Chemical Components in the PDB

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8ZK : Summary

Code

8ZK

One-letter code

X

Molecule name

~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide

Formula

C25 H28 Cl N5 O2 S

Formal charge

0

Molecular weight

498.04 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1cc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(c1)C(=O)NC4CCNCC4
SMILES OpenEye OEToolkits 2.0.6 CCc1cc(cc(c1)Nc2ncc(s2)C(=O)Nc3c(cccc3Cl)C)C(=O)NC4CCNCC4
Canonical SMILES CACTVS 3.385 CCc1cc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(c1)C(=O)NC4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1cc(cc(c1)Nc2ncc(s2)C(=O)Nc3c(cccc3Cl)C)C(=O)NC4CCNCC4

IUPAC InChI

InChI=1S/C25H28ClN5O2S/c1-3-16-11-17(23(32)29-18-7-9-27-10-8-18)13-19(12-16)30-25-28-14-21(34-25)24(33)31-22-15(2)5-4-6-20(22)26/h4-6,11-14,18,27H,3,7-10H2,1-2H3,(H,28,30)(H,29,32)(H,31,33)

IUPAC InChI key

AVCRYIXULVHLPG-UHFFFAOYSA-N
8ZK

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-31

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned