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BioLiP

PDB CCD ID: 3S4
Number of entries in BioLiP: 2
Chemical formula: C6 H13 O7 P
InChI: InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t6-/m1/s1
InChIKey: VWCNCYQNEAUWMQ-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(OC(CCO)(C)CC(=O)O)(O)O
OpenEye OEToolkits 1.7.6C[C@@](CCO)(CC(=O)O)OP(=O)(O)O
CACTVS 3.385C[C](CCO)(CC(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(CCO)(CC(=O)O)OP(=O)(O)O
CACTVS 3.385C[C@@](CCO)(CC(O)=O)O[P](O)(O)=O
Name:(3R)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid
ZINC: ZINC000114243420
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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