A1A78

[(2S,4R)-4-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

Created:	2024-09-18
Last modified:	2025-06-11

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	10

2D diagram of A1A78

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Chemical Component Summary
Name	[(2S,4R)-4-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(2~{S},4~{R})-4-~{tert}-butyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula	C₁₆ H₂₄ N₄ O
Molecular Weight	288.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)C1CC(CO)N(CC1)c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	CC(C)(C)[CH]1CCN([CH](CO)C1)c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C1CCN(C(C1)CO)c2c3cc[nH]c3ncn2
Canonical SMILES	CACTVS	3.385	CC(C)(C)[C@@H]1CCN([C@H](CO)C1)c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)[C@@H]1CCN([C@@H](C1)CO)c2c3cc[nH]c3ncn2
InChI	InChI	1.06	InChI=1S/C16H24N4O/c1-16(2,3)11-5-7-20(12(8-11)9-21)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12,21H,5,7-9H2,1-3H3,(H,17,18,19)/t11-,12+/m1/s1
InChIKey	InChI	1.06	RDCYKOUDKWSIAX-NEPJUHHUSA-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.