data_AKR
# 
_chem_comp.id                                    AKR 
_chem_comp.name                                  "ACRYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        72.063 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AKR 
_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        1VM1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
AKR CA  CA  C 0 1 N N N 34.803 60.588 3.020 -0.687 0.000 -0.854 CA  AKR 1 
AKR CB  CB  C 0 1 N N N 33.538 60.446 2.782 -0.006 0.000 -1.997 CB  AKR 2 
AKR C   C   C 0 1 N N N 35.849 61.637 3.168 0.030  0.000 0.428  C   AKR 3 
AKR O   O   O 0 1 N N N 35.569 62.857 3.404 1.245  0.000 0.444  O   AKR 4 
AKR OXT OXT O 0 1 N N N 37.122 61.561 3.141 -0.659 0.000 1.586  OXT AKR 5 
AKR HA1 1HA H 0 1 N N N 35.060 59.520 3.125 -1.766 0.000 -0.868 HA1 AKR 6 
AKR HB2 2HB H 0 1 N N N 33.280 61.513 2.676 -0.533 0.000 -2.940 HB2 AKR 7 
AKR HB3 3HB H 0 1 N N N 32.763 59.668 2.672 1.073  0.000 -1.983 HB3 AKR 8 
AKR HXT HXT H 0 1 N N N 37.789 62.230 3.235 -0.187 0.000 2.430  HXT AKR 9 
# 
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 
AKR CA  CB  DOUB N N 1 
AKR CA  C   SING N N 2 
AKR CA  HA1 SING N N 3 
AKR CB  HB2 SING N N 4 
AKR CB  HB3 SING N N 5 
AKR C   O   DOUB N N 6 
AKR C   OXT SING N N 7 
AKR OXT HXT SING N N 8 
# 
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 
AKR SMILES           ACDLabs              10.04 O=C(O)\C=C                                      
AKR InChI            InChI                1.02b InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H 
AKR InChIKey         InChI                1.02b NIXOWILDQLNWCW-JLSKMEETCA                       
AKR SMILES_CANONICAL CACTVS               3.341 OC(=O)C=C                                       
AKR SMILES           CACTVS               3.341 OC(=O)C=C                                       
AKR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CC(=O)O                                       
AKR SMILES           "OpenEye OEToolkits" 1.5.0 C=CC(=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 
AKR "SYSTEMATIC NAME" ACDLabs              10.04 "prop-2-enoic acid" 
AKR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "prop-2-enoic acid" 
# 
