data_1AE
# 
_chem_comp.id                                    1AE 
_chem_comp.name                                  "(1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2,3-DIKETOHEXANE 1-PHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        210.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1AE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
1AE C1   C1   C 0 1 N N N -8.902  -24.606 -33.832 0.793  0.225  -0.719 C1   1AE 1  
1AE C2   C2   C 0 1 N N N -9.566  -25.895 -33.330 1.047  1.723  -0.773 C2   1AE 2  
1AE C3   C3   C 0 1 N N N -10.911 -25.590 -32.657 2.167  2.068  -1.754 C3   1AE 3  
1AE C4   C4   C 0 1 N N N -11.588 -26.856 -32.093 2.457  3.561  -1.797 C4   1AE 4  
1AE O4   O4   O 0 1 N N N -10.914 -27.795 -31.655 1.843  4.364  -1.093 O4   1AE 5  
1AE C5   C5   C 0 1 N N N -13.127 -26.998 -32.055 3.517  4.074  -2.721 C5   1AE 6  
1AE O5   O5   O 0 1 N N N -13.695 -28.089 -31.483 3.724  5.440  -2.706 O5   1AE 7  
1AE C6   C6   C 0 1 N N N -14.060 -25.944 -32.645 4.224  3.259  -3.513 C6   1AE 8  
1AE O7   O7   O 0 1 N N N -15.428 -25.935 -32.550 5.199  3.709  -4.365 O7   1AE 9  
1AE P    P    P 0 1 N N N -16.327 -24.812 -33.301 6.045  2.727  -5.316 P    1AE 10 
1AE O8   O8   O 0 1 N N N -17.679 -24.773 -32.697 4.962  2.171  -6.382 O8   1AE 11 
1AE O9   O9   O 0 1 N N N -16.382 -25.207 -34.861 6.849  1.664  -4.626 O9   1AE 12 
1AE O10  O10  O 0 1 N N N -15.605 -23.385 -33.178 6.923  3.757  -6.203 O10  1AE 13 
1AE H11  1H1  H 0 1 N N N -8.743  -23.921 -32.986 -0.015 0.003  -0.015 H11  1AE 14 
1AE H12  2H1  H 0 1 N N N -7.934  -24.849 -34.294 0.503  -0.160 -1.702 H12  1AE 15 
1AE H13  3H1  H 0 1 N N N -9.553  -24.124 -34.576 1.688  -0.312 -0.391 H13  1AE 16 
1AE H21  1H2  H 0 1 N N N -9.737  -26.566 -34.184 0.123  2.235  -1.066 H21  1AE 17 
1AE H22  2H2  H 0 1 N N N -8.902  -26.370 -32.593 1.304  2.082  0.230  H22  1AE 18 
1AE H31  1H3  H 0 1 N N N -10.735 -24.889 -31.827 3.082  1.546  -1.453 H31  1AE 19 
1AE H32  2H3  H 0 1 N N N -11.579 -25.162 -33.419 1.878  1.741  -2.760 H32  1AE 20 
1AE HO5  HO5  H 0 1 N N N -13.828 -28.760 -32.142 2.878  5.896  -2.657 HO5  1AE 21 
1AE H62  2H6  H 0 1 N N N -13.601 -25.131 -33.187 4.113  2.186  -3.575 H62  1AE 22 
1AE HO10 HO10 H 0 0 N N N -15.462 -23.180 -32.261 7.729  4.154  -5.809 HO10 1AE 23 
1AE HO8  HO8  H 0 1 N N N -17.603 -24.765 -31.750 4.360  1.446  -6.112 HO8  1AE 24 
# 
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 
1AE C1  C2   SING N N 1  
1AE C1  H11  SING N N 2  
1AE C1  H12  SING N N 3  
1AE C1  H13  SING N N 4  
1AE C2  C3   SING N N 5  
1AE C2  H21  SING N N 6  
1AE C2  H22  SING N N 7  
1AE C3  C4   SING N N 8  
1AE C3  H31  SING N N 9  
1AE C3  H32  SING N N 10 
1AE C4  C5   SING N N 11 
1AE C4  O4   DOUB N N 12 
1AE C5  C6   DOUB N Z 13 
1AE C5  O5   SING N N 14 
1AE O5  HO5  SING N N 15 
1AE C6  O7   SING N N 16 
1AE C6  H62  SING N N 17 
1AE O7  P    SING N N 18 
1AE P   O9   DOUB N N 19 
1AE P   O8   SING N N 20 
1AE P   O10  SING N N 21 
1AE O8  HO8  SING N N 22 
1AE O10 HO10 SING N N 23 
# 
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 
1AE SMILES           ACDLabs              10.04 O=P(O\C=C(/O)C(=O)CCC)(O)O                                                                  
1AE InChI            InChI                1.02b InChI=1/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-/f/h9-10H 
1AE InChIKey         InChI                1.02b HEBDCWKDNSCZMW-JSPUCGCADG                                                                   
1AE SMILES_CANONICAL CACTVS               3.341 CCCC(=O)\C(O)=C\O[P](O)(O)=O                                                                
1AE SMILES           CACTVS               3.341 CCCC(=O)C(O)=CO[P](O)(O)=O                                                                  
1AE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC(=O)/C(=C/OP(=O)(O)O)/O                                                                 
1AE SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(=O)C(=COP(=O)(O)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 
1AE "SYSTEMATIC NAME" ACDLabs              10.04 "(1Z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate" 
1AE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(Z)-2-hydroxy-3-oxo-hex-1-enyl] dihydrogen phosphate"  
# 
