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- ChemComp-HU0: 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: HU0
NameName: 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol

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Chemical information

Composition
Formula: C14H12BrN3O / Number of atoms: 31 / Formula weight: 318.169 / Formal charge: 0
Others

7e0p

Type: non-polymer / PDB classification: HETAIN / Three letter code: HU0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E0P
History
Create componentFeb 1, 2021
Initial releaseJul 21, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / 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 3.385Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2cc(cc3c2cn[nH]3)Br)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2cc(cc3c2cn[nH]3)Br)O

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InChI

InChI 1.03InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)

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InChIKey

InChI 1.03YLKYPFSLPHIKQR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7e0p:
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 4-(((6-Bromo-1H-indazol-4-yl)amino)methyl)phenol (2)

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