BioLiP

PDB

BioLiP

PDB CCD ID:

YOG

Number of entries in BioLiP:

Chemical formula:

C21 H40 O4

InChI:

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

InChIKey:

UPWGQKDVAURUGE-KTKRTIGZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO
CACTVS 3.385	CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO
ACDLabs 12.01	O(C(CO)CO)C(=O)CCCCCCC[C@H]=CCCCCCCCC

Name:

1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate

ChEMBL:

CHEMBL3182200

ZINC:

ZINC000032840817

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).