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Summary Geometry Related PDB entries

YPD

Summary

Name:	(2Z)-N-[4-(4-chlorobenzene-1-sulfonyl)phenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
Formula:	C20 H14 Cl N3 O5 S
Formal charge:	0
Formula weight:	443.86 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-N-[4-(4-chlorobenzene-1-sulfonyl)phenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
OpenEye OEToolkits	2.0.7	(~{Z})-~{N}-[4-(4-chlorophenyl)sulfonylphenyl]-2-cyano-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)Nc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1
InChI	InChI	1.06	InChI=1S/C20H14ClN3O5S/c1-12-18(11-23-29-12)19(25)17(10-22)20(26)24-14-4-8-16(9-5-14)30(27,28)15-6-2-13(21)3-7-15/h2-9,11,25H,1H3,(H,24,26)/b19-17-
InChIKey	InChI	1.06	CRJGEGMPYMIJCM-ZPHPHTNESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oncc1C(/O)=C(C#N)/C(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	Cc1oncc1C(O)=C(C#N)C(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl)/O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl)O

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