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Summary Geometry PCM/PTM Related PDB entries

A1IZ9

Summary

Name:	1-[2-[5-fluoranyl-4-(2-fluorophenyl)pyridin-2-yl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Formula:	C23 H18 F2 N6 O
Formal charge:	0
Formula weight:	432.425 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[2-[5-fluoranyl-4-(2-fluorophenyl)pyridin-2-yl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H18F2N6O/c1-2-22(32)30-11-19-20(12-30)31(21-7-8-26-13-28-21)23(29-19)18-9-15(17(25)10-27-18)14-5-3-4-6-16(14)24/h3-10,13H,2,11-12H2,1H3
InChIKey	InChI	1.06	PGZOHCVGSDIBJR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cn4)c5ccccc5F
SMILES	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cn4)c5ccccc5F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cn3)F)c4ccccc4F)c5ccncn5)C1
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cn3)F)c4ccccc4F)c5ccncn5)C1

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