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- ChemComp-6XV: 4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihydro-1H-imi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XV
NameName: 4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzamide dihydrochloride

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Chemical information

Composition
Formula: C19H21N7O / Number of atoms: 48 / Formula weight: 363.416 / Formal charge: 0
Others

5lit

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LIT
History
Create componentJul 15, 2016
Modify nameOct 7, 2016
Initial releaseJun 14, 2017
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 3.385O=C(Nc1ccc(cc1)N=C2NCCN2)c3ccc(cc3)N=C4NCCN4
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)Nc2ccc(cc2)N=C3NCCN3)N=C4NCCN4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1ccc(cc1)N=C2NCCN2)c3ccc(cc3)N=C4NCCN4
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)Nc2ccc(cc2)N=C3NCCN3)N=C4NCCN4

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InChI

InChI 1.03InChI=1S/C19H21N7O/c27-17(13-1-3-15(4-2-13)25-18-20-9-10-21-18)24-14-5-7-16(8-6-14)26-19-22-11-12-23-19/h1-8H,9-12H2,(H,24,27)(H2,20,21,25)(H2,22,23,26)

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InChIKey

InChI 1.03LDJIXMMIBFEFIF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(imidazolidin-2-ylideneamino)-~{N}-[4-(imidazolidin-2-ylideneamino)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-5lit:
Structure of the DNA duplex d(AAATTT)2 with the potential antiparasitic drug 6XV at 1.25 A resolution

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