BioLiP

PDB

BioLiP

PDB CCD ID:

QG6

Number of entries in BioLiP:

Chemical formula:

C16 H28 O4

InChI:

InChI=1S/C16H28O4/c1-3-7-12(2)8-6-11-20-16(19)14-10-5-4-9-13(14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)/t12-,13+,14-/m1/s1

InChIKey:

LIIPZKBBDLBJSA-HZSPNIEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
CACTVS 3.385	CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(O)=O
CACTVS 3.385	CCC[CH](C)CCCOC(=O)[CH]1CCCC[CH]1C(O)=O
OpenEye OEToolkits 2.0.7	CCCC(C)CCCOC(=O)C1CCCCC1C(=O)O

Name:

(1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid;
MINCH

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).