BioLiP

PDB

BioLiP

PDB CCD ID:

TWN

Number of entries in BioLiP:

Chemical formula:

C22 H42 O3

InChI:

InChI=1S/C22H42O3/c1-5-6-7-8-9-10-11-12-13-14-21(23)24-16-15-18(2)22-20(4)19(3)17-25-22/h18-20,22H,5-17H2,1-4H3/t18-,19-,20-,22-/m0/s1

InChIKey:

TWHGDIVTXKNMOZ-XWUOBKMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCC(=O)OCC[C@H](C)[C@H]1[C@H]([C@H](CO1)C)C
CACTVS 3.341	CCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@H](C)[C@@H]1C
CACTVS 3.341	CCCCCCCCCCCC(=O)OCC[CH](C)[CH]1OC[CH](C)[CH]1C
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCC(=O)OCCC(C)C1C(C(CO1)C)C
ACDLabs 10.04	O=C(OCCC(C1OCC(C)C1C)C)CCCCCCCCCCC

Name:

(3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUTYL LAURATE

ZINC:

ZINC000058661241

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).