A1A6Z

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

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

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1 entries where A1A6Z 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 A1A6Z

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

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC(C)(C)CN1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	CC1(C)C[CH](CO)N(C1)c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CC(N(C1)c2c3cc[nH]c3ncn2)CO)C
Canonical SMILES	CACTVS	3.385	CC1(C)C[C@@H](CO)N(C1)c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC1(C[C@H](N(C1)c2c3cc[nH]c3ncn2)CO)C
InChI	InChI	1.06	InChI=1S/C13H18N4O/c1-13(2)5-9(6-18)17(7-13)12-10-3-4-14-11(10)15-8-16-12/h3-4,8-9,18H,5-7H2,1-2H3,(H,14,15,16)/t9-/m0/s1
InChIKey	InChI	1.06	AVDKBIKDIPMAKV-VIFPVBQESA-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.