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- ChemComp-083: 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 083
NameName: 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide

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Chemical information

Composition
Formula: C21H18N6 / Number of atoms: 45 / Formula weight: 354.408 / Formal charge: 0
Others

4bfq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 83 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BFQ
History
Create componentMar 21, 2013
Initial releaseMay 22, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01n1c(cc(nc1C(=N/c4nc(c2ncccc2)cc3c4cccc3)/N)C)C
CACTVS 3.385Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)C(=Nc2c3ccccc3cc(n2)c4ccccn4)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)/C(=N/c2c3ccccc3cc(n2)c4ccccn4)/N)C

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InChI

InChI 1.03InChI=1S/C21H18N6/c1-13-11-14(2)25-21(24-13)19(22)27-20-16-8-4-3-7-15(16)12-18(26-20)17-9-5-6-10-23-17/h3-12H,1-2H3,(H2,22,26,27)

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InChIKey

InChI 1.03YKSJLEVXPOMXPZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,6-dimethyl-N'-[3-(pyridin-2-yl)isoquinolin-1-yl]pyrimidine-2-carboximidamide
OpenEye OEToolkits 1.9.24,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide

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PDB entries

Showing all 1 items

PDB-4bfq:
Assembly of a triple pi-stack of ligands in the binding site of Aplysia californica acetylcholine binding protein (AChBP)

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