A1A68

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

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

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1 entries where A1A68 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	15

2D diagram of A1A68

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Chemical Component Summary
Name	(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(thiophen-2-yl)propan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-thiophen-2-yl-propan-1-ol
Formula	C₁₃ H₁₄ N₄ O S
Molecular Weight	274.341
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Nc1ncnc2[NH]ccc12)Cc1cccs1
SMILES	CACTVS	3.385	OC[CH](Cc1sccc1)Nc2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)CC(CO)Nc2c3cc[nH]c3ncn2
Canonical SMILES	CACTVS	3.385	OC[C@H](Cc1sccc1)Nc2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
InChI	InChI	1.06	InChI=1S/C13H14N4OS/c18-7-9(6-10-2-1-5-19-10)17-13-11-3-4-14-12(11)15-8-16-13/h1-5,8-9,18H,6-7H2,(H2,14,15,16,17)/t9-/m0/s1
InChIKey	InChI	1.06	PBCUVDASBQODKV-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.