BioLiP

PDB

BioLiP

PDB CCD ID:

ZQD

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O3 S

InChI:

InChI=1S/C9H14N2O3S/c1-7-6-8(10-14-7)9-4-3-5-11(9)15(2,12)13/h6,9H,3-5H2,1-2H3/t9-/m0/s1

InChIKey:

IUKADXXFBFQTOO-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(no1)C2CCCN2S(=O)(=O)C
CACTVS 3.385	Cc1onc(c1)[CH]2CCCN2[S](C)(=O)=O
CACTVS 3.385	Cc1onc(c1)[C@@H]2CCCN2[S](C)(=O)=O
ACDLabs 12.01	CS(=O)(=O)N1CCCC1c1cc(C)on1
OpenEye OEToolkits 2.0.7	Cc1cc(no1)[C@@H]2CCCN2S(=O)(=O)C

Name:

3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole

ZINC:

ZINC000035511211

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).