BioLiP

PDB

BioLiP

PDB CCD ID:

9RW

Number of entries in BioLiP:

Chemical formula:

C9 H10 O2

InChI:

InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1

InChIKey:

YPGCWEMNNLXISK-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(c1ccccc1)C(=O)O
OpenEye OEToolkits 2.0.6	C[C@@H](c1ccccc1)C(=O)O
CACTVS 3.385	C[CH](C(O)=O)c1ccccc1
CACTVS 3.385	C[C@H](C(O)=O)c1ccccc1

Name:

(2~{S})-2-phenylpropanoic acid

ZINC:

ZINC000000391877

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).