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BioLiP

PDB CCD ID: ICT
Number of entries in BioLiP: 0
Chemical formula: C6 H8 O7
InChI: InChI=1S/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
InChIKey: ODBLHEXUDAPZAU-ZAFYKAAXSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(CC(=O)O)C(O)C(=O)O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)O)O)C(=O)O)C(=O)O
CACTVS 3.341O[CH]([CH](CC(O)=O)C(O)=O)C(O)=O
CACTVS 3.341O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O
Name:ISOCITRIC ACID
ChEMBL: CHEMBL390356
ZINC: ZINC000000895179
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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