data_K8P # _chem_comp.id K8P _chem_comp.name "[(2~{R},3~{R})-2,3-bis(oxidanyl)-3-[[(2~{S})-3-oxidanylidenepent-4-en-2-yl]amino]propyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-11 _chem_comp.pdbx_modified_date 2019-05-11 _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 269.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8P _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 5LNW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 K8P "O1'" O1 O 0 1 N N N 14.648 -31.824 -10.034 0.602 -2.229 -0.272 "O1'" K8P 1 K8P "C1'" C1 C 0 1 N N R 13.652 -31.118 -10.787 0.855 -0.854 0.024 "C1'" K8P 2 K8P "C2'" C2 C 0 1 N N R 12.240 -31.596 -10.393 -0.286 0.004 -0.525 "C2'" K8P 3 K8P "O'" O2 O 0 1 N N N 12.187 -33.024 -10.344 0.023 1.386 -0.332 "O'" K8P 4 K8P "C3'" C3 C 0 1 N N N 11.099 -31.058 -11.268 -1.582 -0.337 0.214 "C3'" K8P 5 K8P O4P O3 O 0 1 N N N 10.426 -29.992 -10.586 -2.669 0.379 -0.376 O4P K8P 6 K8P P P1 P 0 1 N N N 9.010 -30.120 -9.806 -4.186 0.260 0.150 P K8P 7 K8P O2P O4 O 0 1 N N N 7.908 -29.403 -10.543 -4.233 0.576 1.595 O2P K8P 8 K8P O1P O5 O 0 1 N N N 9.158 -29.430 -8.464 -5.117 1.297 -0.657 O1P K8P 9 K8P O3P O6 O 0 1 N N N 8.625 -31.569 -9.610 -4.720 -1.240 -0.089 O3P K8P 10 K8P N2 N1 N 0 0 N N N 13.994 -31.286 -12.217 2.120 -0.444 -0.599 N2 K8P 11 K8P C2 C4 C 0 1 N N S 14.768 -30.074 -12.568 3.236 -0.555 0.350 C2 K8P 12 K8P C1 C5 C 0 1 N N N 16.280 -30.304 -12.623 3.772 -1.987 0.343 C1 K8P 13 K8P C3 C6 C 0 1 N N N 14.307 -29.529 -13.898 4.334 0.395 -0.052 C3 K8P 14 K8P O3C O7 O 0 0 N N N 15.099 -28.910 -14.597 4.332 0.891 -1.160 O3C K8P 15 K8P C4 C7 C 0 1 N N N 12.905 -29.721 -14.345 5.402 0.720 0.893 C4 K8P 16 K8P C5 C8 C 0 1 N N N 12.387 -29.090 -15.392 6.375 1.562 0.537 C5 K8P 17 K8P H1 H1 H 0 1 N N N 14.463 -31.740 -9.106 0.530 -2.421 -1.217 H1 K8P 18 K8P H2 H2 H 0 1 N N N 13.717 -30.047 -10.543 0.923 -0.722 1.104 H2 K8P 19 K8P H3 H3 H 0 1 N N N 12.057 -31.219 -9.376 -0.411 -0.195 -1.589 H3 K8P 20 K8P H4 H4 H 0 1 N N N 12.896 -33.349 -9.801 0.147 1.636 0.594 H4 K8P 21 K8P H5 H5 H 0 1 N N N 10.384 -31.868 -11.475 -1.770 -1.408 0.141 H5 K8P 22 K8P H6 H6 H 0 1 N N N 11.512 -30.682 -12.216 -1.487 -0.054 1.262 H6 K8P 23 K8P H7 H7 H 0 1 N N N 8.532 -28.718 -8.402 -6.046 1.280 -0.391 H7 K8P 24 K8P H8 H8 H 0 1 N N N 7.769 -31.724 -9.992 -4.718 -1.515 -1.016 H8 K8P 25 K8P H9 H9 H 0 1 N N