A1LV5

1-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine

Created:	2024-01-11
Last modified:	2024-11-06

Find Related PDB Entry
1 entries where A1LV5 is found as a standalone ligand

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	58
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	12

2D diagram of A1LV5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine
Systematic Name (OpenEye OEToolkits)	1-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine
Formula	C₂₀ H₂₆ Cl₂ N₁₀
Molecular Weight	477.393
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Clc1ccc(NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)Cl
Canonical SMILES	CACTVS	3.385	Clc1ccc(NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(\N/C(=N/[H])/Nc1ccc(cc1)Cl)/NCCCCN/C(=N/[H])/N/C(=N/[H])/Nc2ccc(cc2)Cl
InChI	InChI	1.06	InChI=1S/C20H26Cl2N10/c21-13-3-7-15(8-4-13)29-19(25)31-17(23)27-11-1-2-12-28-18(24)32-20(26)30-16-9-5-14(22)6-10-16/h3-10H,1-2,11-12H2,(H5,23,25,27,29,31)(H5,24,26,28,30,32)
InChIKey	InChI	1.06	LOQFOZRLPPGNQV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	163749323, 172408430

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.