BioLiP

PDB

BioLiP

PDB CCD ID:

Q7C

Number of entries in BioLiP:

Chemical formula:

C9 H16 N2 O4 S

InChI:

InChI=1S/C9H16N2O4S/c1-7(12)11(4-2-9(10)13)8-3-5-16(14,15)6-8/h8H,2-6H2,1H3,(H2,10,13)/t8-/m0/s1

InChIKey:

UAJGNWGHSFBXPE-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N(CCC(N)=O)[CH]1CC[S](=O)(=O)C1
CACTVS 3.385	CC(=O)N(CCC(N)=O)[C@H]1CC[S](=O)(=O)C1
OpenEye OEToolkits 2.0.7	CC(=O)N(CCC(=O)N)C1CCS(=O)(=O)C1
OpenEye OEToolkits 2.0.7	CC(=O)N(CCC(=O)N)[C@H]1CCS(=O)(=O)C1
ACDLabs 12.01	O=S1(=O)CCC(C1)N(CCC(N)=O)C(C)=O

Name:

N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide

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).