BioLiP

PDB

BioLiP

PDB CCD ID:

K1A

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O2 S

InChI:

InChI=1S/C9H11N3O2S/c1-5-8(6(2)14-11-5)4-12-9(13)15-7(3)10-12/h4H2,1-3H3

InChIKey:

QMZRSGJUZDOFDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(C(SC(=N1)C)=O)Cc2c(C)noc2C
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)CN2C(=O)SC(=N2)C
CACTVS 3.385	Cc1onc(C)c1CN2N=C(C)SC2=O

Name:

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one

ZINC:

ZINC000192455206

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).