A1A66

[(6S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol

Created:	2024-09-16
Last modified:	2025-06-11

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	37
Aromatic Bond Count	10

2D diagram of A1A66

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Chemical Component Summary
Name	[(6S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(6~{S})-5-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol
Formula	C₁₃ H₁₆ N₄ O
Molecular Weight	244.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2(CC2)CN1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC[CH]1CC2(CC2)CN1c3ncnc4[nH]ccc34
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CC4)CC3CO
Canonical SMILES	CACTVS	3.385	OC[C@@H]1CC2(CC2)CN1c3ncnc4[nH]ccc34
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CC4)C[C@H]3CO
InChI	InChI	1.06	InChI=1S/C13H16N4O/c18-6-9-5-13(2-3-13)7-17(9)12-10-1-4-14-11(10)15-8-16-12/h1,4,8-9,18H,2-3,5-7H2,(H,14,15,16)/t9-/m0/s1
InChIKey	InChI	1.06	ZUCSUEFHNVYEEE-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.