A1EJO

3-[2-[(2~{S})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-amine

Created:	2025-01-16
Last modified:	2025-05-07

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1 entries where A1EJO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	20

2D diagram of A1EJO

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Chemical Component Summary
Name	3-[2-[(2~{S})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	3-[2-[(2~{S})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula	C₂₀ H₂₄ N₆ S
Molecular Weight	380.51
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH](C)c1sc2ccc(cc2n1)c3nn(c4ncnc(N)c34)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)c1nc2cc(ccc2s1)c3c4c(ncnc4n(n3)C(C)(C)C)N
Canonical SMILES	CACTVS	3.385	CC[C@H](C)c1sc2ccc(cc2n1)c3nn(c4ncnc(N)c34)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC[C@H](C)c1nc2cc(ccc2s1)c3c4c(ncnc4n(n3)C(C)(C)C)N
InChI	InChI	1.06	InChI=1S/C20H24N6S/c1-6-11(2)19-24-13-9-12(7-8-14(13)27-19)16-15-17(21)22-10-23-18(15)26(25-16)20(3,4)5/h7-11H,6H2,1-5H3,(H2,21,22,23)/t11-/m0/s1
InChIKey	InChI	1.06	TXNZKZSBYAOTIW-NSHDSACASA-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.