A1AEY

(6M)-1-[(imidazolidin-1-yl)methyl]-6-(1H-indol-3-yl)-1H-benzotriazole

Created:	2024-02-16
Last modified:	2024-08-21

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1 entries where A1AEY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	20

2D diagram of A1AEY

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Chemical Component Summary
Name	(6M)-1-[(imidazolidin-1-yl)methyl]-6-(1H-indol-3-yl)-1H-benzotriazole
Systematic Name (OpenEye OEToolkits)	1-(imidazolidin-1-ylmethyl)-6-(1~{H}-indol-3-yl)benzotriazole
Formula	C₁₈ H₁₈ N₆
Molecular Weight	318.376
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(cc2c1nnn2CN1CCNC1)c1c[NH]c2ccccc21
SMILES	CACTVS	3.385	C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CN5CCNC5
Canonical SMILES	CACTVS	3.385	C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CN5CCNC5
InChI	InChI	1.06	InChI=1S/C18H18N6/c1-2-4-16-14(3-1)15(10-20-16)13-5-6-17-18(9-13)24(22-21-17)12-23-8-7-19-11-23/h1-6,9-10,19-20H,7-8,11-12H2
InChIKey	InChI	1.06	SZWPVQXBHWXQID-UHFFFAOYSA-N

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.