A1A76

[(2S,3aS,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-2-yl]methanol

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

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1 entries where A1A76 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	3
Bond Count	40
Aromatic Bond Count	10

2D diagram of A1A76

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Chemical Component Summary
Name	[(2S,3aS,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-2-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{a}~{S},6~{a}~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrol-2-yl]methanol
Formula	C₁₄ H₁₈ N₄ O
Molecular Weight	258.319
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC2CCCC2N1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC[CH]1C[CH]2CCC[CH]2N1c3ncnc4[nH]ccc34
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3C4CCCC4CC3CO
Canonical SMILES	CACTVS	3.385	OC[C@@H]1C[C@@H]2CCC[C@@H]2N1c3ncnc4[nH]ccc34
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3[C@H]4CCC[C@H]4C[C@H]3CO
InChI	InChI	1.06	InChI=1S/C14H18N4O/c19-7-10-6-9-2-1-3-12(9)18(10)14-11-4-5-15-13(11)16-8-17-14/h4-5,8-10,12,19H,1-3,6-7H2,(H,15,16,17)/t9-,10-,12-/m0/s1
InChIKey	InChI	1.06	LPBXRBOJEMXNHI-NHCYSSNCSA-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.