BioLiP

PDB

BioLiP

PDB CCD ID:

VZ7

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cl O3

InChI:

InChI=1S/C11H13ClO3/c1-11(2,7-15-10(13)14)8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14)

InChIKey:

GZOXMJOUUULDTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(c1cccc(c1)Cl)COC(=O)O
OpenEye OEToolkits 2.0.7	CC(C)(COC(=O)O)c1cccc(c1)Cl
CACTVS 3.385	CC(C)(COC(O)=O)c1cccc(Cl)c1

Name:

2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate

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).