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- ChemComp-4H5: (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 4H5
NameName: (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile

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Chemical information

Composition
Formula: C14H10ClN3O / Number of atoms: 29 / Formula weight: 271.702 / Formal charge: 0
Others

4yu2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4H5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YU2
History
Create componentMar 18, 2015
Initial releaseMar 25, 2015
External linksUniChem / ChemSpider / 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 12.01c21ccc(cc1n(c3c2ccnc3Cl)CC#N)OC
CACTVS 3.385COc1ccc2c(c1)n(CC#N)c3c(Cl)nccc23
OpenEye OEToolkits 1.9.2COc1ccc2c3ccnc(c3n(c2c1)CC#N)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(c1)n(CC#N)c3c(Cl)nccc23
OpenEye OEToolkits 1.9.2COc1ccc2c3ccnc(c3n(c2c1)CC#N)Cl

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InChI

InChI 1.03InChI=1S/C14H10ClN3O/c1-19-9-2-3-10-11-4-6-17-14(15)13(11)18(7-5-16)12(10)8-9/h2-4,6,8H,7H2,1H3

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InChIKey

InChI 1.03BKIAHCJPMJSHSQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile
OpenEye OEToolkits 1.9.22-(1-chloranyl-7-methoxy-pyrido[3,4-b]indol-9-yl)ethanenitrile

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PDB entries

Showing all 1 items

PDB-4yu2:
Crystal structure of DYRK1A with harmine-derivatized AnnH-75 inhibitor

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