data_GD8 # _chem_comp.id GD8 _chem_comp.name "(1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H17 O2 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-15 _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 164.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GD8 _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 2WFZ _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 GD8 C7 C7 C 0 1 N N N 5.492 68.541 62.992 3.038 -0.385 0.684 C7 GD8 1 GD8 C4 C4 C 0 1 N N N 4.525 67.529 63.610 1.754 -0.378 -0.149 C4 GD8 2 GD8 C6 C6 C 0 1 N N N 5.185 66.876 64.820 2.070 0.098 -1.568 C6 GD8 3 GD8 C5 C5 C 0 1 N N N 3.289 68.267 64.100 1.173 -1.792 -0.202 C5 GD8 4 GD8 C2 C2 C 0 1 N N R 4.135 66.468 62.526 0.737 0.569 0.492 C2 GD8 5 GD8 C3 C3 C 0 1 N N N 3.961 67.218 61.176 1.318 1.983 0.545 C3 GD8 6 GD8 O2 O2 O 0 1 N N N 5.116 65.380 62.495 -0.462 0.576 -0.286 O2 GD8 7 GD8 P P P 0 1 N N S 5.187 63.940 61.644 -1.894 0.137 0.306 P GD8 8 GD8 C1 C1 C 0 1 N N N 5.454 62.701 62.918 -3.161 0.286 -0.995 C1 GD8 9 GD8 O1 O1 O 0 1 N N N 3.960 63.609 60.857 -1.827 -1.266 0.772 O1 GD8 10 GD8 H7 H7 H 0 1 N N N 5.724 69.324 63.729 3.452 0.622 0.721 H7 GD8 11 GD8 H7A H7A H 0 1 N N N 6.420 68.029 62.697 2.813 -0.724 1.695 H7A GD8 12 GD8 H7B H7B H 0 1 N N N 5.027 68.998 62.106 3.763 -1.059 0.227 H7B GD8 13 GD8 H6 H6 H 0 1 N N N 6.254 66.719 64.615 2.795 -0.576 -2.025 H6 GD8 14 GD8 H6A H6A H 0 1 N N N 5.072 67.531 65.697 1.155 0.103 -2.161 H6A GD8 15 GD8 H6B H6B H 0 1 N N N 4.704 65.907 65.021 2.484 1.105 -1.531 H6B GD8 16 GD8 H5 H5 H 0 1 N N N 3.373 68.445 65.182 0.948 -2.130 0.810 H5 GD8 17 GD8 H5A H5A H 0 1 N N N 3.205 69.230 63.575 0.258 -1.786 -0.795 H5A GD8 18 GD8 H5B H5B H 0 1 N N N 2.395 67.659 63.897 1.898 -2.466 -0.658 H5B GD8 19 GD8 H2 H2 H 0 1 N N N 3.180 65.974 62.760 0.512 0.230 1.503 H2 GD8 20 GD8 H3 H3 H 0 1 N N N 3.920 68.302 61.361 0.593 2.657 1.001 H3 GD8 21 GD8 H3A H3A H 0 1 N N N 4.813 66.990 60.518 2.233 1.977 1.138 H3A GD8 22 GD8 H3B H3B H 0 1 N N N 3.027 66.893 60.694 1.543 2.322 -0.467 H3B GD8 23 GD8 H1 H1 H 0 1 N N N 5.509 61.704 62.455 -2.900 -0.362 -1.832 H1 GD8 24 GD8 H1A H1A H 0 1 N N N 6.397 62.913 63.444 -4.130 -0.011 -0.595 H1A GD8 25 GD8 H1B H1B H 0 1 N N N 4.620 62.727 63.635 -3.211 1.319 -1.338 H1B GD8 26 GD8 H1P H1P H 0 1 N N N 6.207 64.012 60.658 -2.234 0.982 1.396 H1P GD8 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 GD8 C7 C4 SING N N 1 GD8 C4 C6 SING N N 2 GD8 C4 C5 SING N N 3 GD8 C4 C2 SING N N 4 GD8 C2 C3 SING N N 5 GD8 C2 O2 SING N N 6 GD8 O2 P SING N N 7 GD8 P C1 SING N N 8 GD8 P O1 DOUB N N 9 GD8 C7 H7 SING N N 10 GD8 C7 H7A SING N N 11 GD8 C7 H7B SING N N 12 GD8 C6 H6 SING N N 13 GD8 C6 H6A SING N N 14 GD8 C6 H6B SING N N 15 GD8 C5 H5 SING N N 16 GD8 C5 H5A SING N N 17 GD8 C5 H5B SING N N 18 GD8 C2 H2 SING N N 19 GD8 C3 H3 SING N N 20 GD8 C3 H3A SING N N 21 GD8 C3 H3B SING N N 22 GD8 C1 H1 SING N N 23 GD8 C1 H1A SING N N 24 GD8 C1 H1B SING N N 25 GD8 P H1P 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 GD8 SMILES ACDLabs 10.04 "O=P(OC(C)C(C)(C)C)C" GD8 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O[P@@H](C)=O)C(C)(C)C" GD8 SMILES CACTVS 3.341 "C[CH](O[PH](C)=O)C(C)(C)C" GD8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(C)(C)C)O[P@H](=O)C" GD8 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C)(C)C)OP(=O)C" GD8 InChI InChI 1.03 "InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1" GD8 InChIKey InChI 1.03 QZUGWOMGKDLYKO-ZCFIWIBFSA-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 GD8 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-1,2,2-trimethylpropyl (S)-methylphosphinate" GD8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-2,2-dimethyl-3-methylphosphonoyloxy-butane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GD8 "Create component" 2009-04-15 EBI GD8 "Modify descriptor" 2011-06-04 RCSB #