BioLiP

PDB

BioLiP

PDB CCD ID:

1EM

Number of entries in BioLiP:

Chemical formula:

C26 H50 O5

InChI:

InChI=1S/C26H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(29)31-24(22-27)23-30-25(28)20-18-16-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m0/s1

InChIKey:

IHUWMVGHYXVIRN-DEOSSOPVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC
ACDLabs 10.04	O=C(OC(COC(=O)CCCCCCCC)CO)CCCCCCCCCCCCC
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC

Name:

(1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE

ZINC:

ZINC000016052175

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).