data_ICT
# 
_chem_comp.id                                    ICT 
_chem_comp.name                                  "ISOCITRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 O7" 
_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                         ICI 
_chem_comp.formula_weight                        192.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ICT 
_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        7ACN 
_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 
ICT C1  C1  C 0 1 N N N 35.381 34.840 69.664 -1.185 0.150  1.711  C1  ICT 1  
ICT O1  O1  O 0 1 N N N 35.267 36.100 69.859 -1.183 -0.574 2.678  O1  ICT 2  
ICT O2  O2  O 0 1 N N N 34.759 34.253 68.751 -1.523 1.443  1.842  O2  ICT 3  
ICT C2  C2  C 0 1 N N R 36.215 33.999 70.570 -0.808 -0.396 0.358  C2  ICT 4  
ICT O7  O7  O 0 1 N N N 36.115 32.581 70.321 -0.492 -1.784 0.477  O7  ICT 5  
ICT C3  C3  C 0 1 N N S 35.762 34.367 71.971 0.409  0.360  -0.175 C3  ICT 6  
ICT C4  C4  C 0 1 N N N 36.841 34.176 73.004 0.791  -0.194 -1.549 C4  ICT 7  
ICT C5  C5  C 0 1 N N N 38.097 34.995 72.796 -0.301 0.115  -2.539 C5  ICT 8  
ICT O3  O3  O 0 1 N N N 39.123 34.311 72.960 -1.232 0.813  -2.211 O3  ICT 9  
ICT O4  O4  O 0 1 N N N 38.121 36.214 72.485 -0.240 -0.382 -3.784 O4  ICT 10 
ICT C6  C6  C 0 1 N N N 34.378 34.005 72.479 1.565  0.187  0.775  C6  ICT 11 
ICT O5  O5  O 0 1 N N N 33.452 33.946 71.719 1.407  -0.403 1.817  O5  ICT 12 
ICT O6  O6  O 0 1 N N N 34.085 33.877 73.667 2.770  0.690  0.465  O6  ICT 13 
ICT HO2 HO2 H 0 1 N N N 34.843 33.317 68.606 -1.764 1.794  2.710  HO2 ICT 14 
ICT H2  H2  H 0 1 N N N 37.298 34.204 70.402 -1.644 -0.271 -0.329 H2  ICT 15 
ICT HO7 HO7 H 0 1 N N N 36.646 32.045 70.898 0.250  -1.850 1.093  HO7 ICT 16 
ICT H3  H3  H 0 1 N N N 35.577 35.452 71.796 0.168  1.419  -0.266 H3  ICT 17 
ICT H41 1H4 H 0 1 N N N 36.429 34.361 74.023 1.723  0.264  -1.880 H41 ICT 18 
ICT H42 2H4 H 0 1 N N N 37.100 33.094 73.088 0.923  -1.274 -1.480 H42 ICT 19 
ICT HO4 HO4 H 0 1 N N N 38.909 36.728 72.354 -0.942 -0.182 -4.419 HO4 ICT 20 
ICT HO6 HO6 H 0 1 N N N 33.218 33.650 73.984 3.512  0.580  1.076  HO6 ICT 21 
# 
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 
ICT C1 O1  DOUB N N 1  
ICT C1 O2  SING N N 2  
ICT C1 C2  SING N N 3  
ICT O2 HO2 SING N N 4  
ICT C2 O7  SING N N 5  
ICT C2 C3  SING N N 6  
ICT C2 H2  SING N N 7  
ICT O7 HO7 SING N N 8  
ICT C3 C4  SING N N 9  
ICT C3 C6  SING N N 10 
ICT C3 H3  SING N N 11 
ICT C4 C5  SING N N 12 
ICT C4 H41 SING N N 13 
ICT C4 H42 SING N N 14 
ICT C5 O3  DOUB N N 15 
ICT C5 O4  SING N N 16 
ICT O4 HO4 SING N N 17 
ICT C6 O5  DOUB N N 18 
ICT C6 O6  SING N N 19 
ICT O6 HO6 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 
ICT SMILES           ACDLabs              10.04 O=C(O)C(CC(=O)O)C(O)C(=O)O                                                                                   
ICT InChI            InChI                1.02b InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1/f/h7,10,12H 
ICT InChIKey         InChI                1.02b ODBLHEXUDAPZAU-AORVBZGWDC                                                                                    
ICT SMILES_CANONICAL CACTVS               3.341 O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O                                                                           
ICT SMILES           CACTVS               3.341 O[CH]([CH](CC(O)=O)C(O)=O)C(O)=O                                                                             
ICT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O                                                                        
ICT SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(=O)O)O)C(=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 
ICT "SYSTEMATIC NAME" ACDLabs              10.04 "3-carboxy-2,3-dideoxy-L-threo-pentaric acid"       
ICT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid" 
# 
