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- ChemComp-HU3: (1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: HU3
NameName: (1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol

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Chemical information

Composition
Formula: C14H18BrN3O / Number of atoms: 37 / Formula weight: 324.216 / Formal charge: 0
Others

7e0q

Type: non-polymer / PDB classification: HETAIN / Three letter code: HU3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E0Q
History
Create componentFeb 1, 2021
Initial releaseJul 21, 2021
External linksUniChem / ChemSpider / Brenda / 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 3.385O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
OpenEye OEToolkits 2.0.7c1c(cc(c2c1[nH]nc2)NCC3CCCCC3O)Br

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCCC[C@@H]1CNc2cc(Br)cc3[nH]ncc23
OpenEye OEToolkits 2.0.7c1c(cc(c2c1[nH]nc2)NC[C@H]3CCCC[C@@H]3O)Br

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InChI

InChI 1.03InChI=1S/C14H18BrN3O/c15-10-5-12(11-8-17-18-13(11)6-10)16-7-9-3-1-2-4-14(9)19/h5-6,8-9,14,16,19H,1-4,7H2,(H,17,18)/t9-,14+/m1/s1

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InChIKey

InChI 1.03KBSUKSFOQICUON-OTYXRUKQSA-N

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PDB entries

Showing all 1 items

PDB-7e0q:
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (22)

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