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- ChemComp-CGQ: 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: CGQ
NameName: 3-[C-[N'-(3-carbamimidoyl-benzylidenium)-hydrazino]-[[aminomethylidene]aminium]-iminomethyl]-benzamidinium
Synonyms: CGP40215A; BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] CARBONIMIDIC DIHYDRAZIDE

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Chemical information

Composition
Formula: C17H22N9 / Number of atoms: 48 / Formula weight: 352.417 / Formal charge: 3
Others

1m6f

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: CGQ / Model coordinates PDB-ID: 1M6F
History
Create componentJul 30, 2002
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / PubChem / 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 10.04N(\[NH+]=C(/N)N/N=C/c1cccc(C(=[NH2+])\N)c1)=C/c2cccc(\C(=[NH2+])N)c2
CACTVS 3.341NC(=[NH2+])c1cccc(C=NNC(N)=[NH+]N=Cc2cccc(c2)C(N)=[NH2+])c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=[NH2+])N)C=NNC(=[NH+]N=Cc2cccc(c2)C(=[NH2+])N)N

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1cccc(\C=N\NC(N)=[NH+]\N=C\c2cccc(c2)C(N)=[NH2+])c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=[NH2+])N)\C=N\N/C(=[NH+]/N=C/c2cccc(c2)C(=[NH2+])N)/N

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InChI

InChI 1.03InChI=1S/C17H19N9/c18-15(19)13-5-1-3-11(7-13)9-23-25-17(22)26-24-10-12-4-2-6-14(8-12)16(20)21/h1-10H,(H3,18,19)(H3,20,21)(H3,22,25,26)/p+3/b23-9+,24-10+

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InChIKey

InChI 1.03NSHBIZYDZBQOQB-WDBPGAOMSA-Q

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SYSTEMATIC NAME

ACDLabs 10.04(1E,2E)-1-{amino[(2E)-2-({3-[amino(iminio)methyl]phenyl}methylidene)hydrazino]methylidene}-2-({3-[amino(iminio)methyl]phenyl}methylidene)diazanium
OpenEye OEToolkits 1.5.0[amino-[3-[(E)-[[(E)-amino-[[3-(amino-azaniumylidene-methyl)phenyl]methylideneamino]azaniumylidene-methyl]hydrazinylidene]methyl]phenyl]methylidene]azanium

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PDB entries

Showing all 3 items

PDB-1m6f:
Strong Binding in the DNA Minor Groove by an Aromatic Diamidine With a Shape That Does Not Match the Curvature of the Groove

PDB-2g0e:
Structure of QacR Multidrug Transcriptional Regulator Bound to Trivalent and Bivalent Diamidine Drugs

PDB-5tvf:
Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer in complex with inhibitor CGP 40215

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