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Summary Geometry Related PDB entries

YR6

Summary

Name:	(2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
Formula:	C19 H14 F N5 O5 S
Formal charge:	0
Formula weight:	443.408 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
OpenEye OEToolkits	2.0.7	(~{Z})-2-cyano-~{N}-[4-(3-fluorophenyl)-5-methylsulfonyl-pyrimidin-2-yl]-3-(5-methyl-1,2-oxazol-4-yl)-3-oxidanyl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1nc(c2cccc(F)c2)c(cn1)S(C)(=O)=O
InChI	InChI	1.06	InChI=1S/C19H14FN5O5S/c1-10-14(8-23-30-10)17(26)13(7-21)18(27)25-19-22-9-15(31(2,28)29)16(24-19)11-4-3-5-12(20)6-11/h3-6,8-9,26H,1-2H3,(H,22,24,25,27)/b17-13-
InChIKey	InChI	1.06	KHDIFRJVCJOWNQ-LGMDPLHJSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oncc1\C(O)=C(/C#N)C(=O)Nc2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O
SMILES	CACTVS	3.385	Cc1oncc1C(O)=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=O)C)/O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cno1)C(=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=O)C)O

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