data_10E
# 
_chem_comp.id                                    10E 
_chem_comp.name                                  "(2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 N O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-09-19 
_chem_comp.pdbx_modified_date                    2013-01-04 
_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                        261.107 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     10E 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4H4D 
_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 
10E O13 O13 O 0 1 N N N -25.838 1.063  -18.568 -3.307 0.517  1.545  O13 10E 1  
10E P12 P12 P 0 1 N N N -26.159 0.870  -17.122 -3.240 0.652  0.073  P12 10E 2  
10E O14 O14 O 0 1 N N N -27.436 1.657  -16.730 -4.244 -0.405 -0.609 O14 10E 3  
10E O15 O15 O 0 1 N N N -25.034 0.867  -16.124 -3.666 2.147  -0.349 O15 10E 4  
10E O11 O11 O 0 1 N N N -26.754 -0.615 -17.076 -1.736 0.363  -0.424 O11 10E 5  
10E P8  P8  P 0 1 N N N -26.316 -2.066 -16.778 -0.640 -0.765 -0.076 P8  10E 6  
10E O9  O9  O 0 1 N N N -27.401 -2.953 -17.252 -0.672 -1.052 1.376  O9  10E 7  
10E O10 O10 O 0 1 N N N -24.965 -2.302 -17.185 -0.975 -2.109 -0.896 O10 10E 8  
10E O7  O7  O 0 1 N N N -26.178 -2.132 -15.218 0.824  -0.235 -0.486 O7  10E 9  
10E C6  C6  C 0 1 N N N -27.326 -2.159 -14.272 2.021  -0.964 -0.208 C6  10E 10 
10E C5  C5  C 0 1 N N N -27.863 -0.804 -14.194 3.209  -0.192 -0.722 C5  10E 11 
10E C3  C3  C 0 1 N N N -29.061 -0.365 -14.529 4.278  -0.062 0.024  C3  10E 12 
10E C4  C4  C 0 1 N N N -30.217 -1.192 -14.777 4.319  -0.684 1.396  C4  10E 13 
10E C1  C1  C 0 1 N N N -29.417 1.076  -14.358 5.466  0.709  -0.490 C1  10E 14 
10E N2  N2  N 0 1 N N N -29.842 1.206  -12.971 5.393  2.096  -0.013 N2  10E 15 
10E H1  H1  H 0 1 N N N -27.772 2.115  -17.491 -4.251 -0.373 -1.576 H1  10E 16 
10E H2  H2  H 0 1 N N N -24.209 0.997  -16.576 -4.562 2.390  -0.081 H2  10E 17 
10E H3  H3  H 0 1 N N N -24.934 -3.061 -17.755 -0.971 -1.995 -1.857 H3  10E 18 
10E H4  H4  H 0 1 N N N -28.100 -2.849 -14.640 2.118  -1.106 0.868  H4  10E 19 
10E H5  H5  H 0 1 N N N -26.986 -2.486 -13.278 1.978  -1.935 -0.701 H5  10E 20 
10E H6  H6  H 0 1 N N N -27.185 -0.057 -13.808 3.180  0.253  -1.705 H6  10E 21 
10E H7  H7  H 0 1 N N N -29.901 -2.239 -14.895 3.943  0.029  2.130  H7  10E 22 
10E H8  H8  H 0 1 N N N -30.913 -1.113 -13.929 3.698  -1.580 1.408  H8  10E 23 
10E H9  H9  H 0 1 N N N -30.719 -0.855 -15.696 5.347  -0.952 1.643  H9  10E 24 
10E H10 H10 H 0 1 N N N -28.543 1.715  -14.554 6.384  0.248  -0.125 H10 10E 25 
10E H11 H11 H 0 1 N N N -30.235 1.354  -15.039 5.463  0.699  -1.580 H11 10E 26 
10E H12 H12 H 0 1 N N N -30.097 2.155  -12.788 6.179  2.635  -0.344 H12 10E 27 
10E H13 H13 H 0 1 N N N -30.629 0.612  -12.807 4.521  2.526  -0.283 H13 10E 28 
# 
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 
10E O13 P12 DOUB N N 1  
10E O9  P8  DOUB N N 2  
10E O10 P8  SING N N 3  
10E P12 O11 SING N N 4  
10E P12 O14 SING N N 5  
10E P12 O15 SING N N 6  
10E O11 P8  SING N N 7  
10E P8  O7  SING N N 8  
10E O7  C6  SING N N 9  
10E C4  C3  SING N N 10 
10E C3  C1  SING N N 11 
10E C3  C5  DOUB N E 12 
10E C1  N2  SING N N 13 
10E C6  C5  SING N N 14 
10E O14 H1  SING N N 15 
10E O15 H2  SING N N 16 
10E O10 H3  SING N N 17 
10E C6  H4  SING N N 18 
10E C6  H5  SING N N 19 
10E C5  H6  SING N N 20 
10E C4  H7  SING N N 21 
10E C4  H8  SING N N 22 
10E C4  H9  SING N N 23 
10E C1  H10 SING N N 24 
10E C1  H11 SING N N 25 
10E N2  H12 SING N N 26 
10E N2  H13 SING N N 27 
# 
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 
10E SMILES           ACDLabs              12.01 "O=P(O)(O)OP(=O)(OC\C=C(/C)CN)O"                                                                     
10E InChI            InChI                1.03  "InChI=1S/C5H13NO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4,6H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+" 
10E InChIKey         InChI                1.03  SZAMOALLMIAULD-GORDUTHDSA-N                                                                          
10E SMILES_CANONICAL CACTVS               3.370 "C\C(CN)=C/CO[P](O)(=O)O[P](O)(O)=O"                                                                 
10E SMILES           CACTVS               3.370 "CC(CN)=CCO[P](O)(=O)O[P](O)(O)=O"                                                                   
10E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C(=C\COP(=O)(O)OP(=O)(O)O)/CN"                                                                    
10E SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=CCOP(=O)(O)OP(=O)(O)O)CN"                                                                       
# 
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 
10E "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate"      
10E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(E)-4-azanyl-3-methyl-but-2-enyl] phosphono hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
10E "Create component" 2012-09-19 RCSB 
10E "Initial release"  2013-01-04 RCSB 
# 
