BioLiP

PDB

BioLiP

PDB CCD ID:

R90

Number of entries in BioLiP:

Chemical formula:

C16 H18 N8 O S2

InChI:

InChI=1S/C16H18N8OS2/c17-13-20-23-16(26-13)24-7-6-11(9-24)18-14-21-22-15(27-14)19-12(25)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,17,20)(H,18,21)(H,19,22,25)/t11-/m1/s1

InChIKey:

XEPCFWCPQXKTNL-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1sc(nn1)N2CC[CH](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4nnc(s4)N
CACTVS 3.385	Nc1sc(nn1)N2CC[C@H](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)N

Name:

~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide

ChEMBL:

CHEMBL4438255

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).