BioLiP

PDB

BioLiP

PDB CCD ID:

A1IB0

Number of entries in BioLiP:

Chemical formula:

C10 H13 Cl O3

InChI:

InChI=1S/C10H13ClO3/c1-2-14-8(13)10-4-9(5-10,6-10)7(12)3-11/h2-6H2,1H3/t9-,10+

InChIKey:

UNWFKVXFPGQEJB-AOOOYVTPSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCOC(=O)C12CC(C1)(C2)C(=O)CCl

Name:

ethyl 3-ethanoylbicyclo[1.1.1]pentane-1-carboxylate

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).