Chemical Components in the PDB

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DU6 : Summary

Code

DU6

One-letter code

X

Molecule name

1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

Formula

C19 H15 N5 O S

Formal charge

0

Molecular weight

361.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4
Canonical SMILES CACTVS 3.385 O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4

IUPAC InChI

InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)

IUPAC InChI key

JCNMORLJVKCDDB-UHFFFAOYSA-N
DU6

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-27

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned