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- ChemComp-T90: 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: T90
NameName: 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

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Chemical information

Composition
Formula: C20H21N3O2S / Number of atoms: 47 / Formula weight: 367.465 / Formal charge: 0
Others

5kdc
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KDC
History
Create componentJun 8, 2016
Initial releaseAug 21, 2019
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 3.385COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O
OpenEye OEToolkits 2.0.5Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O
OpenEye OEToolkits 2.0.5Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C

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InChI

InChI 1.03InChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3

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InChIKey

InChI 1.03GBQPKTFARABQAW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ecl:
Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with HIV Reverse Transcriptase

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