A1A3E

(6S)-1-(4-chlorophenyl)-6-ethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

Created:	2024-08-23
Last modified:	2025-02-26

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1 entries where A1A3E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	6

2D diagram of A1A3E

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Chemical Component Summary
Name	(6S)-1-(4-chlorophenyl)-6-ethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	(2~{S})-1-(4-chlorophenyl)-2-ethyl-2~{H}-1,3,5-triazine-4,6-diamine
Formula	C₁₁ H₁₄ Cl N₅
Molecular Weight	251.715
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1)N1C(N)=NC(N)=NC1CC
SMILES	CACTVS	3.385	CC[CH]1N=C(N)N=C(N)N1c2ccc(Cl)cc2
SMILES	OpenEye OEToolkits	2.0.7	CCC1N=C(N=C(N1c2ccc(cc2)Cl)N)N
Canonical SMILES	CACTVS	3.385	CC[C@H]1N=C(N)N=C(N)N1c2ccc(Cl)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC[C@H]1N=C(N=C(N1c2ccc(cc2)Cl)N)N
InChI	InChI	1.06	InChI=1S/C11H14ClN5/c1-2-9-15-10(13)16-11(14)17(9)8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H4,13,14,15,16)/t9-/m0/s1
InChIKey	InChI	1.06	WUZZGEOZQYQDRK-VIFPVBQESA-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.