A1A8G

[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol

Created:	2024-09-19
Last modified:	2025-06-11

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1 entries where A1A8G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	46
Aromatic Bond Count	10

2D diagram of A1A8G

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Chemical Component Summary
Name	[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(3~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol
Formula	C₁₆ H₂₂ N₄ O
Molecular Weight	286.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2(CCCCC2)CN1c1ncnc2[NH]ccc21
SMILES	CACTVS	3.385	OC[CH]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)CC3CO
Canonical SMILES	CACTVS	3.385	OC[C@@H]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)C[C@H]3CO
InChI	InChI	1.06	InChI=1S/C16H22N4O/c21-9-12-8-16(5-2-1-3-6-16)10-20(12)15-13-4-7-17-14(13)18-11-19-15/h4,7,11-12,21H,1-3,5-6,8-10H2,(H,17,18,19)/t12-/m0/s1
InChIKey	InChI	1.06	PLOGNNSDJGUVLL-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	175667923

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.