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BioLiP

PDB CCD ID: 48Y
Number of entries in BioLiP: 8
Chemical formula: C7 H10 O7
InChI: InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1
InChIKey: OEJZZCGRGVFWHK-WVZVXSGGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]([CH](CCC(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(CCC(=O)O)C(O)C(=O)O
OpenEye OEToolkits 1.9.2C(CC(=O)O)C(C(C(=O)O)O)C(=O)O
OpenEye OEToolkits 1.9.2C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O
CACTVS 3.385O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O
Name:(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid
ChEMBL: CHEMBL375897
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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