data_9GB
# 
_chem_comp.id                                    9GB 
_chem_comp.name                                  "[(~{E})-3-methylhex-2-enyl] dihydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-18 
_chem_comp.pdbx_modified_date                    2017-11-10 
_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                        194.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9GB 
_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        5O0Z 
_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 
9GB C2  C1  C 0 1 N N N 27.041 46.667 15.384 1.173  -0.178 -0.827 C2  9GB 1  
9GB C4  C2  C 0 1 N N N 27.974 49.023 15.101 2.031  -1.899 0.677  C4  9GB 2  
9GB C5  C3  C 0 1 N N N 28.050 47.287 13.226 3.599  -0.213 -0.553 C5  9GB 3  
9GB C6  C4  C 0 1 N N N 29.680 47.418 13.219 4.004  0.787  0.531  C6  9GB 4  
9GB O3A O1  O 0 1 N N N 22.772 46.547 17.556 -3.298 -0.602 -1.015 O3A 9GB 5  
9GB PA  P1  P 0 1 N N N 24.162 46.403 18.053 -2.656 0.209  0.044  PA  9GB 6  
9GB O1A O2  O 0 1 N N N 24.475 45.003 18.566 -3.367 1.651  0.121  O1A 9GB 7  
9GB O2A O3  O 0 1 N N N 24.536 47.410 19.104 -2.807 -0.541 1.461  O2A 9GB 8  
9GB O1  O4  O 0 1 N N N 25.063 46.634 16.761 -1.094 0.398  -0.299 O1  9GB 9  
9GB C1  C5  C 0 1 N N N 26.488 46.813 16.778 -0.211 -0.700 -0.537 C1  9GB 10 
9GB C3  C6  C 0 1 N N N 27.589 47.635 14.622 2.215  -0.735 -0.262 C3  9GB 11 
9GB C7  C7  C 0 1 N N N 30.509 47.357 14.573 5.409  1.317  0.237  C7  9GB 12 
9GB H1  H1  H 0 1 N N N 26.993 45.680 14.948 1.306  0.653  -1.504 H1  9GB 13 
9GB H2  H2  H 0 1 N N N 27.594 49.178 16.122 1.906  -1.528 1.695  H2  9GB 14 
9GB H3  H3  H 0 1 N N N 29.070 49.121 15.099 1.145  -2.464 0.386  H3  9GB 15 
9GB H4  H4  H 0 1 N N N 27.537 49.777 14.429 2.907  -2.546 0.631  H4  9GB 16 
9GB H5  H5  H 0 1 N N N 27.611 47.985 12.498 3.604  0.281  -1.524 H5  9GB 17 
9GB H6  H6  H 0 1 N N N 27.752 46.259 12.974 4.305  -1.043 -0.563 H6  9GB 18 
9GB H7  H7  H 0 1 N N N 30.057 46.603 12.584 3.297  1.617  0.543  H7  9GB 19 
9GB H8  H8  H 0 1 N N N 29.915 48.386 12.751 3.999  0.293  1.503  H8  9GB 20 
9GB H9  H9  H 0 1 N N N 23.706 44.453 18.476 -4.311 1.613  0.324  H9  9GB 21 
9GB H10 H10 H 0 1 N N N 23.796 47.981 19.273 -2.408 -0.065 2.202  H10 9GB 22 
9GB H11 H11 H 0 1 N N N 26.943 46.054 17.432 -0.568 -1.275 -1.391 H11 9GB 23 
9GB H12 H12 H 0 1 N N N 26.725 47.817 17.161 -0.180 -1.340 0.345  H12 9GB 24 
9GB H13 H13 H 0 1 N N N 31.581 47.464 14.352 5.414  1.812  -0.734 H13 9GB 25 
9GB H14 H14 H 0 1 N N N 30.188 48.174 15.236 5.697  2.030  1.009  H14 9GB 26 
9GB H15 H15 H 0 1 N N N 30.331 46.391 15.069 6.115  0.488  0.226  H15 9GB 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 
9GB C6  C5  SING N N 1  
9GB C6  C7  SING N N 2  
9GB C5  C3  SING N N 3  
9GB C3  C4  SING N N 4  
9GB C3  C2  DOUB N E 5  
9GB C2  C1  SING N N 6  
9GB O1  C1  SING N N 7  
9GB O1  PA  SING N N 8  
9GB O3A PA  DOUB N N 9  
9GB PA  O1A SING N N 10 
9GB PA  O2A SING N N 11 
9GB C2  H1  SING N N 12 
9GB C4  H2  SING N N 13 
9GB C4  H3  SING N N 14 
9GB C4  H4  SING N N 15 
9GB C5  H5  SING N N 16 
9GB C5  H6  SING N N 17 
9GB C6  H7  SING N N 18 
9GB C6  H8  SING N N 19 
9GB O1A H9  SING N N 20 
9GB O2A H10 SING N N 21 
9GB C1  H11 SING N N 22 
9GB C1  H12 SING N N 23 
9GB C7  H13 SING N N 24 
9GB C7  H14 SING N N 25 
9GB C7  H15 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 
9GB InChI            InChI                1.03  "InChI=1S/C7H15O4P/c1-3-4-7(2)5-6-11-12(8,9)10/h5H,3-4,6H2,1-2H3,(H2,8,9,10)/b7-5+" 
9GB InChIKey         InChI                1.03  QFTXOINSFIOLQI-FNORWQNLSA-N                                                         
9GB SMILES_CANONICAL CACTVS               3.385 "CCCC(/C)=C/CO[P](O)(O)=O"                                                          
9GB SMILES           CACTVS               3.385 "CCCC(C)=CCO[P](O)(O)=O"                                                            
9GB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC/C(=C/COP(=O)(O)O)/C"                                                           
9GB SMILES           "OpenEye OEToolkits" 2.0.6 "CCCC(=CCOP(=O)(O)O)C"                                                              
# 
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 
9GB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(~{E})-3-methylhex-2-enyl] dihydrogen 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 
9GB "Create component" 2017-05-18 RCSB 
9GB "Initial release"  2017-11-15 RCSB 
# 
