BioLiP

PDB

BioLiP

PDB CCD ID:

3XQ

Number of entries in BioLiP:

Chemical formula:

C21 H42 O4

InChI:

InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1

InChIKey:

VBICKXHEKHSIBG-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 1.9.2	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.9.2	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
ACDLabs 12.01	O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC

Name:

(2S)-2,3-dihydroxypropyl octadecanoate

ZINC:

ZINC000032839026

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).