BioLiP

PDB

BioLiP

PDB CCD ID:

Q29

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl2 O3

InChI:

InChI=1S/C14H16Cl2O3/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H,17,18)/t9-,11-/m1/s1

InChIKey:

QHYRPWZFRRIKQC-MWLCHTKSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@@H]1CCCC[C@@H]1COc2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl
ACDLabs 12.01	O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1OC[C@H]2CCCC[C@H]2C(=O)O)Cl)Cl
CACTVS 3.385	OC(=O)[CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2

Name:

(1R,2S)-2-[(3,4-dichlorophenoxy)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).