A1A7W

[(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol

Created:	2024-09-17
Last modified:	2025-06-11

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1 entries where A1A7W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	3
Bond Count	37
Aromatic Bond Count	10

2D diagram of A1A7W

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Chemical Component Summary
Name	[(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(1~{S},3~{S},4~{R})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
Formula	C₁₃ H₁₆ N₄ O
Molecular Weight	244.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1C2CCC(C2)N1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC[CH]1[CH]2CC[CH](C2)N1c3ncnc4[nH]ccc34
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3C4CCC(C4)C3CO
Canonical SMILES	CACTVS	3.385	OC[C@@H]1[C@@H]2CC[C@@H](C2)N1c3ncnc4[nH]ccc34
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3[C@H]4CC[C@H](C4)[C@H]3CO
InChI	InChI	1.06	InChI=1S/C13H16N4O/c18-6-11-8-1-2-9(5-8)17(11)13-10-3-4-14-12(10)15-7-16-13/h3-4,7-9,11,18H,1-2,5-6H2,(H,14,15,16)/t8-,9+,11-/m1/s1
InChIKey	InChI	1.06	WUDUGGMBZHUWCL-WCABBAIRSA-N

Related Resource References

Resource Name	Reference
PubChem	175667910

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.