BioLiP

PDB

BioLiP

PDB CCD ID:

3OG

Number of entries in BioLiP:

Chemical formula:

C18 H32 O4

InChI:

InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3/t16-,17+/m0/s1

InChIKey:

SPOXUSGCKOQPRB-DLBZAZTESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1OC(C(OC(=O)C)CCCCCCCCCC)CCC1
OpenEye OEToolkits 1.7.0	CCCCCCCCCCC(C1CCCC(=O)O1)OC(=O)C
CACTVS 3.370	CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CCCC(=O)O1
OpenEye OEToolkits 1.7.0	CCCCCCCCCC[C@@H]([C@H]1CCCC(=O)O1)OC(=O)C
CACTVS 3.370	CCCCCCCCCC[CH](OC(C)=O)[CH]1CCCC(=O)O1

Name:

(1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate;
(5R,6S)-6-acetoy-5-hexadecanolide

ZINC:

ZINC000058632039

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).