BioLiP

PDB

BioLiP

PDB CCD ID:

RDJ

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O2 S

InChI:

InChI=1S/C9H15N3O2S/c1-4-10-7(13)5-15-9-12-11-8(14-9)6(2)3/h6H,4-5H2,1-3H3,(H,10,13)

InChIKey:

DWIDCIXKOJCTSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(SCC(=O)NCC)nnc(o1)C(C)C
CACTVS 3.385	CCNC(=O)CSc1oc(nn1)C(C)C
OpenEye OEToolkits 2.0.6	CCNC(=O)CSc1nnc(o1)C(C)C

Name:

N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide

ZINC:

ZINC000006843211

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).