RJ1

N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide

Created:	2008-06-17
Last modified:	2021-03-01

Find Related PDB Entry
1 entries where RJ1 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
Synonyms	2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-chloro-4-(trifluoromethyl)benzene
Systematic Name (OpenEye OEToolkits)	3-carbamimidoyl-1-[2-chloro-5-(trifluoromethyl)phenyl]guanidine
Formula	C₉ H₉ Cl F₃ N₅
Molecular Weight	279.649
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1NC(=[N@H])NC(=[N@H])N)C(F)(F)F
SMILES	CACTVS	3.341	NC(=N)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)NC(=N[H])Nc1cc(ccc1Cl)C(F)(F)F
Canonical SMILES	CACTVS	3.341	NC(=N)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(\N)/N/C(=N\[H])/Nc1cc(ccc1Cl)C(F)(F)F
InChI	InChI	1.03	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	InChI	1.03	IGFTZEOFHWPCDL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08478
Name	N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
Groups	experimental
Synonyms	N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide 2-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylene)guanidine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thymidylate synthase	MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDR...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682