A1A8J

2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-2,3-dihydro-1H-inden-2-ol

Created:	2024-09-20
Last modified:	2025-06-11

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1 entries where A1A8J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	48
Aromatic Bond Count	16

2D diagram of A1A8J

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Chemical Component Summary
Name	2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-2,3-dihydro-1H-inden-2-ol
Systematic Name (OpenEye OEToolkits)	2-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-1,3-dihydroinden-2-ol
Formula	C₁₉ H₂₀ N₄ O
Molecular Weight	320.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1(Cc2ccccc2C1)C1CCCN1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC1(Cc2ccccc2C1)[CH]3CCCN3c4ncnc5[nH]ccc45
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)CC(C2)(C3CCCN3c4c5cc[nH]c5ncn4)O
Canonical SMILES	CACTVS	3.385	OC1(Cc2ccccc2C1)[C@H]3CCCN3c4ncnc5[nH]ccc45
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)CC(C2)([C@H]3CCCN3c4c5cc[nH]c5ncn4)O
InChI	InChI	1.06	InChI=1S/C19H20N4O/c24-19(10-13-4-1-2-5-14(13)11-19)16-6-3-9-23(16)18-15-7-8-20-17(15)21-12-22-18/h1-2,4-5,7-8,12,16,24H,3,6,9-11H2,(H,20,21,22)/t16-/m1/s1
InChIKey	InChI	1.06	MWZDBDHLXQKPPA-MRXNPFEDSA-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.