A1L2T

~{N}4-(1,3-benzodioxol-5-ylmethyl)-6-(1~{H}-indol-4-yl)pyrimidine-2,4-diamine

Created:	2024-07-04
Last modified:	2025-02-26

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2 entries where A1L2T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	22

2D diagram of A1L2T

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Chemical Component Summary
Name	~{N}4-(1,3-benzodioxol-5-ylmethyl)-6-(1~{H}-indol-4-yl)pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	~{N}4-(1,3-benzodioxol-5-ylmethyl)-6-(1~{H}-indol-4-yl)pyrimidine-2,4-diamine
Formula	C₂₀ H₁₇ N₅ O₂
Molecular Weight	359.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1nc(NCc2ccc3OCOc3c2)cc(n1)c4cccc5[nH]ccc45
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2cc[nH]c2c1)c3cc(nc(n3)N)NCc4ccc5c(c4)OCO5
Canonical SMILES	CACTVS	3.385	Nc1nc(NCc2ccc3OCOc3c2)cc(n1)c4cccc5[nH]ccc45
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2cc[nH]c2c1)c3cc(nc(n3)N)NCc4ccc5c(c4)OCO5
InChI	InChI	1.06	InChI=1S/C20H17N5O2/c21-20-24-16(13-2-1-3-15-14(13)6-7-22-15)9-19(25-20)23-10-12-4-5-17-18(8-12)27-11-26-17/h1-9,22H,10-11H2,(H3,21,23,24,25)
InChIKey	InChI	1.06	SPALQHNRNFKUDI-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.