data_DMV # _chem_comp.id DMV _chem_comp.name "2,3-DIHYDROXY-VALERIANIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-29 _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 148.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DMV _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 1QMG _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 DMV C1 C1 C 0 1 N N N 11.189 -2.772 69.791 -0.135 0.102 -1.731 C1 DMV 1 DMV C2 C2 C 0 1 N N R 12.166 -3.927 69.801 0.492 0.655 -0.478 C2 DMV 2 DMV C3 C3 C 0 1 N N R 11.488 -5.260 70.219 -0.135 -0.015 0.745 C3 DMV 3 DMV C32 C32 C 0 1 N N N 10.985 -5.378 71.648 0.104 -1.524 0.678 C32 DMV 4 DMV C4 C4 C 0 1 N N N 10.335 -5.663 69.196 0.501 0.546 2.017 C4 DMV 5 DMV C5 C5 C 0 1 N N N 9.524 -6.859 69.353 -0.126 -0.124 3.241 C5 DMV 6 DMV O11 O11 O 0 1 N N N 10.590 -2.438 70.771 -1.456 0.230 -1.933 O11 DMV 7 DMV O12 O12 O 0 1 N N N 11.001 -2.182 68.766 0.550 -0.456 -2.555 O12 DMV 8 DMV O21 O21 O 0 1 N N N 12.585 -3.959 68.636 1.897 0.396 -0.495 O21 DMV 9 DMV O31 O31 O 0 1 N N N 12.505 -6.244 70.138 -1.540 0.243 0.761 O31 DMV 10 DMV H2 H2 H 0 1 N N N 12.984 -3.794 70.546 0.321 1.731 -0.430 H2 DMV 11 DMV H323 3H32 H 0 0 N N N 10.498 -6.335 71.948 1.176 -1.722 0.665 H323 DMV 12 DMV H322 2H32 H 0 0 N N N 11.820 -5.154 72.351 -0.342 -2.002 1.549 H322 DMV 13 DMV H321 1H32 H 0 0 N N N 10.294 -4.530 71.865 -0.349 -1.925 -0.228 H321 DMV 14 DMV H42 2H4 H 0 1 N N N 9.639 -4.795 69.117 0.330 1.622 2.065 H42 DMV 15 DMV H41 1H4 H 0 1 N N N 10.788 -5.697 68.177 1.573 0.349 2.004 H41 DMV 16 DMV H53 3H5 H 0 1 N N N 8.717 -7.141 68.637 0.327 0.276 4.147 H53 DMV 17 DMV H52 2H5 H 0 1 N N N 10.219 -7.726 69.431 -1.197 0.073 3.253 H52 DMV 18 DMV H51 1H5 H 0 1 N N N 9.070 -6.824 70.371 0.044 -1.199 3.193 H51 DMV 19 DMV H1O H1O H 0 1 N N N 9.976 -1.712 70.764 -1.859 -0.125 -2.738 H1O DMV 20 DMV H21 H21 H 0 1 N N N 13.198 -4.684 68.642 2.004 -0.563 -0.537 H21 DMV 21 DMV H31 H31 H 0 1 N N N 12.090 -7.059 70.393 -1.647 1.203 0.804 H31 DMV 22 # 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 DMV C1 C2 SING N N 1 DMV C1 O11 SING N N 2 DMV C1 O12 DOUB N N 3 DMV C2 C3 SING N N 4 DMV C2 O21 SING N N 5 DMV C2 H2 SING N N 6 DMV C3 C32 SING N N 7 DMV C3 C4 SING N N 8 DMV C3 O31 SING N N 9 DMV C32 H323 SING N N 10 DMV C32 H322 SING N N 11 DMV C32 H321 SING N N 12 DMV C4 C5 SING N N 13 DMV C4 H42 SING N N 14 DMV C4 H41 SING N N 15 DMV C5 H53 SING N N 16 DMV C5 H52 SING N N 17 DMV C5 H51 SING N N 18 DMV O11 H1O SING N N 19 DMV O21 H21 SING N N 20 DMV O31 H31 SING N N 21 # 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 DMV SMILES ACDLabs 10.04 "O=C(O)C(O)C(O)(C)CC" DMV SMILES_CANONICAL CACTVS 3.341 "CC[C@@](C)(O)[C@@H](O)C(O)=O" DMV SMILES CACTVS 3.341 "CC[C](C)(O)[CH](O)C(O)=O" DMV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@](C)([C@H](C(=O)O)O)O" DMV SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)(C(C(=O)O)O)O" DMV InChI InChI 1.03 "InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1" DMV InChIKey InChI 1.03 PDGXJDXVGMHUIR-UJURSFKZSA-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 DMV "SYSTEMATIC NAME" ACDLabs 10.04 "4,5-dideoxy-3-C-methyl-D-erythro-pentonic acid" DMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-2,3-dihydroxy-3-methyl-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 DMV "Create component" 1999-09-29 EBI DMV "Modify descriptor" 2011-06-04 RCSB #