BioLiP

PDB

BioLiP

PDB CCD ID:

76D

Number of entries in BioLiP:

Chemical formula:

C16 H24 O2

InChI:

InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)

InChIKey:

ULVHAZFBJJXIDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
CACTVS 3.385	CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C
OpenEye OEToolkits 1.7.6	CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C

Name:

2,4,6-tri(propan-2-yl)benzoic acid;
2,4,6-triisopropylbenzoic acid

ChEMBL:

CHEMBL3400905

ZINC:

ZINC000000156213

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).