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- ChemComp-D86: [azanyl(piperidin-1-yl)methylidene]azanium -

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Basic information

EntryDatabase: PDB chemical components / ID: D86
NameName: [azanyl(piperidin-1-yl)methylidene]azanium

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Chemical information

Composition
Formula: C6H14N3 / Number of atoms: 23 / Formula weight: 128.195 / Formal charge: 1
Others

5mos

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D86 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MOS
History
Create componentDec 22, 2016
Initial releaseFeb 28, 2018
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 3.385NC(=[NH2+])N1CCCCC1
OpenEye OEToolkits 2.0.6C1CCN(CC1)C(=[NH2+])N

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SMILES CANONICAL

CACTVS 3.385NC(=[NH2+])N1CCCCC1
OpenEye OEToolkits 2.0.6C1CCN(CC1)C(=[NH2+])N

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InChI

InChI 1.03InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)/p+1

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InChIKey

InChI 1.03QUUYRYYUKNNNNS-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[azanyl(piperidin-1-yl)methylidene]azanium

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PDB entries

Showing all 4 items

PDB-5mo2:
Neutron structure of cationic trypsin in complex with N-amidinopiperidine

PDB-5mos:
Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine

PDB-6yis:
Trypsin inhibitor in complex with bovine trypsin

PDB-6yiv:
Trypsin inhibitor in complex with bovine trypsin

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