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- ChemComp-1IS: N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1IS
NameName: N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine
Synonyms: N-((1s,3s)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl)benzo[d]thiazol-2-amine

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Chemical information

Composition
Formula: C18H17N5OS / Number of atoms: 42 / Formula weight: 351.425 / Formal charge: 0
Others

4p0n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1IS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P0N
History
Create componentFeb 26, 2014
Initial releaseOct 1, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n1c5ccccc5sc1NC4CC(n2c3ncccc3nc2OC)C4
CACTVS 3.385COc1nc2cccnc2n1[CH]3C[CH](C3)Nc4sc5ccccc5n4
OpenEye OEToolkits 1.7.6COc1nc2cccnc2n1C3CC(C3)Nc4nc5ccccc5s4

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SMILES CANONICAL

CACTVS 3.385COc1nc2cccnc2n1[C@@H]3C[C@H](C3)Nc4sc5ccccc5n4
OpenEye OEToolkits 1.7.6COc1nc2cccnc2n1C3CC(C3)Nc4nc5ccccc5s4

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InChI

InChI 1.03InChI=1S/C18H17N5OS/c1-24-18-22-14-6-4-8-19-16(14)23(18)12-9-11(10-12)20-17-21-13-5-2-3-7-15(13)25-17/h2-8,11-12H,9-10H2,1H3,(H,20,21)/t11-,12-

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InChIKey

InChI 1.03QSZCDYHTHAAFAW-HAQNSBGRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine
OpenEye OEToolkits 1.7.6N-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine

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PDB entries

Showing all 1 items

PDB-4p0n:
Crystal structure of PDE10a with a novel Imidazo[4,5-b]pyridine inhibitor

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