BioLiP

PDB

BioLiP

PDB CCD ID:

QT7

Number of entries in BioLiP:

Chemical formula:

C11 H20 Cl N O3 S

InChI:

InChI=1S/C11H20ClNO3S/c1-11(2,3)8-13(10(14)6-12)9-4-5-17(15,16)7-9/h9H,4-8H2,1-3H3/t9-/m1/s1

InChIKey:

NMHVAHHYKGXBMY-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)CN([C@@H]1CC[S](=O)(=O)C1)C(=O)CCl
OpenEye OEToolkits 2.0.7	CC(C)(C)CN([C@@H]1CCS(=O)(=O)C1)C(=O)CCl
OpenEye OEToolkits 2.0.7	CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O)CCl
ACDLabs 12.01	N(CC(C)(C)C)(C1CCS(C1)(=O)=O)C(CCl)=O
CACTVS 3.385	CC(C)(C)CN([CH]1CC[S](=O)(=O)C1)C(=O)CCl

Name:

2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide

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).