BioLiP

PDB

BioLiP

PDB CCD ID:

RJ1

Number of entries in BioLiP:

Chemical formula:

C9 H9 Cl F3 N5

InChI:

InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)

InChIKey:

IGFTZEOFHWPCDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=N)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/N/C(=N\[H])/Nc1cc(ccc1Cl)C(F)(F)F
OpenEye OEToolkits 1.5.0	[H]N=C(N)NC(=N[H])Nc1cc(ccc1Cl)C(F)(F)F
ACDLabs 10.04	Clc1ccc(cc1NC(=[N@H])NC(=[N@H])N)C(F)(F)F

Name:

N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide;
2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-chloro-4-(trifluoromethyl)benzene

ChEMBL:

CHEMBL219484

DrugBank:

DB08478

ZINC:

ZINC000000073041

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).