BioLiP

PDB

BioLiP

PDB CCD ID:

GY0

Number of entries in BioLiP:

Chemical formula:

C14 H24 O5 S

InChI:

InChI=1S/C14H24O5S/c1-11(15)6-4-3-5-7-12(16)10-14(18)20-9-8-13(17)19-2/h5,7,11-12,15-16H,3-4,6,8-10H2,1-2H3/b7-5+/t11-,12+/m1/s1

InChIKey:

ALEAPVQZLMYNNX-BAEOLTKYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](CCC/C=C/[C@@H](CC(=O)SCCC(=O)OC)O)O
OpenEye OEToolkits 2.0.7	CC(CCCC=CC(CC(=O)SCCC(=O)OC)O)O
CACTVS 3.385	COC(=O)CCSC(=O)C[CH](O)C=CCCC[CH](C)O
CACTVS 3.385	COC(=O)CCSC(=O)C[C@@H](O)\C=C\CCC[C@@H](C)O

Name:

methyl 3-[(E,3R,9R)-3,9-bis(oxidanyl)dec-4-enoyl]sulfanylpropanoate

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).