BioLiP

PDB

BioLiP

PDB CCD ID:

W2S

Number of entries in BioLiP:

Chemical formula:

C12 H14 O3

InChI:

InChI=1S/C12H14O3/c1-8-4-2-3-5-9(8)10-6-15-7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)/t10-,11-/m0/s1

InChIKey:

HRNZEMTYRBZUGX-QWRGUYRKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1[CH]2COC[CH]2C(O)=O
CACTVS 3.385	Cc1ccccc1[C@@H]2COC[C@@H]2C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccccc1[C@@H]2COC[C@@H]2C(=O)O
OpenEye OEToolkits 2.0.7	Cc1ccccc1C2COCC2C(=O)O
ACDLabs 12.01	c1ccc(c(c1)C2C(C(=O)O)COC2)C

Name:

(3R,4R)-4-(2-methylphenyl)oxolane-3-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).