N 13.165 -31.347 -12.772 2.054 0.491 -0.971 H9 K8P 26 K8P H11 H11 H 0 1 N N N 14.575 -29.308 -11.803 2.886 -0.303 1.352 H11 K8P 27 K8P H12 H12 H 0 1 N N N 16.626 -30.702 -11.658 4.121 -2.239 -0.659 H12 K8P 28 K8P H13 H13 H 0 1 N N N 16.512 -31.025 -13.421 4.600 -2.069 1.047 H13 K8P 29 K8P H14 H14 H 0 1 N N N 16.788 -29.351 -12.831 2.977 -2.675 0.633 H14 K8P 30 K8P H15 H15 H 0 1 N N N 12.277 -30.405 -13.793 5.404 0.280 1.879 H15 K8P 31 K8P H16 H16 H 0 1 N N N 11.360 -29.266 -15.675 6.374 2.002 -0.449 H16 K8P 32 K8P H17 H17 H 0 1 N N N 12.993 -28.400 -15.961 7.164 1.802 1.234 H17 K8P 33 # # 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 K8P C5 C4 DOUB N N 1 K8P O3C C3 DOUB N N 2 K8P C4 C3 SING N N 3 K8P C3 C2 SING N N 4 K8P C1 C2 SING N N 5 K8P C2 N2 SING N N 6 K8P N2 "C1'" SING N N 7 K8P "C3'" O4P SING N N 8 K8P "C3'" "C2'" SING N N 9 K8P "C1'" "C2'" SING N N 10 K8P "C1'" "O1'" SING N N 11 K8P O4P P SING N N 12 K8P O2P P DOUB N N 13 K8P "C2'" "O'" SING N N 14 K8P P O3P SING N N 15 K8P P O1P SING N N 16 K8P "O1'" H1 SING N N 17 K8P "C1'" H2 SING N N 18 K8P "C2'" H3 SING N N 19 K8P "O'" H4 SING N N 20 K8P "C3'" H5 SING N N 21 K8P "C3'" H6 SING N N 22 K8P O1P H7 SING N N 23 K8P O3P H8 SING N N 24 K8P N2 H9 SING N N 25 K8P C2 H11 SING N N 26 K8P C1 H12 SING N N 27 K8P C1 H13 SING N N 28 K8P C1 H14 SING N N 29 K8P C4 H15 SING N N 30 K8P C5 H16 SING N N 31 K8P C5 H17 SING N N 32 # # 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 K8P InChI InChI 1.03 "InChI=1S/C8H16NO7P/c1-3-6(10)5(2)9-8(12)7(11)4-16-17(13,14)15/h3,5,7-9,11-12H,1,4H2,2H3,(H2,13,14,15)/t5-,7+,8+/m0/s1" K8P InChIKey InChI 1.03 UJGBYPNOGNUCKJ-UIISKDMLSA-N K8P SMILES_CANONICAL CACTVS 3.385 "C[C@H](N[C@H](O)[C@H](O)CO[P](O)(O)=O)C(=O)C=C" K8P SMILES CACTVS 3.385 "C[CH](N[CH](O)[CH](O)CO[P](O)(O)=O)C(=O)C=C" K8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](C(=O)C=C)N[C@@H]([C@@H](COP(=O)(O)O)O)O" K8P SMILES "OpenEye OEToolkits" 2.0.5 "CC(C(=O)C=C)NC(C(COP(=O)(O)O)O)O" # _pdbx_chem_comp_identifier.comp_id K8P _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{R})-2,3-bis(oxidanyl)-3-[[(2~{S})-3-oxidanylidenepent-4-en-2-yl]amino]propyl] 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 K8P "Create component" 2016-08-11 EBI K8P "Initial release" 2017-01-18 RCSB K8P "Modify atom id" 2019-05-10 EBI K8P "Modify atom id" 2019-05-11 EBI ##