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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h9,11H 
IPM InChIKey         InChI                1.02b RNQHMTFBUSSBJQ-JZVDKIIODK                                                                         
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                                                                          
# 
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"    
# 
