BioLiP

PDB

BioLiP

PDB CCD ID:

V77

Number of entries in BioLiP:

Chemical formula:

C16 H23 Cl O3

InChI:

InChI=1S/C16H23ClO3/c1-2-3-4-5-6-7-15(20-12-16(18)19)13-8-10-14(17)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,18,19)/t15-/m0/s1

InChIKey:

AYARWYQDJCOTIK-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl
OpenEye OEToolkits 2.0.6	CCCCCCCC(c1ccc(cc1)Cl)OCC(=O)O
OpenEye OEToolkits 2.0.6	CCCCCCC[C@@H](c1ccc(cc1)Cl)OCC(=O)O
CACTVS 3.385	CCCCCCC[CH](OCC(O)=O)c1ccc(Cl)cc1
CACTVS 3.385	CCCCCCC[C@H](OCC(O)=O)c1ccc(Cl)cc1

Name:

{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic 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).