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 #