data_KDP # _chem_comp.id KDP _chem_comp.name 2-KETO-DEOXY-GALACTOSE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 258.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDP _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 2V82 _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 KDP OAH OAH O 0 1 N N N 14.894 0.425 -6.924 4.261 1.201 -1.210 OAH KDP 1 KDP PAP PAP P 0 1 N N N 15.971 1.201 -6.184 4.015 0.062 -0.099 PAP KDP 2 KDP OAC OAC O 0 1 N N N 16.286 2.462 -6.960 5.065 -1.139 -0.320 OAC KDP 3 KDP OAG OAG O 0 1 N N N 17.229 0.367 -6.102 4.203 0.640 1.250 OAG KDP 4 KDP OAK OAK O 0 1 N N N 15.480 1.588 -4.691 2.515 -0.505 -0.235 OAK KDP 5 KDP CAI CAI C 0 1 N N N 14.931 0.592 -3.810 1.355 0.293 0.011 CAI KDP 6 KDP CAN CAN C 0 1 N N R 15.793 0.375 -2.558 0.098 -0.551 -0.208 CAN KDP 7 KDP OAD OAD O 0 1 N N N 17.104 0.041 -2.996 0.051 -1.596 0.765 OAD KDP 8 KDP CAO CAO C 0 1 N N R 15.769 1.626 -1.645 -1.142 0.334 -0.067 CAO KDP 9 KDP OAE OAE O 0 1 N N N 17.079 1.963 -1.271 -1.113 0.995 1.199 OAE KDP 10 KDP CAJ CAJ C 0 1 N N N 14.941 1.431 -0.356 -2.400 -0.532 -0.162 CAJ KDP 11 KDP CAM CAM C 0 1 N N N 15.096 2.379 0.856 -3.620 0.352 -0.146 CAM KDP 12 KDP CAL CAL C 0 1 N N N 16.179 2.107 1.944 -4.980 -0.254 -0.228 CAL KDP 13 KDP OAA OAA O 0 1 N N N 16.160 2.677 3.055 -6.070 0.536 -0.214 OAA KDP 14 KDP OAF OAF O 0 1 N N N 17.096 1.321 1.742 -5.104 -1.457 -0.307 OAF KDP 15 KDP OXT OXT O 0 1 N Y N 14.352 3.444 1.075 -3.497 1.551 -0.067 OXT KDP 16 KDP HAH HAH H 0 1 N N N 14.162 0.263 -6.340 4.154 0.892 -2.120 HAH KDP 17 KDP HAC HAC H 0 1 N N N 16.352 3.195 -6.360 5.991 -0.869 -0.252 HAC KDP 18 KDP HAI1 1HAI H 0 0 N N N 13.931 0.921 -3.492 1.375 0.655 1.039 HAI1 KDP 19 KDP HAI2 2HAI H 0 0 N N N 14.893 -0.359 -4.361 1.347 1.142 -0.673 HAI2 KDP 20 KDP HAN HAN H 0 1 N N N 15.396 -0.447 -1.944 0.123 -0.986 -1.207 HAN KDP 21 KDP HAD HAD H 0 1 N N N 17.113 -0.033 -3.943 0.028 -1.282 1.679 HAD KDP 22 KDP HAO HAO H 0 1 N N N 15.294 2.424 -2.234 -1.151 1.076 -0.865 HAO KDP 23 KDP HAE HAE H 0 1 N N N 17.621 2.039 -2.048 -1.104 0.394 1.957 HAE KDP 24 KDP HAJ1 1HAJ H 0 0 N N N 13.888 1.514 -0.664 -2.378 -1.105 -1.089 HAJ1 KDP 25 KDP HAJ2 2HAJ H 0 0 N N N 15.318 0.474 0.033 -2.435 -1.216 0.686 HAJ2 KDP 26 KDP HAA HAA H 0 1 N N N 16.900 2.384 3.574 -6.930 0.097 -0.269 HAA KDP 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 KDP OAH PAP SING N N 1 KDP PAP OAC SING N N 2 KDP PAP OAG DOUB N N 3 KDP PAP OAK SING N N 4 KDP OAK CAI SING N N 5 KDP CAI CAN SING N N 6 KDP CAN OAD SING N N 7 KDP CAN CAO SING N N 8 KDP CAO OAE SING N N 9 KDP CAO CAJ SING N N 10 KDP CAJ CAM SING N N 11 KDP CAM CAL SING N N 12 KDP CAM OXT DOUB N N 13 KDP CAL OAA SING N N 14 KDP CAL OAF DOUB N N 15 KDP OAH HAH SING N N 16 KDP OAC HAC SING N N 17 KDP CAI HAI1 SING N N 18 KDP CAI HAI2 SING N N 19 KDP CAN HAN SING N N 20 KDP OAD HAD SING N N 21 KDP CAO HAO SING N N 22 KDP OAE HAE SING N N 23 KDP CAJ HAJ1 SING N N 24 KDP CAJ HAJ2 SING N N 25 KDP OAA HAA 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 KDP SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)CC(=O)C(=O)O" KDP SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@H](O)CC(=O)C(O)=O" KDP SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)CC(=O)C(O)=O" KDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O" KDP SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O" KDP InChI InChI 1.03 "InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1" KDP InChIKey InChI 1.03 OVPRPPOVAXRCED-NQXXGFSBSA-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 KDP "SYSTEMATIC NAME" ACDLabs 10.04 "3-deoxy-6-O-phosphono-D-threo-hex-2-ulosonic acid" KDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxy-hexanoic 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 KDP "Create component" 2007-08-02 EBI KDP "Modify descriptor" 2011-06-04 RCSB #