data_FBE
# 
_chem_comp.id                                    FBE 
_chem_comp.name                                  1-FORMYL-4-AMINO-2-BUTENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N 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                         ? 
_chem_comp.formula_weight                        99.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FBE 
_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        1IHT 
_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 
FBE C   C   C 0 1 N N N 8.171  16.975 1.590 0.510  0.245  -2.184 C   FBE 1  
FBE O   O   O 0 1 N N N 8.304  16.990 0.372 0.449  -0.295 -3.261 O   FBE 2  
FBE C1  C1  C 0 1 N N N 9.296  16.570 2.539 -0.719 0.342  -1.318 C1  FBE 3  
FBE C2  C2  C 0 1 N N N 8.937  16.558 4.018 -0.468 -0.361 -0.009 C2  FBE 4  
FBE C3  C3  C 0 1 N N N 9.829  16.427 4.982 -0.546 0.303  1.117  C3  FBE 5  
FBE C4  C4  C 0 1 N N N 9.357  16.424 6.431 -0.294 -0.399 2.426  C4  FBE 6  
FBE N   N   N 0 1 N N N 10.423 16.358 7.418 0.838  0.234  3.112  N   FBE 7  
FBE H   H   H 0 1 N N N 7.138  17.295 1.810 1.446  0.660  -1.840 H   FBE 8  
FBE H11 1H1 H 0 1 N N N 9.708  15.578 2.239 -1.560 -0.128 -1.827 H11 FBE 9  
FBE H12 2H1 H 0 1 N N N 10.188 17.216 2.369 -0.949 1.390  -1.129 H12 FBE 10 
FBE H2  H2  H 0 1 N N N 7.921  16.654 4.436 -0.224 -1.413 0.000  H2  FBE 11 
FBE H3  H3  H 0 1 N N N 10.864 16.329 4.613 -0.790 1.355  1.107  H3  FBE 12 
FBE H41 1H4 H 0 1 N N N 8.703  17.305 6.626 -0.065 -1.448 2.237  H41 FBE 13 
FBE H42 2H4 H 0 1 N N N 8.624  15.600 6.597 -1.184 -0.329 3.052  H42 FBE 14 
FBE HN1 1HN H 0 1 N N N 10.107 16.356 8.387 0.969  -0.266 3.979  HN1 FBE 15 
FBE HN2 2HN H 0 1 N N N 11.093 17.111 7.265 1.655  0.056  2.548  HN2 FBE 16 
# 
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 
FBE C  O   DOUB N N 1  
FBE C  C1  SING N N 2  
FBE C  H   SING N N 3  
FBE C1 C2  SING N N 4  
FBE C1 H11 SING N N 5  
FBE C1 H12 SING N N 6  
FBE C2 C3  DOUB N E 7  
FBE C2 H2  SING N N 8  
FBE C3 C4  SING N N 9  
FBE C3 H3  SING N N 10 
FBE C4 N   SING N N 11 
FBE C4 H41 SING N N 12 
FBE C4 H42 SING N N 13 
FBE N  HN1 SING N N 14 
FBE N  HN2 SING N N 15 
# 
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 
FBE SMILES           ACDLabs              10.04 O=CC/C=C/CN                                         
FBE InChI            InChI                1.02b InChI=1/C5H9NO/c6-4-2-1-3-5-7/h1-2,5H,3-4,6H2/b2-1+ 
FBE InChIKey         InChI                1.02b VDDJQIORVYQHEV-OWOJBTEDBM                           
FBE SMILES_CANONICAL CACTVS               3.341 NC/C=C/CC=O                                         
FBE SMILES           CACTVS               3.341 NCC=CCC=O                                           
FBE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(\C=C\CN)C=O                                       
FBE SMILES           "OpenEye OEToolkits" 1.5.0 C(C=CCN)C=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 
FBE "SYSTEMATIC NAME" ACDLabs              10.04 (3E)-5-aminopent-3-enal 
FBE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E)-5-aminopent-3-enal  
# 
