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Summary Geometry PCM/PTM Related PDB entries

A1IZ7

Summary

Name:	1-[2-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Formula:	C23 H18 Cl F N6 O2
Formal charge:	0
Formula weight:	464.879 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[2-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-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/C23H18ClFN6O2/c1-2-21(32)30-11-17-18(12-30)31(20-8-9-26-13-27-20)22(28-17)14-4-3-5-15(10-14)33-23-16(24)6-7-19(25)29-23/h3-10,13H,2,11-12H2,1H3
InChIKey	InChI	1.06	VLZBIJTVQUIFKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cccc(Oc5nc(F)ccc5Cl)c4
SMILES	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cccc(Oc5nc(F)ccc5Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)Oc4c(ccc(n4)F)Cl)c5ccncn5)C1
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)Oc4c(ccc(n4)F)Cl)c5ccncn5)C1

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