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 #