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- ChemComp-6OQ: 2-ethyl-1,2-dihydro-1,2-azaborinine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6OQ
NameName: 2-ethyl-1,2-dihydro-1,2-azaborinine

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Chemical information

Composition
Formula: C6H10BN / Number of atoms: 18 / Formula weight: 106.961 / Formal charge: 0
Others

5jws

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6OQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JWS
History
Create componentMay 13, 2016
Initial releaseSep 21, 2016
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

ACDLabs 12.01CCB1NC=CC=C1
CACTVS 3.385CCB1NC=CC=C1
OpenEye OEToolkits 2.0.4B1(C=CC=CN1)CC

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SMILES CANONICAL

CACTVS 3.385CCB1NC=CC=C1
OpenEye OEToolkits 2.0.4B1(C=CC=CN1)CC

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InChI

InChI 1.03InChI=1S/C6H10BN/c1-2-7-5-3-4-6-8-7/h3-6,8H,2H2,1H3

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InChIKey

InChI 1.03LWNVLMFFYVOFEQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-ethyl-1,2-dihydro-1,2-azaborinine
OpenEye OEToolkits 2.0.42-ethyl-1~{H}-1,2-azaborinine

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PDB entries

Showing all 2 items

PDB-5jws:
T4 Lysozyme L99A with 1-Hydro-2-ethyl-1,2-azaborine Bound

PDB-5jww:
T4 Lysozyme L99A/M102Q with 1-Hydro-2-ethyl-1,2-azaborine Bound

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