data_GD7 # _chem_comp.id GD7 _chem_comp.name "(1R)-1,2,2-TRIMETHYLPROPYL (R)-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 2006-07-27 _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 GD7 _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 GD7 C1 C1 C 0 1 N N N 25.139 -9.777 45.781 -2.295 -0.631 1.301 C1 GD7 1 GD7 C2 C2 C 0 1 N N N 24.931 -10.522 48.194 -2.909 0.316 -0.928 C2 GD7 2 GD7 C3 C3 C 0 1 N N N 22.891 -9.833 46.899 -1.389 -1.662 -0.787 C3 GD7 3 GD7 C4 C4 C 0 1 N N N 26.067 -7.740 47.845 -0.990 1.901 0.618 C4 GD7 4 GD7 C5 C5 C 0 1 N N R 24.552 -8.072 47.604 -0.584 0.586 -0.053 C5 GD7 5 GD7 C6 C6 C 0 1 N N N 24.389 -9.550 47.115 -1.795 -0.348 -0.117 C6 GD7 6 GD7 C7 C7 C 0 1 N N N 22.905 -5.359 48.401 3.105 -0.956 0.624 C7 GD7 7 GD7 OH OH O 0 1 N N N 24.038 -7.167 46.588 0.456 -0.034 0.705 OH GD7 8 GD7 P1 P1 P 0 1 N N R 24.094 -5.593 47.078 1.727 -0.169 -0.274 P1 GD7 9 GD7 O11 O11 O 0 1 N N N 23.616 -4.689 45.982 2.142 1.175 -0.733 O11 GD7 10 GD7 H11 1H1 H 0 1 N N N 25.704 -10.719 45.834 -2.584 0.305 1.778 H11 GD7 11 GD7 H12 2H1 H 0 1 N N N 25.833 -8.942 45.604 -3.158 -1.297 1.255 H12 GD7 12 GD7 H13 3H1 H 0 1 N N N 24.413 -9.831 44.956 -1.502 -1.104 1.879 H13 GD7 13 GD7 H21 1H2 H 0 1 N N N 24.217 -10.577 49.029 -2.552 0.518 -1.938 H21 GD7 14 GD7 H22 2H2 H 0 1 N N N 25.901 -10.156 48.563 -3.771 -0.349 -0.974 H22 GD7 15 GD7 H23 3H2 H 0 1 N N N 25.059 -11.523 47.756 -3.198 1.253 -0.451 H23 GD7 16 GD7 H31 1H3 H 0 1 N N N 22.772 -10.783 46.358 -0.595 -2.135 -0.209 H31 GD7 17 GD7 H32 2H3 H 0 1 N N N 22.445 -9.017 46.311 -2.251 -2.328 -0.832 H32 GD7 18 GD7 H33 3H3 H 0 1 N N N 22.386 -9.900 47.874 -1.032 -1.460 -1.797 H33 GD7 19 GD7 H41 1H4 H 0 1 N N N 26.527 -8.541 48.443 -0.128 2.566 0.663 H41 GD7 20 GD7 H42 2H4 H 0 1 N N N 26.152 -6.785 48.384 -1.784 2.374 0.040 H42 GD7 21 GD7 H43 3H4 H 0 1 N N N 26.584 -7.662 46.877 -1.346 1.699 1.628 H43 GD7 22 GD7 H5 H5 H 0 1 N N N 23.995 -7.951 48.545 -0.228 0.788 -1.063 H5 GD7 23 GD7 H71 1H7 H 0 1 N N N 22.198 -6.202 48.412 2.800 -1.946 0.963 H71 GD7 24 GD7 H72 2H7 H 0 1 N N N 22.355 -4.421 48.237 3.966 -1.047 -0.038 H72 GD7 25 GD7 H73 3H7 H 0 1 N N N 23.433 -5.311 49.365 3.373 -0.344 1.486 H73 GD7 26 GD7 HP1 HP1 H 0 1 N N N 25.430 -5.303 47.461 1.378 -0.966 -1.396 HP1 GD7 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 GD7 C1 C6 SING N N 1 GD7 C1 H11 SING N N 2 GD7 C1 H12 SING N N 3 GD7 C1 H13 SING N N 4 GD7 C2 C6 SING N N 5 GD7 C2 H21 SING N N 6 GD7 C2 H22 SING N N 7 GD7 C2 H23 SING N N 8 GD7 C3 C6 SING N N 9 GD7 C3 H31 SING N N 10 GD7 C3 H32 SING N N 11 GD7 C3 H33 SING N N 12 GD7 C4 C5 SING N N 13 GD7 C4 H41 SING N N 14 GD7 C4 H42 SING N N 15 GD7 C4 H43 SING N N 16 GD7 C5 C6 SING N N 17 GD7 C5 OH SING N N 18 GD7 C5 H5 SING N N 19 GD7 C7 P1 SING N N 20 GD7 C7 H71 SING N N 21 GD7 C7 H72 SING N N 22 GD7 C7 H73 SING N N 23 GD7 OH P1 SING N N 24 GD7 P1 O11 DOUB N N 25 GD7 P1 HP1 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 GD7 SMILES ACDLabs 10.04 "O=P(OC(C)C(C)(C)C)C" GD7 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O[P@H](C)=O)C(C)(C)C" GD7 SMILES CACTVS 3.341 "C[CH](O[PH](C)=O)C(C)(C)C" GD7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(C)(C)C)O[P@@H](=O)C" GD7 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C)(C)C)OP(=O)C" GD7 InChI InChI 1.03 "InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1" GD7 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 GD7 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-1,2,2-trimethylpropyl (R)-methylphosphinate" GD7 "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 GD7 "Create component" 2006-07-27 RCSB GD7 "Modify descriptor" 2011-06-04 RCSB #