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BioLiP

PDB CCD ID: ICA
Number of entries in BioLiP: 3
Chemical formula: C6 H7 Ca O7
InChI: 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
InChIKey: AHEGTOWQUJMCIO-YCWPWOODSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O
CACTVS 3.385OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(C(C(C(=O)O)O[Ca])C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7C([C@@H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O
Name:ISOCITRATE CALCIUM COMPLEX
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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