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Summary Geometry Related PDB entries

A1IZ8

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
Formula:	C25 H18 F2 N6 O2
Formal charge:	0
Formula weight:	472.446 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	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

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cc4F)c5cccc6ocnc56
SMILES	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cc4F)c5cccc6ocnc56
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cccc5c4nco5)c6ccncn6)C1
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cccc5c4nco5)c6ccncn6)C1

248335

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