A1A8H

[(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol

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

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1 entries where A1A8H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	10

2D diagram of A1A8H

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Chemical Component Summary
Name	[(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(7~{S})-6-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol
Formula	C₁₄ H₁₈ N₄ O
Molecular Weight	258.319
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2(CCC2)CN1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC[CH]1CC2(CCC2)CN1c3ncnc4[nH]ccc34
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCC4)CC3CO
Canonical SMILES	CACTVS	3.385	OC[C@@H]1CC2(CCC2)CN1c3ncnc4[nH]ccc34
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCC4)C[C@H]3CO
InChI	InChI	1.06	InChI=1S/C14H18N4O/c19-7-10-6-14(3-1-4-14)8-18(10)13-11-2-5-15-12(11)16-9-17-13/h2,5,9-10,19H,1,3-4,6-8H2,(H,15,16,17)/t10-/m0/s1
InChIKey	InChI	1.06	JKDCXEJVKAHQHT-JTQLQIEISA-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.