BioLiP

PDB

BioLiP

PDB CCD ID:

MPG

Number of entries in BioLiP:

161

Chemical formula:

C21 H40 O4

InChI:

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1

InChIKey:

JPJYKWFFJCWMPK-GDCKJWNLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@H](O)CO
OpenEye OEToolkits 1.7.6	CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O
CACTVS 3.385	CCCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO
OpenEye OEToolkits 1.7.6	CCCCCCCCC=CCCCCCCCCOC(=O)C(CO)O

Name:

[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate

DrugBank:

DB03831

ZINC:

ZINC000064436846

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).