data_ALQ
# 
_chem_comp.id                                    ALQ 
_chem_comp.name                                  "2-METHYL-PROPIONIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_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                    2009-01-07 
_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        ? 
_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 
# 
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.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 39.807 39.419 39.493 1.016  -0.152 1.620  CM  ALQ 1  
ALQ CA  CA  C 0 1 N N N 40.637 40.654 39.166 -0.194 -0.425 0.727  CA  ALQ 2  
ALQ CB  CB  C 0 1 N N N 41.037 40.673 37.665 -1.381 0.413  1.206  CB  ALQ 3  
ALQ C   C   C 0 1 N N N 39.828 41.895 39.497 0.137  -0.058 -0.695 C   ALQ 4  
ALQ O   O   O 0 1 N N N 38.616 41.959 39.217 1.231  0.376  -0.968 O   ALQ 5  
ALQ OXT OXT O 0 1 N Y N 40.492 42.897 40.066 -0.781 -0.215 -1.661 OXT ALQ 6  
ALQ HM1 1HM H 0 1 N N N 39.519 39.405 40.570 0.776  -0.417 2.650  HM1 ALQ 7  
ALQ HM2 2HM H 0 1 N N N 38.915 39.334 38.828 1.862  -0.749 1.279  HM2 ALQ 8  
ALQ HM3 3HM H 0 1 N N N 40.330 38.480 39.194 1.275  0.905  1.569  HM3 ALQ 9  
ALQ HA  HA  H 0 1 N N N 41.571 40.632 39.773 -0.453 -1.483 0.779  HA  ALQ 10 
ALQ HB1 1HB H 0 1 N N N 41.644 41.576 37.425 -1.123 1.470  1.155  HB1 ALQ 11 
ALQ HB2 2HB H 0 1 N N N 41.560 39.734 37.366 -2.244 0.218  0.570  HB2 ALQ 12 
ALQ HB3 3HB H 0 1 N N N 40.145 40.588 37.000 -1.621 0.147  2.236  HB3 ALQ 13 
ALQ HXT HXT H 0 1 N Y N 39.985 43.673 40.273 -0.568 0.019  -2.574 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              10.04 "O=C(O)C(C)C"                                         
ALQ InChI            InChI                1.02b "InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H" 
ALQ InChIKey         InChI                1.02b KQNPFQTWMSNSAP-JSWHHWTPCI                             
ALQ SMILES_CANONICAL CACTVS               3.341 "CC(C)C(O)=O"                                         
ALQ SMILES           CACTVS               3.341 "CC(C)C(O)=O"                                         
ALQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C(=O)O"                                         
ALQ SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(=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 
ALQ "SYSTEMATIC NAME" ACDLabs              10.04 "2-methylpropanoic acid" 
ALQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methylpropanoic acid" 
# 
