BioLiP

PDB

BioLiP

PDB CCD ID:

M72

Number of entries in BioLiP:

Chemical formula:

C10 H12 O4

InChI:

InChI=1S/C10H12O4/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3,(H,12,13)/t8-,9-/m1/s1

InChIKey:

GXFJZAOTDOMEEI-RKDXNWHRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COC(c1ccccc1)C(C(=O)O)O
ACDLabs 12.01	O=C(O)C(O)C(OC)c1ccccc1
CACTVS 3.385	CO[CH]([CH](O)C(O)=O)c1ccccc1
CACTVS 3.385	CO[C@@H]([C@@H](O)C(O)=O)c1ccccc1
OpenEye OEToolkits 1.7.6	CO[C@H](c1ccccc1)[C@H](C(=O)O)O

Name:

(2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid

ZINC:

ZINC000098209151

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).