data_IPM # _chem_comp.id IPM _chem_comp.name "3-ISOPROPYLMALIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 176.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IPM _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 1A05 _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 IPM C1 C1 C 0 1 N N N -1.483 24.438 20.813 0.547 0.182 -1.893 C1 IPM 1 IPM C2 C2 C 0 1 N N R -2.716 23.827 21.495 0.978 -0.291 -0.529 C2 IPM 2 IPM C3 C3 C 0 1 N N S -2.601 22.255 21.439 0.119 0.386 0.540 C3 IPM 3 IPM C4 C4 C 0 1 N N N -1.388 21.791 22.254 -1.328 0.031 0.320 C4 IPM 4 IPM C5 C5 C 0 1 N N N -3.943 21.679 22.032 0.556 -0.094 1.925 C5 IPM 5 IPM C6 C6 C 0 1 N N N -4.027 20.156 21.859 2.027 0.265 2.149 C6 IPM 6 IPM C7 C7 C 0 1 N N N -5.186 22.378 21.470 -0.302 0.582 2.995 C7 IPM 7 IPM O1 O1 O 0 1 N N N -2.964 24.259 22.830 0.816 -1.708 -0.443 O1 IPM 8 IPM O2 O2 O 0 1 N N N -0.647 25.053 21.504 0.612 1.486 -2.202 O2 IPM 9 IPM O3 O3 O 0 1 N N N -1.341 24.284 19.587 0.142 -0.612 -2.708 O3 IPM 10 IPM O4 O4 O 0 1 N N N -1.512 21.621 23.485 -1.947 -0.545 1.182 O4 IPM 11 IPM O5 O5 O 0 1 N N N -0.298 21.620 21.675 -1.931 0.357 -0.833 O5 IPM 12 IPM H2 H2 H 0 1 N N N -3.596 24.198 20.920 2.025 -0.034 -0.369 H2 IPM 13 IPM H3 H3 H 0 1 N N N -2.453 21.891 20.395 0.242 1.467 0.475 H3 IPM 14 IPM H5 H5 H 0 1 N N N -3.924 21.897 23.125 0.433 -1.175 1.991 H5 IPM 15 IPM H61 1H6 H 0 1 N N N -4.976 19.748 22.278 2.338 -0.077 3.136 H61 IPM 16 IPM H62 2H6 H 0 1 N N N -3.891 19.858 20.793 2.639 -0.217 1.387 H62 IPM 17 IPM H63 3H6 H 0 1 N N N -3.136 19.646 22.295 2.150 1.346 2.084 H63 IPM 18 IPM H71 1H7 H 0 1 N N N -6.135 21.970 21.889 -0.178 1.663 2.930 H71 IPM 19 IPM H72 2H7 H 0 1 N N N -5.125 23.481 21.616 -1.349 0.326 2.836 H72 IPM 20 IPM H73 3H7 H 0 1 N N N -5.194 22.344 20.355 0.009 0.240 3.982 H73 IPM 21 IPM HO1 HO1 H 0 1 N N N -3.726 23.881 23.251 -0.121 -1.891 -0.589 HO1 IPM 22 IPM HO2 HO2 H 0 1 N N N 0.115 25.430 21.082 0.336 1.790 -3.078 HO2 IPM 23 IPM HO5 HO5 H 0 1 N N N 0.453 21.332 22.180 -2.860 0.130 -0.975 HO5 IPM 24 # 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 IPM C1 C2 SING N N 1 IPM C1 O2 SING N N 2 IPM C1 O3 DOUB N N 3 IPM C2 C3 SING N N 4 IPM C2 O1 SING N N 5 IPM C2 H2 SING N N 6 IPM C3 C4 SING N N 7 IPM C3 C5 SING N N 8 IPM C3 H3 SING N N 9 IPM C4 O4 DOUB N N 10 IPM C4 O5 SING N N 11 IPM C5 C6 SING N N 12 IPM C5 C7 SING N N 13 IPM C5 H5 SING N N 14 IPM C6 H61 SING N N 15 IPM C6 H62 SING N N 16 IPM C6 H63 SING N N 17 IPM C7 H71 SING N N 18 IPM C7 H72 SING N N 19 IPM C7 H73 SING N N 20 IPM O1 HO1 SING N N 21 IPM O2 HO2 SING N N 22 IPM O5 HO5 SING N N 23 # 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 IPM SMILES ACDLabs 10.04 "O=C(O)C(O)C(C(=O)O)C(C)C" IPM SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O" IPM SMILES CACTVS 3.341 "CC(C)[CH]([CH](O)C(O)=O)C(O)=O" IPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O" IPM SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(C(=O)O)O)C(=O)O" IPM InChI InChI 1.03 "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1" IPM InChIKey InChI 1.03 RNQHMTFBUSSBJQ-CRCLSJGQSA-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 IPM "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S)-2-hydroxy-3-(1-methylethyl)butanedioic acid" IPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S)-2-hydroxy-3-propan-2-yl-butanedioic 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 IPM "Create component" 1999-07-08 RCSB IPM "Modify descriptor" 2011-06-04 RCSB #