BioLiP

PDB

BioLiP

PDB CCD ID:

8E4

Number of entries in BioLiP:

Chemical formula:

C16 H27 N O3

InChI:

InChI=1S/C16H27NO3/c1-2-4-13(8-10-18)12-20-15-6-3-5-14(11-15)16(19)7-9-17/h3,5-6,11,13,16,18-19H,2,4,7-10,12,17H2,1H3/t13-,16+/m0/s1

InChIKey:

UARCALHUUKLSEU-XJKSGUPXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC[C@@H](CCO)COc1cccc(c1)[C@@H](CCN)O
ACDLabs 12.01	C(CC(CCO)COc1cccc(c1)C(CCN)O)C
CACTVS 3.385	CCC[CH](CCO)COc1cccc(c1)[CH](O)CCN
OpenEye OEToolkits 2.0.6	CCCC(CCO)COc1cccc(c1)C(CCN)O
CACTVS 3.385	CCC[C@@H](CCO)COc1cccc(c1)[C@H](O)CCN

Name:

(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol

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).