Chemical Components in the PDB

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EWK : Summary

Code

EWK

One-letter code

X

Molecule name

4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide

Formula

C22 H19 N3 O S2

Formal charge

0

Molecular weight

405.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4ccccc4)ccc2n1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N
Canonical SMILES CACTVS 3.385 Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4ccccc4)ccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N

IUPAC InChI

InChI=1S/C22H19N3OS2/c23-22-25-19-11-10-18(12-20(19)28-22)27-14-16-6-8-17(9-7-16)21(26)24-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,23,25)(H,24,26)

IUPAC InChI key

SHIMUUKQGMXWNC-UHFFFAOYSA-N
EWK

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-27

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned