BioLiP

PDB

BioLiP

PDB CCD ID:

WED

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl O3

InChI:

InChI=1S/C15H19ClO3/c16-13-7-2-1-5-11(13)9-12-6-3-4-8-15(12,19)10-14(17)18/h1-2,5,7,12,19H,3-4,6,8-10H2,(H,17,18)/t12-,15+/m0/s1

InChIKey:

BQANNUXVOQWLSX-SWLSCSKDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[C@]1(O)CCCC[C@H]1Cc2ccccc2Cl
ACDLabs 12.01	OC1(CC(=O)O)CCCCC1Cc1ccccc1Cl
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CC2CCCCC2(CC(=O)O)O)Cl
CACTVS 3.385	OC(=O)C[C]1(O)CCCC[CH]1Cc2ccccc2Cl
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C[C@@H]2CCCC[C@]2(CC(=O)O)O)Cl

Name:

{(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic 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).