data_FV1 # _chem_comp.id FV1 _chem_comp.name "dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 O7 P V" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-07 _chem_comp.pdbx_modified_date 2011-07-15 _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 238.007 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FV1 _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 3QVF _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 FV1 O O O 0 1 N N N -0.182 27.349 41.289 3.234 1.409 0.034 O FV1 1 FV1 P P P 0 1 N N N -1.349 29.480 39.851 0.851 -0.040 -0.100 P FV1 2 FV1 V V V 0 1 N N N -3.961 28.482 38.118 -2.039 0.096 0.041 V FV1 3 FV1 C1 C1 C 0 1 N N R -1.178 28.423 41.299 2.346 0.701 -0.835 C1 FV1 4 FV1 O1 O1 O 0 1 N N N -3.872 26.551 38.108 -2.234 -1.667 -0.448 O1 FV1 5 FV1 C2 C2 C 0 1 N N S 0.062 28.369 42.224 3.703 0.135 -0.413 C2 FV1 6 FV1 O2 O2 O 0 1 N N N -3.694 29.308 36.408 -3.438 1.079 -0.638 O2 FV1 7 FV1 C3 C3 C 0 1 N N N 1.210 29.405 42.134 3.714 -1.015 0.597 C3 FV1 8 FV1 O3 O3 O 0 1 N N N -5.689 29.212 38.927 -2.032 0.208 1.620 O3 FV1 9 FV1 O1P O1P O 0 1 N N N 0.008 29.730 39.221 0.924 0.059 1.375 O1P FV1 10 FV1 O2P O2P O 0 1 N N N -2.159 28.702 38.814 -0.452 0.746 -0.627 O2P FV1 11 FV1 O3P O3P O 0 1 N N N -2.150 30.739 40.342 0.753 -1.589 -0.530 O3P FV1 12 FV1 H1 H1 H 0 1 N N N -2.256 28.564 41.465 2.241 1.062 -1.858 H1 FV1 13 FV1 HO1 HO1 H 0 1 N N N -4.693 26.197 37.785 -2.246 -1.811 -1.404 HO1 FV1 14 FV1 H2 H2 H 0 1 N N N 0.253 28.387 43.307 4.500 0.120 -1.156 H2 FV1 15 FV1 HO2 HO2 H 0 1 N N N -4.506 29.287 35.915 -4.307 0.792 -0.328 HO2 FV1 16 FV1 H3 H3 H 0 1 N N N 1.161 30.083 42.999 3.199 -0.704 1.506 H3 FV1 17 FV1 H3A H3A H 0 1 N N N 2.177 28.881 42.133 3.205 -1.879 0.169 H3A FV1 18 FV1 H3B H3B H 0 1 N N N 1.107 29.987 41.206 4.744 -1.280 0.835 H3B FV1 19 FV1 HO3P HO3P H 0 0 N N N -1.645 31.524 40.166 0.702 -1.729 -1.485 HO3P FV1 20 # 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 FV1 O C1 SING N N 1 FV1 O C2 SING N N 2 FV1 P O3P SING N N 3 FV1 P C1 SING N N 4 FV1 V O2P SING N N 5 FV1 V O3 DOUB N N 6 FV1 C1 C2 SING N N 7 FV1 C1 H1 SING N N 8 FV1 O1 V SING N N 9 FV1 O1 HO1 SING N N 10 FV1 C2 H2 SING N N 11 FV1 O2 V SING N N 12 FV1 O2 HO2 SING N N 13 FV1 C3 C2 SING N N 14 FV1 C3 H3 SING N N 15 FV1 C3 H3A SING N N 16 FV1 C3 H3B SING N N 17 FV1 O1P P DOUB N N 18 FV1 O2P P SING N N 19 FV1 O3P HO3P SING N N 20 # 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 FV1 SMILES ACDLabs 12.01 "O=[V](OP(=O)(O)C1OC1C)(O)O" FV1 SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1O[C@@H]1[P](O)(=O)O[V](O)(O)=O" FV1 SMILES CACTVS 3.370 "C[CH]1O[CH]1[P](O)(=O)O[V](O)(O)=O" FV1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@H]1[C@H](O1)[P@](=O)(O)O[V](=O)(O)O" FV1 SMILES "OpenEye OEToolkits" 1.7.2 "CC1C(O1)P(=O)(O)O[V](=O)(O)O" FV1 InChI InChI 1.03 "InChI=1S/C3H7O4P.2H2O.O.V/c1-2-3(7-2)8(4,5)6;;;;/h2-3H,1H3,(H2,4,5,6);2*1H2;;/q;;;;+3/p-3/t2-,3+;;;;/m0..../s1" FV1 InChIKey InChI 1.03 NKJNPQRWDUSUDP-VKZMHLLXSA-K # 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 FV1 "SYSTEMATIC NAME" ACDLabs 12.01 "dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium" FV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[[(2R,3S)-3-methyloxiran-2-yl]-oxidanyl-phosphoryl]oxy-bis(oxidanyl)-oxidanylidene-vanadium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FV1 "Create component" 2011-03-07 RCSB FV1 "Modify formula" 2011-05-27 RCSB FV1 "Modify descriptor" 2011-06-04 RCSB #