BioLiP

PDB

BioLiP

PDB CCD ID:

KKJ

Number of entries in BioLiP:

Chemical formula:

C15 H30 O3

InChI:

InChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13-,14+/m0/s1

InChIKey:

PYEZBVJKCMJWAK-UONOGXRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCCCCCC(C(CCCCCC)O)C(=O)O
ACDLabs 12.01	O=C(O)C(CCCCCC)C(O)CCCCCC
OpenEye OEToolkits 1.7.2	CCCCCC[C@@H]([C@@H](CCCCCC)O)C(=O)O
CACTVS 3.370	CCCCCC[CH](O)[CH](CCCCCC)C(O)=O
CACTVS 3.370	CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O

Name:

(2S,3R)-2-hexyl-3-hydroxynonanoic acid

ZINC:

ZINC000095921218

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).