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- ChemComp-7UP: 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carbox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7UP
NameName: 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide

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Chemical information

Composition
Formula: C22H19N3 / Number of atoms: 44 / Formula weight: 325.406 / Formal charge: 0
Others

4fue

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7UP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FUE
History
Create componentJul 1, 2012
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 12.01[N@H]=C(N)c4ccc3cc(C#Cc1ccc2c(c1)CCNC2)ccc3c4
CACTVS 3.370NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2cc1C#Cc3ccc4c(c3)CCNC4)C(=N)N

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SMILES CANONICAL

CACTVS 3.370NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc2cc(ccc2c1)C#Cc3ccc4c(c3)CCNC4)\N

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InChI

InChI 1.03InChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24)

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InChIKey

InChI 1.03ACKRFKIRNILEQJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide
OpenEye OEToolkits 1.7.66-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide

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PDB entries

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PDB-4fue:
Crystal Structure of the Urokinase

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