A1A65

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

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

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1 entries where A1A65 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	10

2D diagram of A1A65

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Chemical Component Summary
Name	2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
Systematic Name (OpenEye OEToolkits)	2-[(2~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
Formula	C₁₃ H₁₈ N₄ O
Molecular Weight	246.308
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)C1CCCN1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	CC(C)(O)[CH]1CCCN1c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C1CCCN1c2c3cc[nH]c3ncn2)O
Canonical SMILES	CACTVS	3.385	CC(C)(O)[C@@H]1CCCN1c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)([C@@H]1CCCN1c2c3cc[nH]c3ncn2)O
InChI	InChI	1.06	InChI=1S/C13H18N4O/c1-13(2,18)10-4-3-7-17(10)12-9-5-6-14-11(9)15-8-16-12/h5-6,8,10,18H,3-4,7H2,1-2H3,(H,14,15,16)/t10-/m0/s1
InChIKey	InChI	1.06	XCKSFBNJMCSRHO-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.