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- ChemComp-1KW: ortho-carborane -

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Basic information

EntryDatabase: PDB chemical components / ID: 1KW
NameName: ortho-carborane

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Chemical information

Composition
Formula: C2B10 / Number of atoms: 12 / Formula weight: 132.131 / Formal charge: 0
Others

7r6h

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1KW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R6H
History
Create componentJun 23, 2021
Initial releaseJul 7, 2021
External linksUniChem / ChemSpider / 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 3.385[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[C]%11%12%19[B]%13%14%15[C]%16%17%18%19
OpenEye OEToolkits 2.0.7B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612

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SMILES CANONICAL

CACTVS 3.385[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[C]%11%12%19[B]%13%14%15[C]%16%17%18%19
OpenEye OEToolkits 2.0.7B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612

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InChI

InChI 1.03InChI=1S/C2B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11

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InChIKey

InChI 1.03FSDIYNDXPIJEFP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7r6h:
RHCC in complex with o-carborane

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