BioLiP

PDB

BioLiP

PDB CCD ID:

Q9M

Number of entries in BioLiP:

Chemical formula:

C23 H21 N7 O3 S2

InChI:

InChI=1S/C23H21N7O3S2/c31-18(11-15-7-3-1-4-8-15)24-20-26-28-22(34-20)30-13-17(14-30)33-23-29-27-21(35-23)25-19(32)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,24,26,31)(H,25,27,32)

InChIKey:

GBCGCMNKHTXFKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
CACTVS 3.385	O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
ACDLabs 12.01	C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc(NC(=O)Cc4ccccc4)s5

Name:

2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide

ChEMBL:

CHEMBL3769936

ZINC:

ZINC000653714956

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).