BioLiP

PDB

BioLiP

PDB CCD ID:

FGM

Number of entries in BioLiP:

Chemical formula:

C19 H38 O3

InChI:

InChI=1S/C19H38O3/c1-3-5-7-9-10-11-12-14-16-18(20)17(19(21)22)15-13-8-6-4-2/h17-18,20H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m1/s1

InChIKey:

OYDUHHOWTJLUGL-QZTJIDSGSA-N

SMILES:

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

Name:

(2R,3R)-2-hexyl-3-hydroxytridecanoic acid

ZINC:

ZINC000098208884

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).