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- ChemComp-PL0: 1-phenylguanidine -

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Basic information

EntryDatabase: PDB chemical components / ID: PL0
NameName: 1-phenylguanidine

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Chemical information

Composition
Formula: C7H9N3 / Number of atoms: 19 / Formula weight: 135.166 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PL0 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJun 26, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / 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 10.04[N@H]=C(Nc1ccccc1)N
CACTVS 3.341NC(=N)Nc1ccccc1
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1ccccc1

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SMILES CANONICAL

CACTVS 3.341NC(=N)Nc1ccccc1
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1ccccc1

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InChI

InChI 1.03InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)

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InChIKey

InChI 1.03QRJZGVVKGFIGLI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-phenylguanidine
OpenEye OEToolkits 1.5.01-phenylguanidine

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PDB entries

Showing all 3 items

PDB-2o8w:
Crystal Structure and Binding Epitopes of Urokinase-type Plasminogen Activator (C122A/N145Q/S195A) in complex with Inhibitors

PDB-4x1r:
The crystal structure of mupain-1-12 in complex with murinised human uPA at pH7.4

PDB-6wk8:
Crystal structure of Gdx-Clo from Small Multidrug Resistance family of transporters in complex with phenylguanidinium

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