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- ChemComp-HS0: 6-bromanyl-1~{H}-indazol-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: HS0
NameName: 6-bromanyl-1~{H}-indazol-4-amine

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Chemical information

Composition
Formula: C7H6BrN3 / Number of atoms: 17 / Formula weight: 212.047 / Formal charge: 0
Others

7e0o

Type: non-polymer / PDB classification: HETAIN / Three letter code: HS0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E0O
History
Create componentJan 29, 2021
Initial releaseJul 21, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / PubChem / SureChEMBL / ZINC / 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 3.385Nc1cc(Br)cc2[nH]ncc12
OpenEye OEToolkits 2.0.7c1c(cc2c(c1N)cn[nH]2)Br

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SMILES CANONICAL

CACTVS 3.385Nc1cc(Br)cc2[nH]ncc12
OpenEye OEToolkits 2.0.7c1c(cc2c(c1N)cn[nH]2)Br

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InChI

InChI 1.03InChI=1S/C7H6BrN3/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,9H2,(H,10,11)

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InChIKey

InChI 1.03JORDVWJEXMDSBI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7e0o:
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-1H-indazol-4-amine (1)

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