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Summary Geometry Related PDB entries

D89

Summary

Name:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one
Formula:	C22 H19 F2 N3 O4 S
Formal charge:	0
Formula weight:	459.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4~{H}-pyrrolo[1,2-a]pyrazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-6,8-11H,3,7,12H2,1-2H3
InChIKey	InChI	1.03	HEFLLXAQDOXBPR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c3cc(C)c4n3CC=NC4=O
SMILES	CACTVS	3.385	CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c3cc(C)c4n3CC=NC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Cc1cc(c(nc1)Oc2ccc(cc2F)F)c3cc(c4n3CC=NC4=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Cc1cc(c(nc1)Oc2ccc(cc2F)F)c3cc(c4n3CC=NC4=O)C

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