Chemical Components in the PDB

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ZHK : Summary

Code

ZHK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
OpenEye OEToolkits 1.7.6 (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

Formal charge

0

Molecular weight

524.4 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

YDJOCTZRWDYNJT-SNVBAGLBSA-N
ZHK

wwPDB Information

Atom count

48 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-05

Last modified at

2014-05-29

Status

Released

Obsoleted

Not Assigned