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- ChemComp-VK9: ~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: VK9
NameName: ~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide

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Chemical information

Composition
Formula: C18H27N7O2S2 / Number of atoms: 56 / Formula weight: 437.583 / Formal charge: 0
Others

8crl

Type: non-polymer / PDB classification: HETAIN / Three letter code: VK9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CRL
History
Create componentMar 9, 2023
Initial releaseJun 7, 2023
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

CACTVS 3.385Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[CH]3CCSS3)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC(=O)CCCCC3CCSS3)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)N

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InChI

InChI 1.06InChI=1S/C18H27N7O2S2/c19-17-16-18(23-11-22-17)25(12-24-16)10-15(27)21-8-3-7-20-14(26)5-2-1-4-13-6-9-28-29-13/h11-13H,1-10H2,(H,20,26)(H,21,27)(H2,19,22,23)/t13-/m1/s1

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InChIKey

InChI 1.06AIPYQGISPXYWAZ-CYBMUJFWSA-N

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PDB entries

Showing all 1 items

PDB-8crl:
Crystal structure of LplA1 in complex with the inhibitor C3 (Listeria monocytogenes)

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