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BioLiP

PDB CCD ID: YJE
Number of entries in BioLiP: 1
Chemical formula: C11 H12 O4
InChI: InChI=1S/C11H12O4/c1-7(12)11(2,15)9-5-3-8(4-6-9)10(13)14/h3-6,15H,1-2H3,(H,13,14)/t11-/m1/s1
InChIKey: LAVMJCKGWZJDRH-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)[C@](C)(c1ccc(cc1)C(=O)O)O
ACDLabs 12.01OC(C)(C(C)=O)c1ccc(cc1)C(=O)O
CACTVS 3.385CC(=O)[C](C)(O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)C(C)(c1ccc(cc1)C(=O)O)O
CACTVS 3.385CC(=O)[C@@](C)(O)c1ccc(cc1)C(O)=O
Name:4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid
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)(download the PDF file).
  • 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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