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- ChemComp-AWR: 4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan... -

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Basic information

EntryDatabase: PDB chemical components / ID: AWR
NameName: 4-(7-methoxy-1-(trifluoromethyl)-9H-pyrido[3,4-B]indol-9-yl)butan-1-amine

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Chemical information

Composition
Formula: C17H18F3N3O / Number of atoms: 42 / Formula weight: 337.34 / Formal charge: 0
Others

5aik

Type: non-polymer / PDB classification: HETAIN / Three letter code: AWR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AIK
History
Create componentFeb 15, 2015
Initial releaseFeb 25, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01FC(F)(F)c3nccc2c1c(cc(OC)cc1)n(c23)CCCCN
CACTVS 3.385COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F
OpenEye OEToolkits 1.7.6COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F
OpenEye OEToolkits 1.7.6COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H18F3N3O/c1-24-11-4-5-12-13-6-8-22-16(17(18,19)20)15(13)23(14(12)10-11)9-3-2-7-21/h4-6,8,10H,2-3,7,9,21H2,1H3

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InChIKey

InChI 1.03JVBWXORXTBDUMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[7-methoxy-1-(trifluoromethyl)-9H-beta-carbolin-9-yl]butan-1-amine
OpenEye OEToolkits 1.7.64-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine

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PDB entries

Showing all 1 items

PDB-5aik:
Human DYRK1A in complex with LDN-211898

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