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- ChemComp-GIT: [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate -

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Basic information

EntryDatabase: PDB chemical components / ID: GIT
NameName: [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate

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Chemical information

Composition
Formula: C20H20N4O3 / Number of atoms: 47 / Formula weight: 364.398 / Formal charge: 0
Others

7tcz

Type: non-polymer / PDB classification: HETAIN / Three letter code: GIT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TCZ
History
Create componentJan 1, 2022
Initial releaseJan 12, 2022
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 12.01O=C(C)Cn1nnc(c2ccccc2)c1COC(=O)NCc1ccccc1
CACTVS 3.385CC(=O)Cn1nnc(c1COC(=O)NCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CC(=O)Cn1c(c(nn1)c2ccccc2)COC(=O)NCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(=O)Cn1nnc(c1COC(=O)NCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CC(=O)Cn1c(c(nn1)c2ccccc2)COC(=O)NCc3ccccc3

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InChI

InChI 1.03InChI=1S/C20H20N4O3/c1-15(25)13-24-18(19(22-23-24)17-10-6-3-7-11-17)14-27-20(26)21-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,26)

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InChIKey

InChI 1.03WXRQXWFHRZFFIN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate
OpenEye OEToolkits 2.0.7[3-(2-oxidanylidenepropyl)-5-phenyl-1,2,3-triazol-4-yl]methyl ~{N}-(phenylmethyl)carbamate

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PDB entries

Showing all 1 items

PDB-7tcz:
Human cytomegalovirus protease mutant (C84A, C87A, C138A, C202A) in complex with inhibitor

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