data_PMV # _chem_comp.id PMV _chem_comp.name "(3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PHOSPHOMEVALONATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-30 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 228.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 PMV OP2 OP2 O 0 1 N N N 14.482 24.483 3.236 3.630 -1.038 1.138 OP2 PMV 1 PMV P P P 0 1 N N N 15.925 25.014 3.714 3.384 0.020 -0.050 P PMV 2 PMV OP3 OP3 O 0 1 N N N 15.765 26.601 3.937 4.497 1.181 0.026 OP3 PMV 3 PMV OP1 OP1 O 0 1 N N N 17.009 24.661 2.769 3.481 -0.673 -1.355 OP1 PMV 4 PMV O5 O5 O 0 1 N N N 16.182 24.372 5.167 1.919 0.669 0.105 O5 PMV 5 PMV C5 C5 C 0 1 N N N 15.269 24.608 6.241 0.714 -0.088 -0.025 C5 PMV 6 PMV C4 C4 C 0 1 N N N 15.906 24.143 7.552 -0.491 0.832 0.179 C4 PMV 7 PMV C3 C3 C 0 1 N N R 14.954 24.235 8.748 -1.781 0.022 0.041 C3 PMV 8 PMV O3A O3A O 0 1 N N N 15.646 23.726 9.890 -1.856 -0.938 1.096 O3A PMV 9 PMV C3A C3A C 0 1 N N N 13.682 23.416 8.520 -1.787 -0.702 -1.308 C3A PMV 10 PMV C2 C2 C 0 1 N N N 14.562 25.691 9.011 -2.985 0.962 0.120 C2 PMV 11 PMV C1 C1 C 0 1 N N N 15.746 26.530 9.495 -4.256 0.163 -0.016 C1 PMV 12 PMV O2 O2 O 0 1 N N N 16.617 26.020 10.198 -5.446 0.783 0.024 O2 PMV 13 PMV O1 O1 O 0 1 N N N 15.846 27.713 9.174 -4.204 -1.035 -0.162 O1 PMV 14 PMV HOP2 HOP2 H 0 0 N N N 13.916 24.378 3.992 3.581 -0.653 2.024 HOP2 PMV 15 PMV HOP3 HOP3 H 0 0 N N N 15.733 26.789 4.868 5.405 0.861 -0.060 HOP3 PMV 16 PMV H51 1H5 H 0 1 N N N 15.042 25.683 6.302 0.669 -0.531 -1.019 H51 PMV 17 PMV H52 2H5 H 0 1 N N N 14.337 24.050 6.064 0.699 -0.878 0.726 H52 PMV 18 PMV H41 1H4 H 0 1 N N N 16.211 23.093 7.434 -0.445 1.276 1.174 H41 PMV 19 PMV H42 2H4 H 0 1 N N N 16.759 24.806 7.758 -0.476 1.622 -0.572 H42 PMV 20 PMV HO3A HO3A H 0 0 N N N 16.565 23.613 9.679 -1.857 -0.550 1.982 HO3A PMV 21 PMV H3A1 1H3A H 0 0 N N N 13.194 23.219 9.486 -0.929 -1.372 -1.364 H3A1 PMV 22 PMV H3A2 2H3A H 0 0 N N N 12.996 23.978 7.870 -2.706 -1.279 -1.406 H3A2 PMV 23 PMV H3A3 3H3A H 0 0 N N N 13.942 22.461 8.040 -1.730 0.031 -2.113 H3A3 PMV 24 PMV H21 1H2 H 0 1 N N N 14.184 26.127 8.074 -2.981 1.477 1.081 H21 PMV 25 PMV H22 2H2 H 0 1 N N N 13.796 25.699 9.800 -2.928 1.694 -0.685 H22 PMV 26 PMV HO2 HO2 H 0 1 N N N 17.282 26.668 10.399 -6.233 0.229 -0.067 HO2 PMV 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 PMV OP2 P SING N N 1 PMV OP2 HOP2 SING N N 2 PMV P OP1 DOUB N N 3 PMV P OP3 SING N N 4 PMV P O5 SING N N 5 PMV OP3 HOP3 SING N N 6 PMV O5 C5 SING N N 7 PMV C5 C4 SING N N 8 PMV C5 H51 SING N N 9 PMV C5 H52 SING N N 10 PMV C4 C3 SING N N 11 PMV C4 H41 SING N N 12 PMV C4 H42 SING N N 13 PMV C3 C3A SING N N 14 PMV C3 C2 SING N N 15 PMV C3 O3A SING N N 16 PMV O3A HO3A SING N N 17 PMV C3A H3A1 SING N N 18 PMV C3A H3A2 SING N N 19 PMV C3A H3A3 SING N N 20 PMV C2 C1 SING N N 21 PMV C2 H21 SING N N 22 PMV C2 H22 SING N N 23 PMV C1 O1 DOUB N N 24 PMV C1 O2 SING N N 25 PMV O2 HO2 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 PMV SMILES ACDLabs 10.04 "O=P(O)(O)OCCC(O)(C)CC(=O)O" PMV SMILES_CANONICAL CACTVS 3.341 "C[C@@](O)(CCO[P](O)(O)=O)CC(O)=O" PMV SMILES CACTVS 3.341 "C[C](O)(CCO[P](O)(O)=O)CC(O)=O" PMV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@](CCOP(=O)(O)O)(CC(=O)O)O" PMV SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCOP(=O)(O)O)(CC(=O)O)O" PMV InChI InChI 1.03 "InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1" PMV InChIKey InChI 1.03 OKZYCXHTTZZYSK-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 PMV "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid" PMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-hydroxy-3-methyl-5-phosphonooxy-pentanoic 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 PMV "Create component" 2007-04-30 RCSB PMV "Modify descriptor" 2011-06-04 RCSB PMV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PMV _pdbx_chem_comp_synonyms.name PHOSPHOMEVALONATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##