BioLiP

PDB

BioLiP

PDB CCD ID:

Q9U

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O S

InChI:

InChI=1S/C15H19N5OS/c1-7-11-8(4-15(2,3)5-10(11)21)12(18-7)9-6-22-14(19-9)20-13(16)17/h6,18H,4-5H2,1-3H3,(H4,16,17,19,20)

InChIKey:

DRJITSMHAYLRJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CC(CC2=O)(C)C
CACTVS 3.385	Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3csc(N=C(N)N)n3

Name:

2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine

ChEMBL:

CHEMBL5207551

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).