BioLiP

PDB

BioLiP

PDB CCD ID:

WEA

Number of entries in BioLiP:

Chemical formula:

C14 H18 O3

InChI:

InChI=1S/C14H18O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16)/t11-,13-/m0/s1

InChIKey:

HHDLMNMQVNXMOO-AAEUAGOBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C1CCCCC1COc1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OC[C@@H]2CCCC[C@@H]2C(=O)O
CACTVS 3.385	OC(=O)[CH]1CCCC[CH]1COc2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OCC2CCCCC2C(=O)O
CACTVS 3.385	OC(=O)[C@H]1CCCC[C@H]1COc2ccccc2

Name:

(1S,2R)-2-(phenoxymethyl)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).