BioLiP

PDB

BioLiP

PDB CCD ID:

A8V

Number of entries in BioLiP:

Chemical formula:

C16 H24 O3

InChI:

InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m0/s1

InChIKey:

JEPZJYPEDPLQFU-INIZCTEOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(CCO)c2cc(OCC1CCCCC1)ccc2
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)OCC2CCCCC2)[C@H](CCO)O
CACTVS 3.385	OCC[CH](O)c1cccc(OCC2CCCCC2)c1
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)OCC2CCCCC2)C(CCO)O
CACTVS 3.385	OCC[C@H](O)c1cccc(OCC2CCCCC2)c1

Name:

(1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol

ZINC:

ZINC000230507470

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).