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- ChemComp-GZK: 1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichloroph... -

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Basic information

EntryDatabase: PDB chemical components / ID: GZK
NameName: 1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C16H14Cl2N4O3S / Number of atoms: 40 / Formula weight: 413.278 / Formal charge: 0
Others

6i10

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GZK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I10
History
Create componentOct 27, 2018
Initial releaseFeb 27, 2019
External linksUniChem / ChemSpider / 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

CACTVS 3.385Clc1ccc(CN2C=Nc3n(ncc3C2=O)[CH]4CC[S](=O)(=O)C4)cc1Cl
OpenEye OEToolkits 2.0.6c1cc(c(cc1CN2C=Nc3c(cnn3C4CCS(=O)(=O)C4)C2=O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CN2C=Nc3n(ncc3C2=O)[C@@H]4CC[S](=O)(=O)C4)cc1Cl
OpenEye OEToolkits 2.0.6c1cc(c(cc1CN2C=Nc3c(cnn3[C@@H]4CCS(=O)(=O)C4)C2=O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C16H14Cl2N4O3S/c17-13-2-1-10(5-14(13)18)7-21-9-19-15-12(16(21)23)6-20-22(15)11-3-4-26(24,25)8-11/h1-2,5-6,9,11H,3-4,7-8H2/t11-/m1/s1

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InChIKey

InChI 1.03PPZWUQVIYVDZNY-LLVKDONJSA-N

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PDB entries

Showing all 1 items

PDB-6i10:
CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 2

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