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 2023-09-23 _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 ? _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 ICA C1 C1 C 0 1 N N N -83.861 -65.748 3.273 1.513 1.395 0.685 C1 ICA 1 ICA C2 C2 C 0 1 N N R -83.487 -65.310 1.890 0.832 0.056 0.568 C2 ICA 2 ICA C3 C3 C 0 1 N N S -82.748 -64.058 1.981 -0.677 0.261 0.427 C3 ICA 3 ICA C4 C4 C 0 1 N N N -83.083 -63.317 0.727 -1.380 -1.098 0.434 C4 ICA 4 ICA C5 C5 C 0 1 N N N -83.221 -61.928 0.717 -2.873 -0.892 0.419 C5 ICA 5 ICA C6 C6 C 0 1 N N N -81.205 -64.322 2.132 -0.969 0.971 -0.870 C6 ICA 6 ICA O1 O1 O 0 1 N N N -84.223 -64.860 4.076 2.271 1.765 -0.180 O1 ICA 7 ICA O2 O2 O 0 1 N N N -83.745 -66.944 3.551 1.273 2.179 1.748 O2 ICA 8 ICA O3 O3 O 0 1 N N N -84.271 -61.358 0.375 -3.328 0.228 0.404 O3 ICA 9 ICA O4 O4 O 0 1 N N N -82.360 -61.318 1.321 -3.697 -1.951 0.421 O4 ICA 10 ICA O5 O5 O 0 1 N N N -80.757 -64.516 3.274 -0.062 1.281 -1.606 O5 ICA 11 ICA O6 O6 O 0 1 N N N -80.503 -64.234 1.079 -2.235 1.259 -1.207 O6 ICA 12 ICA O7 O7 O 0 1 N N N -82.703 -66.348 1.272 1.329 -0.632 -0.582 O7 ICA 13 ICA CA CA CA 0 0 N N N -83.806 -68.548 1.619 3.029 -1.855 -0.193 CA ICA 14 ICA H2 H2 H 0 1 N N N -84.407 -65.148 1.309 1.037 -0.535 1.461 H2 ICA 15 ICA H3 H3 H 0 1 N N N -83.091 -63.480 2.852 -1.041 0.862 1.260 H3 ICA 16 ICA H41 H41 H 0 1 N N N -82.289 -63.556 0.004 -1.083 -1.665 -0.448 H41 ICA 17 ICA H42 H42 H 0 1 N N N -84.039 -63.727 0.370 -1.098 -1.648 1.332 H42 ICA 18 ICA HO2 HO2 H 0 1 N N N -83.972 -67.081 4.463 1.733 3.029 1.779 HO2 ICA 19 ICA HO4 HO4 H 0 1 N N N -82.641 -60.420 1.453 -4.646 -1.769 0.411 HO4 ICA 20 ICA HO6 HO6 H 0 1 N N N -79.585 -64.339 1.300 -2.373 1.715 -2.049 HO6 ICA 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" 2.0.7 "C([C@@H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O" ICA SMILES "OpenEye OEToolkits" 2.0.7 "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 2.0.7 _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 #