BioLiP

PDB

BioLiP

PDB CCD ID:

13R

Number of entries in BioLiP:

Chemical formula:

C18 H32 O4

InChI:

InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m1/s1

InChIKey:

JDSRHVWSAMTSSN-PIHGWCCBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCC[CH](OO)C=CC=CCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0	CCCCC[C@H](\C=C\C=C/CCCCCCCC(=O)O)OO
CACTVS 3.341	CCCCC[C@@H](OO)\C=C\C=C/CCCCCCCC(O)=O
ACDLabs 10.04	O=C(O)CCCCCCC/C=C\C=C\C(OO)CCCCC
OpenEye OEToolkits 1.5.0	CCCCCC(C=CC=CCCCCCCCC(=O)O)OO

Name:

13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID

ZINC:

ZINC000008219595

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).