Chemical Components in the PDB

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2WH : Summary

Code

2WH

One-letter code

X

Molecule name

1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
OpenEye OEToolkits 1.7.6 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea

Formula

C22 H24 N6 O2 S

Formal charge

0

Molecular weight

436.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCc1ncn(c1)CCC)Nc2nc3ccc(cc3s2)c4cc(OC)cnc4
SMILES CACTVS 3.385 CCCn1cnc(CCNC(=O)Nc2sc3cc(ccc3n2)c4cncc(OC)c4)c1
SMILES OpenEye OEToolkits 1.7.6 CCCn1cc(nc1)CCNC(=O)Nc2nc3ccc(cc3s2)c4cc(cnc4)OC
Canonical SMILES CACTVS 3.385 CCCn1cnc(CCNC(=O)Nc2sc3cc(ccc3n2)c4cncc(OC)c4)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCn1cc(nc1)CCNC(=O)Nc2nc3ccc(cc3s2)c4cc(cnc4)OC

IUPAC InChI

InChI=1S/C22H24N6O2S/c1-3-8-28-13-17(25-14-28)6-7-24-21(29)27-22-26-19-5-4-15(10-20(19)31-22)16-9-18(30-2)12-23-11-16/h4-5,9-14H,3,6-8H2,1-2H3,(H2,24,26,27,29)

IUPAC InChI key

VYPWROGLWNYKDD-UHFFFAOYSA-N
2WH

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-11

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned