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- ChemComp-RCT: 4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole -

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Basic information

EntryDatabase: PDB chemical components / ID: RCT
NameName: 4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole
Synonyms: MMG-0472; 5-[3-chloranyl-2-(2-phenylethyl)phenyl]-1H-1,2,3-triazole

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Chemical information

Composition
Formula: C16H14ClN3 / Number of atoms: 34 / Formula weight: 283.755 / Formal charge: 0
Others

7zv3

Type: non-polymer / PDB classification: HETAIN / Three letter code: RCT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZV3
History
Create componentSep 24, 2020
Modify synonymsOct 5, 2020
Modify model coordinates codeMay 20, 2022
Modify synonymsMay 20, 2022
Modify nameJun 27, 2022
Initial releaseJul 6, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385Clc1cccc(c2[nH]nnc2)c1CCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCc2c(cccc2Cl)c3cnn[nH]3

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c2[nH]nnc2)c1CCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCc2c(cccc2Cl)c3cnn[nH]3

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InChI

InChI 1.06InChI=1S/C16H14ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,19,20)

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InChIKey

InChI 1.06KSCUUNCHIFGAIO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zv3:
Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0472

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