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- ChemComp-28G: 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 28G
NameName: 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea

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Chemical information

Composition
Formula: C21H24N6O3S / Number of atoms: 55 / Formula weight: 440.519 / Formal charge: 0
Others

4mbc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MBC
History
Create componentSep 10, 2013
Initial releaseOct 16, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC\C=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4
CACTVS 3.385C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4
OpenEye OEToolkits 1.7.6C=CCNC(=O)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4

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SMILES CANONICAL

CACTVS 3.385C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4
OpenEye OEToolkits 1.7.6C=CCNC(=O)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4

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InChI

InChI 1.03InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)

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InChIKey

InChI 1.03AQPJGKCFASTZAW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
OpenEye OEToolkits 1.7.61-[5-(2-morpholin-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enyl-urea

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PDB entries

Showing all 1 items

PDB-4mbc:
Structure of Streptococcus pneumonia ParE in complex with AZ13053807

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