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- ChemComp-TT1: 4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: TT1
NameName: 4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole

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Chemical information

Composition
Formula: C20H16ClN3S2 / Number of atoms: 42 / Formula weight: 397.944 / Formal charge: 0
Others

2rki

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TT1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RKI
History
Create componentDec 18, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Clc1ccccc1CSc3nnc(c2sccc2)n3Cc4ccccc4
CACTVS 3.341Clc1ccccc1CSc2nnc(n2Cc3ccccc3)c4sccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cn2c(nnc2SCc3ccccc3Cl)c4cccs4

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SMILES CANONICAL

CACTVS 3.341Clc1ccccc1CSc2nnc(n2Cc3ccccc3)c4sccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cn2c(nnc2SCc3ccccc3Cl)c4cccs4

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InChI

InChI 1.03InChI=1S/C20H16ClN3S2/c21-17-10-5-4-9-16(17)14-26-20-23-22-19(18-11-6-12-25-18)24(20)13-15-7-2-1-3-8-15/h1-12H,13-14H2

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InChIKey

InChI 1.03FMDVHVQWAJPVKM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole
OpenEye OEToolkits 1.5.03-[(2-chlorophenyl)methylsulfanyl]-4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazole

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PDB entries

Showing all 1 items

PDB-2rki:
Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with a triazole derived NNRTI

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