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- ChemComp-D6I: 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]pyridin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: D6I
NameName: 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]pyridin-2-yl]pyrimidin-4-amine

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Chemical information

Composition
Formula: C21H23N7O / Number of atoms: 52 / Formula weight: 389.454 / Formal charge: 0
Others

4bzd

Type: non-polymer / PDB classification: HETAIN / Three letter code: D6I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BZD
History
Create componentJul 25, 2013
Initial releaseAug 13, 2014
Modify descriptorSep 5, 2014
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 12.01n2c1ccccc1n(c2)c4ncnc(Nc3ncc(OCCCN(C)C)cc3)c4
CACTVS 3.385CN(C)CCCOc1ccc(Nc2cc(ncn2)n3cnc4ccccc34)nc1
OpenEye OEToolkits 1.9.2CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCOc1ccc(Nc2cc(ncn2)n3cnc4ccccc34)nc1
OpenEye OEToolkits 1.9.2CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cccc4

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InChI

InChI 1.03InChI=1S/C21H23N7O/c1-27(2)10-5-11-29-16-8-9-19(22-13-16)26-20-12-21(24-14-23-20)28-15-25-17-6-3-4-7-18(17)28/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,22,23,24,26)

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InChIKey

InChI 1.03VKUXBRRQHBTQPW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(1H-benzimidazol-1-yl)-N-{5-[3-(dimethylamino)propoxy]pyridin-2-yl}pyrimidin-4-amine
OpenEye OEToolkits 1.9.26-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]pyridin-2-yl]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-4bzd:
Structure of CDK2 in complex with a benzimidazopyrimidine

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