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- ChemComp-RCW: 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline -

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Basic information

EntryDatabase: PDB chemical components / ID: RCW
NameName: 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline / Synonyms: MMG-0752

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Chemical information

Composition
Formula: C8H7BrN4 / Number of atoms: 20 / Formula weight: 239.072 / Formal charge: 0
Others

7ah6

Type: non-polymer / PDB classification: HETAIN / Three letter code: RCW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AH6
History
Create componentSep 24, 2020
Modify synonymsOct 5, 2020
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385Nc1ccc(Br)cc1c2[nH]cnn2
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)c2[nH]cnn2)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(Br)cc1c2[nH]cnn2
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)c2[nH]cnn2)N

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InChI

InChI 1.03InChI=1S/C8H7BrN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)

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InChIKey

InChI 1.03OCWUWXKYIUUICS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ah6:
Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0752

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