BioLiP

PDB

BioLiP

PDB CCD ID:

WNF

Number of entries in BioLiP:

Chemical formula:

C15 H20 O3

InChI:

InChI=1S/C15H20O3/c1-11-5-4-7-13(9-11)18-10-12-6-2-3-8-14(12)15(16)17/h4-5,7,9,12,14H,2-3,6,8,10H2,1H3,(H,16,17)/t12-,14-/m0/s1

InChIKey:

BEOCMNOTTQAHDK-JSGCOSHPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)OC[C@@H]2CCCC[C@@H]2C(=O)O
CACTVS 3.385	Cc1cccc(OC[C@@H]2CCCC[C@@H]2C(O)=O)c1
CACTVS 3.385	Cc1cccc(OC[CH]2CCCC[CH]2C(O)=O)c1
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)OCC2CCCCC2C(=O)O
ACDLabs 12.01	O=C(O)C1CCCCC1COc1cc(C)ccc1

Name:

(1S,2R)-2-[(3-methylphenoxy)methyl]cyclohexane-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).