A1A72

(1R,2R)-1-(4-chlorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol

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

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	2
Bond Count	39
Aromatic Bond Count	16

2D diagram of A1A72

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Chemical Component Summary
Name	(1R,2R)-1-(4-chlorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{R})-1-(4-chlorophenyl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol
Formula	C₁₅ H₁₅ Cl N₄ O₂
Molecular Weight	318.758
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1)C(O)C(CO)Nc1ncnc2[NH]ccc21
SMILES	CACTVS	3.385	OC[CH](Nc1ncnc2[nH]ccc12)[CH](O)c3ccc(Cl)cc3
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(C(CO)Nc2c3cc[nH]c3ncn2)O)Cl
Canonical SMILES	CACTVS	3.385	OC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](O)c3ccc(Cl)cc3
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[C@H]([C@@H](CO)Nc2c3cc[nH]c3ncn2)O)Cl
InChI	InChI	1.06	InChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13-/m1/s1
InChIKey	InChI	1.06	MPXKANAKQHESJS-CHWSQXEVSA-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.