BioLiP

PDB

BioLiP

PDB CCD ID:

73U

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O3 S

InChI:

InChI=1S/C16H17N3O3S/c1-11-3-4-13(12-5-7-14(17-2)8-6-12)9-15(11)19-10-16(20)18-23(19,21)22/h3-9,17H,10H2,1-2H3,(H,18,20)

InChIKey:

UALKFLWWOUIKBS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(ccc1NC)c3ccc(c(N2S(NC(=O)C2)(=O)=O)c3)C
CACTVS 3.385	CNc1ccc(cc1)c2ccc(C)c(c2)N3CC(=O)N[S]3(=O)=O
OpenEye OEToolkits 2.0.5	Cc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccc(cc3)NC

Name:

5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione

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).