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- ChemComp-GZC: N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hydroxybenze... -

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Basic information

EntryDatabase: PDB chemical components / ID: GZC
NameName: N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hydroxybenzene-3,1-diyl)]}diguanidine

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Chemical information

Composition
Formula: C18H22N8O2 / Number of atoms: 50 / Formula weight: 382.42 / Formal charge: 0
Others

3aau

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GZC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AAU
History
Create componentDec 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

CACTVS 3.352NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1
OpenEye OEToolkits 1.7.0c1cc(c(cc1NC(=N)N)C=NCCN=Cc2cc(ccc2O)NC(=N)N)O

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SMILES CANONICAL

CACTVS 3.352NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1
OpenEye OEToolkits 1.7.0[H]/N=C(\Nc1cc(c(cc1)O)/C=N/CC/N=C/c2c(ccc(c2)N/C(=N/[H])/N)O)/N

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InChI

InChI 1.03InChI=1S/C18H22N8O2/c19-17(20)25-13-1-3-15(27)11(7-13)9-23-5-6-24-10-12-8-14(26-18(21)22)2-4-16(12)28/h1-4,7-10,27-28H,5-6H2,(H4,19,20,25)(H4,21,22,26)/b23-9+,24-10+

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InChIKey

InChI 1.03VDYARAMMHWMLLR-WDBPGAOMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.11-[3-[(E)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-phenyl]guanidine

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PDB entries

Showing all 1 items

PDB-3aau:
Bovine beta-trypsin bound to meta-diguanidino schiff base copper (II) chelate

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