Chemical Components in the PDB

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62E : Summary

Code

62E

One-letter code

X

Molecule name

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea
OpenEye OEToolkits 2.0.4 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea

Formula

C26 H28 N8 O S3

Formal charge

0

Molecular weight

564.749 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c2c(nc(NC(NCCC1CCN(CC1)CC)=O)s2)ccc3Sc5nnc6ccc(c4cccs4)nn56
SMILES CACTVS 3.385 CCN1CCC(CCNC(=O)Nc2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)CC1
SMILES OpenEye OEToolkits 2.0.4 CCN1CCC(CC1)CCNC(=O)Nc2nc3ccc(cc3s2)Sc4nnc5n4nc(cc5)c6cccs6
Canonical SMILES CACTVS 3.385 CCN1CCC(CCNC(=O)Nc2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)CC1
Canonical SMILES OpenEye OEToolkits 2.0.4 CCN1CCC(CC1)CCNC(=O)Nc2nc3ccc(cc3s2)Sc4nnc5n4nc(cc5)c6cccs6

IUPAC InChI

InChI=1S/C26H28N8OS3/c1-2-33-13-10-17(11-14-33)9-12-27-24(35)29-25-28-19-6-5-18(16-22(19)38-25)37-26-31-30-23-8-7-20(32-34(23)26)21-4-3-15-36-21/h3-8,15-17H,2,9-14H2,1H3,(H2,27,28,29,35)

IUPAC InChI key

TYRAWDXLPFZNOP-UHFFFAOYSA-N
62E

wwPDB Information

Atom count

66 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-15

Last modified at

2016-11-18

Status

Released

Obsoleted

Not Assigned