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Summary Geometry Related PDB entries

D7U

Summary

Name:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
Formula:	C21 H17 F2 N3 O4 S
Formal charge:	0
Formula weight:	445.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H17F2N3O4S/c1-12-7-17(26-6-5-24-20(27)19(12)26)15-8-13(11-31(2,28)29)10-25-21(15)30-18-4-3-14(22)9-16(18)23/h3-10H,11H2,1-2H3,(H,24,27)
InChIKey	InChI	1.03	IBSPXLZTKJQZHV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(n2C=CNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
SMILES	CACTVS	3.385	Cc1cc(n2C=CNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n2c1C(=O)NC=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n2c1C(=O)NC=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C

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