BioLiP

PDB

BioLiP

PDB CCD ID:

LH9

Number of entries in BioLiP:

Chemical formula:

C20 H38 O4

InChI:

InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h8-9,19,21-22H,2-7,10-18H2,1H3/t19-/m0/s1

InChIKey:

NXAQGVNJNZDCNZ-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO
CACTVS 3.385	CCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 2.0.7	CCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
OpenEye OEToolkits 2.0.7	CCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)O

Name:

[(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate

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).