQ 
_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 and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_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      ? 
# 
