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- ChemComp-HUC: 6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUC
NameName: 6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine

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Chemical information

Composition
Formula: C14H17BrClN3 / Number of atoms: 36 / Formula weight: 342.662 / Formal charge: 0
Others

7e0u

Type: non-polymer / PDB classification: HETAIN / Three letter code: HUC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E0U
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 3.385Cl[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
OpenEye OEToolkits 2.0.7c1c(cc(c2c1[nH]nc2)NCC3CCCCC3Cl)Br

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SMILES CANONICAL

CACTVS 3.385Cl[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]3Cl)Br

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InChI

InChI 1.03InChI=1S/C14H17BrClN3/c15-10-5-13(11-8-18-19-14(11)6-10)17-7-9-3-1-2-4-12(9)16/h5-6,8-9,12,17H,1-4,7H2,(H,18,19)/t9-,12-/m0/s1

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InChIKey

InChI 1.03BLJSKYLBFPXWFR-CABZTGNLSA-N

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PDB entries

Showing all 1 items

PDB-7e0u:
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-chlorocyclohexyl)methyl)-1H-indazol-4-amine (39)

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