A1A77

[(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol

Created:	2024-09-18
Last modified:	2025-06-11

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1 entries where A1A77 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	37
Aromatic Bond Count	10

2D diagram of A1A77

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Chemical Component Summary
Name	[(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(2~{R})-4-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol
Formula	C₁₂ H₁₇ N₅ O
Molecular Weight	247.296
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CC(CO)N(CC1)c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	CN1CCN([CH](CO)C1)c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(C(C1)CO)c2c3cc[nH]c3ncn2
Canonical SMILES	CACTVS	3.385	CN1CCN([C@@H](CO)C1)c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN([C@H](C1)CO)c2c3cc[nH]c3ncn2
InChI	InChI	1.06	InChI=1S/C12H17N5O/c1-16-4-5-17(9(6-16)7-18)12-10-2-3-13-11(10)14-8-15-12/h2-3,8-9,18H,4-7H2,1H3,(H,13,14,15)/t9-/m1/s1
InChIKey	InChI	1.06	AHSJKXMQYAVIME-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.