BioLiP

PDB

BioLiP

PDB CCD ID:

A1LYG

Number of entries in BioLiP:

Chemical formula:

C13 H16 O4

InChI:

InChI=1S/C13H16O4/c1-7-3-9(12(17-2)6-11(7)14)4-8-5-10(8)13(15)16/h3,6,8,10,14H,4-5H2,1-2H3,(H,15,16)/t8-,10+/m1/s1

InChIKey:

DVSCOKYOSRODMZ-SCZZXKLOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1O)OC)CC2CC2C(=O)O
CACTVS 3.385	COc1cc(O)c(C)cc1C[CH]2C[CH]2C(O)=O
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1O)OC)C[C@@H]2C[C@@H]2C(=O)O
CACTVS 3.385	COc1cc(O)c(C)cc1C[C@@H]2C[C@@H]2C(O)=O

Name:

(1~{S},2~{S})-2-[(2-methoxy-5-methyl-4-oxidanyl-phenyl)methyl]cyclopropane-1-carboxylic acid

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).