BioLiP

PDB

BioLiP

PDB CCD ID:

8TU

Number of entries in BioLiP:

Chemical formula:

C16 H32 O6

InChI:

InChI=1S/C16H32O6/c1-3-6-12(10-16(2,21)22)13(11-17)9-14(18)7-4-5-8-15(19)20/h12-14,17-18,21-22H,3-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m0/s1

InChIKey:

XPIGONIHXZGSPX-BFHYXJOUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCC(CC(C)(O)O)C(CC(CCCCC(=O)O)O)CO
OpenEye OEToolkits 2.0.6	CCC[C@@H](CC(C)(O)O)[C@H](C[C@@H](CCCCC(=O)O)O)CO
CACTVS 3.385	CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O
CACTVS 3.385	CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](O)CCCCC(O)=O

Name:

(6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid

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).