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BioLiP

PDB CCD ID: BHK
Number of entries in BioLiP: 3
Chemical formula: C12 H14 O4
InChI: InChI=1S/C12H14O4/c13-8-11(14)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,15,16)/t10-/m1/s1
InChIKey: HHXVRTWUQBYAFG-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(=O)CO)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(=O)CO)C(=O)O
CACTVS 3.341OCC(=O)C[CH](Cc1ccccc1)C(O)=O
CACTVS 3.341OCC(=O)C[C@@H](Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(CO)CC(C(=O)O)Cc1ccccc1
Name:(2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid
ZINC: ZINC000058631260
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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