A1A58

[(2S,4S)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol

Created:	2024-09-10
Last modified:	2025-06-11

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1 entries where A1A58 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	2
Bond Count	32
Aromatic Bond Count	10

2D diagram of A1A58

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Chemical Component Summary
Name	[(2S,4S)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(2~{S},4~{S})-4-fluoranyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
Formula	C₁₁ H₁₃ F N₄ O
Molecular Weight	236.246
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC(F)CN1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC[CH]1C[CH](F)CN1c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC(CC3CO)F
Canonical SMILES	CACTVS	3.385	OC[C@@H]1C[C@H](F)CN1c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3C[C@H](C[C@H]3CO)F
InChI	InChI	1.06	InChI=1S/C11H13FN4O/c12-7-3-8(5-17)16(4-7)11-9-1-2-13-10(9)14-6-15-11/h1-2,6-8,17H,3-5H2,(H,13,14,15)/t7-,8-/m0/s1
InChIKey	InChI	1.06	SXAWBYVRAIILLK-YUMQZZPRSA-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.