data_CBG
# 
_chem_comp.id                                    CBG 
_chem_comp.name                                  PROPANAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         PNL 
_chem_comp.formula_weight                        58.079 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBG 
_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        1CPI 
_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 
CBG C1  C1  C 0 1 N N N 4.249 3.344 10.491 -0.662 0.226  0.373  C1  CBG 1  
CBG O1  O1  O 0 1 N N N 4.114 4.270 11.300 -1.664 0.042  -0.276 O1  CBG 2  
CBG C2  C2  C 0 1 N N N 4.829 3.571 9.112  0.567  -0.606 0.113  C2  CBG 3  
CBG C3  C3  C 0 1 N N N 5.869 4.658 9.057  1.755  0.314  -0.173 C3  CBG 4  
CBG H11 1H1 H 0 1 N N N 3.888 2.410 10.953 -0.647 0.987  1.139  H11 CBG 5  
CBG H21 1H2 H 0 1 N N N 5.234 2.619 8.696  0.393  -1.253 -0.747 H21 CBG 6  
CBG H22 2H2 H 0 1 N N N 4.017 3.767 8.373  0.784  -1.217 0.990  H22 CBG 7  
CBG H31 1H3 H 0 1 N N N 6.681 4.461 9.796  1.929  0.961  0.687  H31 CBG 8  
CBG H32 2H3 H 0 1 N N N 6.296 4.825 8.041  2.644  -0.288 -0.361 H32 CBG 9  
CBG H33 3H3 H 0 1 N N N 5.463 5.610 9.473  1.538  0.925  -1.049 H33 CBG 10 
# 
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 
CBG C1 O1  DOUB N N 1 
CBG C1 C2  SING N N 2 
CBG C1 H11 SING N N 3 
CBG C2 C3  SING N N 4 
CBG C2 H21 SING N N 5 
CBG C2 H22 SING N N 6 
CBG C3 H31 SING N N 7 
CBG C3 H32 SING N N 8 
CBG C3 H33 SING N N 9 
# 
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 
CBG SMILES           ACDLabs              10.04 O=CCC                              
CBG InChI            InChI                1.02b InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 
CBG InChIKey         InChI                1.02b NBBJYMSMWIIQGU-UHFFFAOYAZ          
CBG SMILES_CANONICAL CACTVS               3.341 CCC=O                              
CBG SMILES           CACTVS               3.341 CCC=O                              
CBG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC=O                              
CBG SMILES           "OpenEye OEToolkits" 1.5.0 CCC=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 
CBG "SYSTEMATIC NAME" ACDLabs              10.04 propanal 
CBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propanal 
# 
