A1A6X

[(8R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol

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

Find Related PDB Entry
1 entries where A1A6X is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	10

2D diagram of A1A6X

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(8R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(8~{R})-7-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol
Formula	C₁₃ H₁₆ N₄ O₃
Molecular Weight	276.291
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2(CN1c1ncnc3[NH]ccc31)OCCO2
SMILES	CACTVS	3.385	OC[CH]1CC2(CN1c3ncnc4[nH]ccc34)OCCO2
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CC3CO)OCCO4
Canonical SMILES	CACTVS	3.385	OC[C@H]1CC2(CN1c3ncnc4[nH]ccc34)OCCO2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(C[C@@H]3CO)OCCO4
InChI	InChI	1.06	InChI=1S/C13H16N4O3/c18-6-9-5-13(19-3-4-20-13)7-17(9)12-10-1-2-14-11(10)15-8-16-12/h1-2,8-9,18H,3-7H2,(H,14,15,16)/t9-/m1/s1
InChIKey	InChI	1.06	KCPPNACDFMGYSX-SECBINFHSA-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.