data_H6P
# 
_chem_comp.id                                    H6P 
_chem_comp.name                                  "(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 O8 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-22 
_chem_comp.pdbx_modified_date                    2011-11-25 
_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                        262.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H6P 
_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        3SZL 
_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 
H6P P13  P13  P 0 1 N N N -26.290 -2.138 -16.628 0.610  -0.633 0.161  P13  H6P 1  
H6P O14  O14  O 0 1 N N N -24.870 -2.321 -17.155 0.890  -1.156 1.517  O14  H6P 2  
H6P O15  O15  O 0 1 N N N -27.275 -3.174 -16.990 0.646  -1.844 -0.899 O15  H6P 3  
H6P O16  O16  O 0 1 N N N -26.942 -0.697 -16.909 1.726  0.459  -0.233 O16  H6P 4  
H6P P17  P17  P 0 1 N N N -26.202 0.725  -16.906 3.330  0.516  -0.106 P17  H6P 5  
H6P O18  O18  O 0 1 N N N -25.061 0.808  -15.875 3.821  2.047  -0.188 O18  H6P 6  
H6P O19  O19  O 0 1 N N N -25.695 0.897  -18.335 3.743  -0.066 1.191  O19  H6P 7  
H6P O20  O20  O 0 1 N N N -27.323 1.705  -16.663 3.993  -0.326 -1.307 O20  H6P 8  
H6P C21  C21  C 0 1 N N N -30.190 -1.111 -14.638 -4.467 -1.592 -0.500 C21  H6P 9  
H6P C27  C27  C 0 1 N N N -27.722 -0.696 -14.036 -3.216 0.298  0.406  C27  H6P 10 
H6P C28  C28  C 0 1 N N N -27.191 -2.095 -14.059 -2.034 -0.626 0.547  C28  H6P 11 
H6P O29  O29  O 0 1 N N N -26.115 -2.216 -15.010 -0.845 0.055  0.140  O29  H6P 12 
H6P C30  C30  C 0 1 N N N -29.003 -0.263 -14.273 -4.327 -0.137 -0.134 C30  H6P 13 
H6P C31  C31  C 0 1 N N N -29.355 1.239  -14.199 -5.465 0.817  -0.389 C31  H6P 14 
H6P O33  O33  O 0 1 N N N -29.807 1.392  -12.755 -5.093 2.128  0.040  O33  H6P 15 
H6P HO15 HO15 H 0 0 N N N -26.856 -3.837 -17.526 0.472  -1.574 -1.811 HO15 H6P 16 
H6P HO18 HO18 H 0 0 N N N -24.237 0.953  -16.325 4.779  2.157  -0.118 HO18 H6P 17 
H6P HO20 HO20 H 0 0 N N N -27.472 2.217  -17.449 3.765  0.000  -2.189 HO20 H6P 18 
H6P H21  H21  H 0 1 N N N -31.075 -0.470 -14.762 -4.261 -2.208 0.376  H21  H6P 19 
H6P H21A H21A H 0 0 N N N -29.986 -1.641 -15.580 -5.483 -1.783 -0.847 H21A H6P 20 
H6P H21B H21B H 0 0 N N N -30.377 -1.843 -13.839 -3.760 -1.838 -1.291 H21B H6P 21 
H6P H27  H27  H 0 1 N N N -27.002 0.075  -13.802 -3.146 1.320  0.749  H27  H6P 22 
H6P H28  H28  H 0 1 N N N -26.816 -2.354 -13.058 -1.937 -0.936 1.587  H28  H6P 23 
H6P H28A H28A H 0 0 N N N -28.001 -2.782 -14.344 -2.182 -1.504 -0.082 H28A H6P 24 
H6P H31  H31  H 0 1 N N N -28.489 1.877  -14.429 -5.693 0.834  -1.455 H31  H6P 25 
H6P H31A H31A H 0 0 N N N -30.149 1.511  -14.910 -6.345 0.490  0.166  H31A H6P 26 
H6P HO33 HO33 H 0 0 N N N -30.053 2.295  -12.594 -5.780 2.796  -0.095 HO33 H6P 27 
# 
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 
H6P O14 P13  DOUB N N 1  
H6P O15 P13  SING N N 2  
H6P O16 P13  SING N N 3  
H6P P13 O29  SING N N 4  
H6P O15 HO15 SING N N 5  
H6P O16 P17  SING N N 6  
H6P O19 P17  DOUB N N 7  
H6P P17 O20  SING N N 8  
H6P P17 O18  SING N N 9  
H6P O18 HO18 SING N N 10 
H6P O20 HO20 SING N N 11 
H6P C21 C30  SING N N 12 
H6P C21 H21  SING N N 13 
H6P C21 H21A SING N N 14 
H6P C21 H21B SING N N 15 
H6P C30 C27  DOUB N E 16 
H6P C28 C27  SING N N 17 
H6P C27 H27  SING N N 18 
H6P O29 C28  SING N N 19 
H6P C28 H28  SING N N 20 
H6P C28 H28A SING N N 21 
H6P C30 C31  SING N N 22 
H6P C31 O33  SING N N 23 
H6P C31 H31  SING N N 24 
H6P C31 H31A SING N N 25 
H6P O33 HO33 SING N N 26 
# 
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 
H6P SMILES           ACDLabs              12.01 "O=P(O)(O)OP(=O)(OC\C=C(/C)CO)O"                                                                    
H6P InChI            InChI                1.03  "InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+" 
H6P InChIKey         InChI                1.03  MDSIZRKJVDMQOQ-GORDUTHDSA-N                                                                         
H6P SMILES_CANONICAL CACTVS               3.370 "C\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O"                                                                
H6P SMILES           CACTVS               3.370 "CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O"                                                                  
H6P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)/CO"                                                               
H6P SMILES           "OpenEye OEToolkits" 1.7.2 "CC(=CCOP(=O)(O)OP(=O)(O)O)CO"                                                                      
# 
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 
H6P "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate"      
H6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(E)-3-methyl-4-oxidanyl-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 
H6P "Create component" 2011-07-22 RCSB 
# 
