BioLiP

PDB

BioLiP

PDB CCD ID:

KRN

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(CCC(=O)O)O)O
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)[C@@H](CCC(=O)O)O)O
ACDLabs 12.01	C(C(O)=O)CC(c1c(cccc1)O)O
CACTVS 3.385	O[CH](CCC(O)=O)c1ccccc1O
CACTVS 3.385	O[C@H](CCC(O)=O)c1ccccc1O

Name:

(4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid

ZINC:

ZINC000238699601

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).