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Summary Geometry Related PDB entries

D7R

Summary

Name:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
Formula:	C20 H16 F2 N4 O4 S
Formal charge:	0
Formula weight:	446.427 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-d][1,2,4]triazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H16F2N4O4S/c1-11-5-16(26-10-24-25-19(27)18(11)26)14-6-12(9-31(2,28)29)8-23-20(14)30-17-4-3-13(21)7-15(17)22/h3-8,10H,9H2,1-2H3,(H,25,27)
InChIKey	InChI	1.03	ZZEZLTPORDOZNW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
SMILES	CACTVS	3.385	Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n2c1C(=O)NN=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n2c1C(=O)NN=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C

221716

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