data_ICA
# 
_chem_comp.id                                    ICA 
_chem_comp.name                                  "ISOCITRATE CALCIUM COMPLEX" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 Ca 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                    2026-05-19 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        231.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ICA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1AI2 
_chem_comp.pdbx_subcomponent_list                "ICT CA" 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
ICA C1  C1  C  0 1 N N N N N N -83.861 -65.748 3.273 1.513  1.395  0.685  C1  ICT 1  
ICA O1  O1  O  0 1 N N N N N N -84.223 -64.860 4.076 2.271  1.765  -0.180 O1  ICT 2  
ICA O2  O2  O  0 1 N N N N N N -83.745 -66.944 3.551 1.273  2.179  1.748  O2  ICT 3  
ICA C2  C2  C  0 1 N N R N N N -83.487 -65.310 1.890 0.832  0.056  0.568  C2  ICT 4  
ICA O7  O7  O  0 1 N N N N N N -82.703 -66.348 1.272 1.329  -0.632 -0.582 O7  ICT 5  
ICA C3  C3  C  0 1 N N S N N N -82.748 -64.058 1.981 -0.677 0.261  0.427  C3  ICT 6  
ICA C4  C4  C  0 1 N N N N N N -83.083 -63.317 0.727 -1.380 -1.098 0.434  C4  ICT 7  
ICA C5  C5  C  0 1 N N N N N N -83.221 -61.928 0.717 -2.873 -0.892 0.419  C5  ICT 8  
ICA O3  O3  O  0 1 N N N N N N -84.271 -61.358 0.375 -3.328 0.228  0.404  O3  ICT 9  
ICA O4  O4  O  0 1 N N N N N N -82.360 -61.318 1.321 -3.697 -1.951 0.421  O4  ICT 10 
ICA C6  C6  C  0 1 N N N N N N -81.205 -64.322 2.132 -0.969 0.971  -0.870 C6  ICT 11 
ICA O5  O5  O  0 1 N N N N N N -80.757 -64.516 3.274 -0.062 1.281  -1.606 O5  ICT 12 
ICA O6  O6  O  0 1 N N N N N N -80.503 -64.234 1.079 -2.235 1.259  -1.207 O6  ICT 13 
ICA CA  CA  CA 0 0 N N N N N N -83.806 -68.548 1.619 3.029  -1.855 -0.193 CA  CA  14 
ICA HO2 HO2 H  0 1 N N N N N N -83.972 -67.081 4.463 1.733  3.029  1.779  HO2 ICT 15 
ICA H2  H2  H  0 1 N N N N N N -84.407 -65.148 1.309 1.037  -0.535 1.461  H2  ICT 16 
ICA H3  H3  H  0 1 N N N N N N -83.091 -63.480 2.852 -1.041 0.862  1.260  H3  ICT 17 
ICA H41 H41 H  0 1 N N N N N N -82.289 -63.556 0.004 -1.083 -1.665 -0.448 H41 ICT 18 
ICA H42 H42 H  0 1 N N N N N N -84.039 -63.727 0.370 -1.098 -1.648 1.332  H42 ICT 19 
ICA HO4 HO4 H  0 1 N N N N N N -82.641 -60.420 1.453 -4.646 -1.769 0.411  HO4 ICT 20 
ICA HO6 HO6 H  0 1 N N N N N N -79.585 -64.339 1.300 -2.373 1.715  -2.049 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 
ICA C1 C2  SING N N 1  
ICA C1 O1  DOUB N N 2  
ICA C1 O2  SING N N 3  
ICA C2 C3  SING N N 4  
ICA C2 O7  SING N N 5  
ICA C2 H2  SING N N 6  
ICA C3 C4  SING N N 7  
ICA C3 C6  SING N N 8  
ICA C3 H3  SING N N 9  
ICA C4 C5  SING N N 10 
ICA C4 H41 SING N N 11 
ICA C4 H42 SING N N 12 
ICA C5 O3  DOUB N N 13 
ICA C5 O4  SING N N 14 
ICA C6 O5  DOUB N N 15 
ICA C6 O6  SING N N 16 
ICA O2 HO2 SING N N 17 
ICA O4 HO4 SING N N 18 
ICA O6 HO6 SING N N 19 
ICA O7 CA  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 
ICA InChI            InChI                1.06    "InChI=1S/C6H7O7.Ca.H/c7-3(8)1-2(5(10)11)4(9)6(12)13;;/h2,4H,1H2,(H,7,8)(H,10,11)(H,12,13);;/q-1;+1;/t2-,4+;;/m0../s1" 
ICA InChIKey         InChI                1.06    AHEGTOWQUJMCIO-YCWPWOODSA-N                                                                                            
ICA SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O"                                                                             
ICA SMILES           CACTVS               3.385   "OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O"                                                                                 
ICA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C([C@@H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O"                                                                            
ICA SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(C(C(C(=O)O)O[Ca])C(=O)O)C(=O)O"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           ICA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "[(2~{R},3~{S})-3-carboxy-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]oxycalcium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ICA "Create component"         1999-07-08 RCSB 
ICA "Modify descriptor"        2023-09-23 RCSB 
ICA "Modify subcomponent list" 2026-05-19 RCSB 
# 
