ZHK

(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide

Created:	2013-04-05
Last modified:	2014-05-29

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1 entries where ZHK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	12

2D diagram of ZHK

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Chemical Component Summary
Name	(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
Systematic Name (OpenEye OEToolkits)	(2R)-2-[[5-cyano-4-(3,4-dichlorophenyl)-6-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
Formula	C₂₀ H₁₅ Cl₂ N₅ O₄ S₂
Molecular Weight	524.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC2=C(N=C(SC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C)NC2=O)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl
Canonical SMILES	CACTVS	3.385	C[C@@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl
InChI	InChI	1.03	InChI=1S/C20H15Cl2N5O4S2/c1-10(18(28)25-12-3-5-13(6-4-12)33(24,30)31)32-20-26-17(14(9-23)19(29)27-20)11-2-7-15(21)16(22)8-11/h2-8,10H,1H3,(H,25,28)(H2,24,30,31)(H,26,27,29)/t10-/m1/s1
InChIKey	InChI	1.03	YDJOCTZRWDYNJT-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	135566818, 71447321

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