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BioLiP

PDB CCD ID: KRN
Number of entries in BioLiP: 2
Chemical formula: C10 H12 O4
InChI: InChI=1S/C10H12O4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4,9,11-12H,5-6H2,(H,13,14)/t9-/m1/s1
InChIKey: DHPGRNIALDCANN-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(CCC(=O)O)O)O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)[C@@H](CCC(=O)O)O)O
ACDLabs 12.01C(C(O)=O)CC(c1c(cccc1)O)O
CACTVS 3.385O[CH](CCC(O)=O)c1ccccc1O
CACTVS 3.385O[C@H](CCC(O)=O)c1ccccc1O
Name:(4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid
ZINC: ZINC000238699601
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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