data_PSK # _chem_comp.id PSK _chem_comp.name "[(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID" _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 2006-06-06 _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 194.165 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PSK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 PSK CAA CAA C 0 1 N N N 45.446 51.438 15.478 4.665 0.830 -0.731 CAA PSK 1 PSK CAJ CAJ C 0 1 N N N 44.920 51.346 14.048 3.617 -0.284 -0.692 CAJ PSK 2 PSK CAQ CAQ C 0 1 N N S 43.389 51.518 13.938 2.281 0.288 -0.216 CAQ PSK 3 PSK OAG OAG O 0 1 N N N 42.710 51.027 15.145 2.408 0.735 1.135 OAG PSK 4 PSK CAP CAP C 0 1 N N R 42.804 50.770 12.721 1.204 -0.796 -0.296 CAP PSK 5 PSK CAB CAB C 0 1 N N N 41.352 51.271 12.356 1.537 -1.919 0.688 CAB PSK 6 PSK CAN CAN C 0 1 N N N 43.723 50.752 11.471 -0.135 -0.200 0.055 CAN PSK 7 PSK OAE OAE O 0 1 N N N 44.595 51.577 11.245 -0.195 0.784 0.752 OAE PSK 8 PSK CAL CAL C 0 1 N N N 43.491 49.649 10.508 -1.401 -0.834 -0.464 CAL PSK 9 PSK P1 P1 P 0 1 N N S 44.859 48.481 10.433 -2.841 0.112 0.131 P1 PSK 10 PSK OAH OAH O 0 1 N N N 45.323 47.996 11.859 -2.752 1.506 -0.357 OAH PSK 11 PSK OAF OAF O 0 1 N N N 44.417 47.348 9.568 -4.193 -0.565 -0.423 OAF PSK 12 PSK HAA1 1HAA H 0 0 N N N 46.546 51.460 15.464 4.339 1.612 -1.417 HAA1 PSK 13 PSK HAA2 2HAA H 0 0 N N N 45.067 52.357 15.950 4.785 1.251 0.268 HAA2 PSK 14 PSK HAA3 3HAA H 0 0 N N N 45.104 50.563 16.051 5.617 0.423 -1.070 HAA3 PSK 15 PSK HAJ1 1HAJ H 0 0 N N N 45.182 50.354 13.651 3.497 -0.705 -1.691 HAJ1 PSK 16 PSK HAJ2 2HAJ H 0 0 N N N 45.380 52.168 13.480 3.943 -1.065 -0.006 HAJ2 PSK 17 PSK HAQ HAQ H 0 1 N N N 43.215 52.597 13.817 1.998 1.128 -0.851 HAQ PSK 18 PSK HOAG HOAG H 0 0 N N N 43.344 50.921 15.845 2.658 -0.037 1.662 HOAG PSK 19 PSK HAP HAP H 0 1 N N N 42.736 49.723 13.050 1.168 -1.198 -1.309 HAP PSK 20 PSK HAB1 1HAB H 0 0 N N N 40.762 51.388 13.277 2.505 -2.349 0.434 HAB1 PSK 21 PSK HAB2 2HAB H 0 0 N N N 41.418 52.239 11.838 1.572 -1.516 1.700 HAB2 PSK 22 PSK HAB3 3HAB H 0 0 N N N 40.865 50.535 11.699 0.770 -2.691 0.631 HAB3 PSK 23 PSK HAL1 1HAL H 0 0 N N N 43.355 50.086 9.508 -1.389 -0.830 -1.554 HAL1 PSK 24 PSK HAL2 2HAL H 0 0 N N N 42.602 49.096 10.846 -1.467 -1.861 -0.105 HAL2 PSK 25 PSK HP1 HP1 H 0 1 N N N 46.006 49.111 9.881 -2.857 0.107 1.551 HP1 PSK 26 PSK HOAF HOAF H 0 0 N N N 44.323 47.651 8.672 -4.929 -0.036 -0.086 HOAF PSK 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 PSK CAA CAJ SING N N 1 PSK CAA HAA1 SING N N 2 PSK CAA HAA2 SING N N 3 PSK CAA HAA3 SING N N 4 PSK CAJ CAQ SING N N 5 PSK CAJ HAJ1 SING N N 6 PSK CAJ HAJ2 SING N N 7 PSK CAQ OAG SING N N 8 PSK CAQ CAP SING N N 9 PSK CAQ HAQ SING N N 10 PSK OAG HOAG SING N N 11 PSK CAP CAB SING N N 12 PSK CAP CAN SING N N 13 PSK CAP HAP SING N N 14 PSK CAB HAB1 SING N N 15 PSK CAB HAB2 SING N N 16 PSK CAB HAB3 SING N N 17 PSK CAN OAE DOUB N N 18 PSK CAN CAL SING N N 19 PSK CAL P1 SING N N 20 PSK CAL HAL1 SING N N 21 PSK CAL HAL2 SING N N 22 PSK P1 OAH DOUB N N 23 PSK P1 OAF SING N N 24 PSK P1 HP1 SING N N 25 PSK OAF HOAF 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 PSK SMILES ACDLabs 10.04 "O=C(C(C(O)CC)C)CP(=O)O" PSK SMILES_CANONICAL CACTVS 3.341 "CC[C@H](O)[C@@H](C)C(=O)C[P@H](O)=O" PSK SMILES CACTVS 3.341 "CC[CH](O)[CH](C)C(=O)C[PH](O)=O" PSK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H]([C@@H](C)C(=O)C[P@@H](=O)O)O" PSK SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C(C)C(=O)CP(=O)O)O" PSK InChI InChI 1.03 "InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1" PSK InChIKey InChI 1.03 UXHVQAJQXZWLAW-RITPCOANSA-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 PSK "SYSTEMATIC NAME" ACDLabs 10.04 "(S)-[(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid" PSK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,4S)-4-hydroxy-3-methyl-2-oxo-hexyl]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 PSK "Create component" 2006-06-06 RCSB PSK "Modify descriptor" 2011-06-04 RCSB #