BioLiP

PDB

BioLiP

PDB CCD ID:

TYF

Number of entries in BioLiP:

Chemical formula:

C9 H10 O4

InChI:

InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1

InChIKey:

JVGVDSSUAVXRDY-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(O)Cc1ccc(O)cc1
OpenEye OEToolkits 1.7.6	c1cc(ccc1C[C@@H](C(=O)O)O)O
CACTVS 3.385	O[C@@H](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 1.7.6	c1cc(ccc1CC(C(=O)O)O)O
CACTVS 3.385	O[CH](Cc1ccc(O)cc1)C(O)=O

Name:

(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

ChEMBL:

CHEMBL1162490

ZINC:

ZINC000000402937

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).