BioLiP

PDB

BioLiP

PDB CCD ID:

XEW

Number of entries in BioLiP:

Chemical formula:

C11 H16 Cl N5

InChI:

InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)

InChIKey:

SSOLNOMRVKKSON-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7	CC(C)NC(=N)NC(=N)Nc1ccc(cc1)Cl
OpenEye OEToolkits 2.0.7	[H]/N=C(\Nc1ccc(cc1)Cl)/N/C(=N\[H])/NC(C)C
ACDLabs 12.01	Clc1ccc(NC(=N)NC(=N)NC(C)C)cc1

Name:

N-(4-chlorophenyl)-N'-(propan-2-yl)triimidodicarbonic diamide

ChEMBL:

CHEMBL1377

DrugBank:

DB01131

ZINC:

ZINC000095452610

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).