BioLiP

PDB

BioLiP

PDB CCD ID:

Z47

Number of entries in BioLiP:

Chemical formula:

C19 H24 O5

InChI:

InChI=1S/C19H24O5/c20-11-16-18(22)19(23)17(21)15(24-16)10-4-8-13-7-3-6-12-5-1-2-9-14(12)13/h1-3,5-7,9,15-23H,4,8,10-11H2/t15-,16+,17+,18-,19+/m0/s1

InChIKey:

RCVLTURVGCLYEX-BRIYLRKRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH](CCCc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@H]1O[C@@H](CCCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)cccc2CCC[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)cccc2CCCC3C(C(C(C(O3)CO)O)O)O

Name:

(2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL

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).