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- ChemComp-82S: (1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane -

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Basic information

EntryDatabase: PDB chemical components / ID: 82S
NameName: (1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane

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Chemical information

Composition
Formula: C10H17Br / Number of atoms: 28 / Formula weight: 217.146 / Formal charge: 0
Others

5uap

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 82S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UAP
History
Create componentDec 20, 2016
Modify atom idApr 5, 2017
Initial releaseApr 12, 2017
Other modificationDec 11, 2019
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01C1(C2(CCC(C1)C2(C)C)C)Br
CACTVS 3.385CC1(C)[CH]2CC[C]1(C)[CH](Br)C2
OpenEye OEToolkits 2.0.6CC1(C2CCC1(C(C2)Br)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Br)C2
OpenEye OEToolkits 2.0.6C[C@@]12CC[C@@H](C1(C)C)C[C@H]2Br

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InChI

InChI 1.03InChI=1S/C10H17Br/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

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InChIKey

InChI 1.03OTOQMOVZIUGCQE-MRTMQBJTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
OpenEye OEToolkits 2.0.6(1~{R},2~{R},4~{R})-2-bromanyl-1,7,7-trimethyl-bicyclo[2.2.1]heptane

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PDB entries

Showing all 1 items

PDB-5uap:
Crystal Structure of CYP2B6 (Y226H/K262R) in complex with Bornyl Bromide

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