BioLiP

PDB

BioLiP

PDB CCD ID:

Q9V

Number of entries in BioLiP:

Chemical formula:

C13 H17 N7 O3 S2

InChI:

InChI=1S/C13H17N7O3S2/c1-7(21)14-10-16-18-12(24-10)20-5-3-9(4-6-20)23-13-19-17-11(25-13)15-8(2)22/h9H,3-6H2,1-2H3,(H,14,16,21)(H,15,17,22)

InChIKey:

UTGXSPFIBVKMDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1nnc(s1)N2CCC(CC2)Oc3nnc(s3)NC(=O)C
ACDLabs 12.01	C2C(CCN(c1nnc(NC(C)=O)s1)C2)Oc3nnc(NC(C)=O)s3
CACTVS 3.385	CC(=O)Nc1sc(OC2CCN(CC2)c3sc(NC(C)=O)nn3)nn1

Name:

N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide

ChEMBL:

CHEMBL3771046

ZINC:

ZINC000653694236

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).