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- ChemComp-WW1: 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: WW1
NameName: 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

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Chemical information

Composition
Formula: C12H13N5S / Number of atoms: 31 / Formula weight: 259.33 / Formal charge: 0
Others

5s6d
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: WW1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S6D
History
Create componentNov 17, 2020
Initial releaseJul 13, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01c3nc1n(c(nn1)SCC(c2ccccc2)C)n3
CACTVS 3.385C[CH](CSc1nnc2[nH]cnn12)c3ccccc3
OpenEye OEToolkits 2.0.7CC(CSc1nnc2n1nc[nH]2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CSc1nnc2[nH]cnn12)c3ccccc3
OpenEye OEToolkits 2.0.7C[C@@H](CSc1nnc2n1nc[nH]2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C12H13N5S/c1-9(10-5-3-2-4-6-10)7-18-12-16-15-11-13-8-14-17(11)12/h2-6,8-9H,7H2,1H3,(H,13,14,15)/t9-/m0/s1

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InChIKey

InChI 1.03MWDGBNUBPZOQNW-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
OpenEye OEToolkits 2.0.73-[(2~{R})-2-phenylpropyl]sulfanyl-7~{H}-[1,2,4]triazolo[4,3-b][1,2,4]triazole

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PDB entries

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PDB-5son:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer

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