data_LI5 # _chem_comp.id LI5 _chem_comp.name "2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 224.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LI5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YCD _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 LI5 O2P O2P O 0 1 N N N 20.873 44.842 60.077 -3.184 -7.302 3.246 O2P LI5 1 LI5 P P P 0 1 N N S 19.992 44.890 61.291 -1.904 -8.284 3.450 P LI5 2 LI5 O1P O1P O 0 1 N N N 20.624 45.470 62.562 -2.220 -9.424 4.382 O1P LI5 3 LI5 O3P O3P O 0 1 N N N 18.625 45.665 60.963 -1.665 -8.793 1.925 O3P LI5 4 LI5 C1 C1 C 0 1 N N N 17.956 46.322 62.054 -1.656 -7.825 0.888 C1 LI5 5 LI5 C2 C2 C 0 1 N N R 18.031 47.851 61.984 -0.743 -8.277 -0.250 C2 LI5 6 LI5 O2 O2 O 0 1 N N N 17.630 48.351 60.697 -1.236 -9.491 -0.807 O2 LI5 7 LI5 C3 C3 C 0 1 N N N 19.413 48.355 62.351 0.729 -8.454 0.141 C3 LI5 8 LI5 C4 C4 C 0 1 N N N 19.647 48.853 63.583 1.632 -8.912 -0.986 C4 LI5 9 LI5 O30 O30 O 0 1 N N N 18.636 48.902 64.460 1.268 -9.169 -2.126 O30 LI5 10 LI5 C30 C30 C 0 1 N N N 20.863 49.305 63.935 3.103 -9.095 -0.681 C30 LI5 11 LI5 O5 O5 O 0 1 N N N 21.878 49.266 63.074 3.818 -9.486 -1.593 O5 LI5 12 LI5 C31 C31 C 0 1 N N N 21.079 49.813 65.159 3.576 -8.790 0.721 C31 LI5 13 LI5 C32 C32 C 0 1 N N N 22.441 50.328 65.572 5.066 -9.039 0.884 C32 LI5 14 LI5 H2P H2P H 0 1 N N N 20.481 44.483 59.290 -4.026 -7.528 3.695 H2P LI5 15 LI5 H11 1H1 H 0 1 N N N 18.340 45.952 63.033 -1.345 -6.860 1.299 H11 LI5 16 LI5 H12 2H1 H 0 1 N N N 16.897 45.982 62.130 -2.680 -7.698 0.518 H12 LI5 17 LI5 H2 H2 H 0 1 N N N 17.308 48.244 62.736 -0.773 -7.520 -1.044 H2 LI5 18 LI5 HO2 HO2 H 0 1 N N N 17.677 49.299 60.654 -2.173 -9.344 -1.009 HO2 LI5 19 LI5 H31 1H3 H 0 1 N N N 19.720 49.118 61.599 0.797 -9.213 0.929 H31 LI5 20 LI5 H32 2H3 H 0 1 N N N 20.148 47.540 62.156 1.113 -7.506 0.530 H32 LI5 21 LI5 H311 1H31 H 0 0 N N N 20.758 49.052 65.908 3.359 -7.743 0.949 H311 LI5 22 LI5 H312 2H31 H 0 0 N N N 20.338 50.629 65.328 3.030 -9.431 1.421 H312 LI5 23 LI5 H321 1H32 H 0 0 N N N 22.762 51.089 64.823 5.379 -8.825 1.910 H321 LI5 24 LI5 H322 2H32 H 0 0 N N N 22.620 50.750 66.588 5.648 -8.401 0.210 H322 LI5 25 LI5 H323 3H32 H 0 0 N N N 23.182 49.512 65.403 5.318 -10.081 0.659 H323 LI5 26 LI5 HP1 HP1 H 0 1 N Y N 19.749 43.524 61.595 -0.832 -7.395 3.682 HP1 LI5 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 LI5 O2P P SING N N 1 LI5 O2P H2P SING N N 2 LI5 P O1P DOUB N N 3 LI5 P O3P SING N N 4 LI5 O3P C1 SING N N 5 LI5 C1 C2 SING N N 6 LI5 C1 H11 SING N N 7 LI5 C1 H12 SING N N 8 LI5 C2 O2 SING N N 9 LI5 C2 C3 SING N N 10 LI5 C2 H2 SING N N 11 LI5 O2 HO2 SING N N 12 LI5 C3 C4 SING N N 13 LI5 C3 H31 SING N N 14 LI5 C3 H32 SING N N 15 LI5 C4 O30 DOUB N N 16 LI5 C4 C30 SING N N 17 LI5 C30 O5 DOUB N N 18 LI5 C30 C31 SING N N 19 LI5 C31 C32 SING N N 20 LI5 C31 H311 SING N N 21 LI5 C31 H312 SING N N 22 LI5 C32 H321 SING N N 23 LI5 C32 H322 SING N N 24 LI5 C32 H323 SING N N 25 LI5 HP1 P 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 LI5 SMILES ACDLabs 10.04 "O=P(O)OCC(O)CC(=O)C(=O)CC" LI5 SMILES_CANONICAL CACTVS 3.341 "CCC(=O)C(=O)C[C@@H](O)CO[P@@H](O)=O" LI5 SMILES CACTVS 3.341 "CCC(=O)C(=O)C[CH](O)CO[PH](O)=O" LI5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(=O)C(=O)C[C@H](CO[P@H](=O)O)O" LI5 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(=O)C(=O)CC(COP(=O)O)O" LI5 InChI InChI 1.03 "InChI=1S/C7H13O6P/c1-2-6(9)7(10)3-5(8)4-13-14(11)12/h5,8,14H,2-4H2,1H3,(H,11,12)/t5-/m1/s1" LI5 InChIKey InChI 1.03 PYYIHKXJWNSAKF-RXMQYKEDSA-N # 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 LI5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-hydroxy-4,5-dioxoheptyl hydrogen (R)-phosphonate" LI5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-hydroxy-4,5-dioxo-heptoxy]phosphinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LI5 "Create component" 2005-01-03 RCSB LI5 "Modify descriptor" 2011-06-04 RCSB #