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- ChemComp-R46: N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R46
NameName: N-{6-[4-(6-bromo-1,2-benzisothiazol-3-yl)phenoxy]hexyl}-N-methyl-2-propen-1-amine

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Chemical information

Composition
Formula: C23H27BrN2OS / Number of atoms: 55 / Formula weight: 459.442 / Formal charge: 0
Others

1h3b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R46 / Model coordinates PDB-ID: 1H3B
History
Create componentAug 25, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 10.04Brc3ccc1c(snc1c2ccc(OCCCCCCN(C\C=C)C)cc2)c3
CACTVS 3.341CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C
OpenEye OEToolkits 1.5.0CN(CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C

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SMILES CANONICAL

CACTVS 3.341CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C
OpenEye OEToolkits 1.5.0C[N@@](CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C

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InChI

InChI 1.03InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3

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InChIKey

InChI 1.03ZHDHSBKTLRLUCQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[4-(6-bromo-1,2-benzisothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine
OpenEye OEToolkits 1.5.06-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enyl-hexan-1-amine

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PDB entries

Showing all 1 items

PDB-1h3b:
Squalene-Hopene Cyclase

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