A1IZ8

1-[2-[5-(1,3-benzoxazol-4-yl)-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

Created:	2025-01-28
Last modified:	2025-02-12

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1 entries where A1IZ8 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	27

2D diagram of A1IZ8

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Chemical Component Summary
Name	1-[2-[5-(1,3-benzoxazol-4-yl)-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Systematic Name (OpenEye OEToolkits)	1-[2-[5-(1,3-benzoxazol-4-yl)-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Formula	C₂₅ H₁₈ F₂ N₆ O₂
Molecular Weight	472.446
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cc4F)c5cccc6ocnc56
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cccc5c4nco5)c6ccncn6)C1
Canonical SMILES	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cc4F)c5cccc6ocnc56
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cccc5c4nco5)c6ccncn6)C1
InChI	InChI	1.06	InChI=1S/C25H18F2N6O2/c1-2-23(34)32-10-19-20(11-32)33(22-6-7-28-12-29-22)25(31-19)16-8-15(17(26)9-18(16)27)14-4-3-5-21-24(14)30-13-35-21/h3-9,12-13H,2,10-11H2,1H3
InChIKey	InChI	1.06	ZGOQCOSBGSMYAX-UHFFFAOYSA-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.