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- ChemComp-EZK: [4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamo... -

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Basic information

EntryDatabase: PDB chemical components / ID: EZK
NameName: [4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium

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Chemical information

Composition
Formula: C19H22ClN7O / Number of atoms: 50 / Formula weight: 399.877 / Formal charge: 2
Others

6gim

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EZK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GIM
History
Create componentMay 10, 2018
Other modificationMay 14, 2018
Initial releaseAug 8, 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 3.385Clc1cc(NC(=O)c2ccc(cc2)[NH+]=C3NCCN3)ccc1[NH+]=C4NCCN4
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)[NH+]=C3NCCN3)[NH+]=C4NCCN4

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SMILES CANONICAL

CACTVS 3.385Clc1cc(NC(=O)c2ccc(cc2)[NH+]=C3NCCN3)ccc1[NH+]=C4NCCN4
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)[NH+]=C3NCCN3)[NH+]=C4NCCN4

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InChI

InChI 1.03InChI=1S/C19H20ClN7O/c20-15-11-14(5-6-16(15)27-19-23-9-10-24-19)25-17(28)12-1-3-13(4-2-12)26-18-21-7-8-22-18/h1-6,11H,7-10H2,(H,25,28)(H2,21,22,26)(H2,23,24,27)/p+2

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InChIKey

InChI 1.03RZRDBTPEIPCUHV-UHFFFAOYSA-P

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium

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PDB entries

Showing all 1 items

PDB-6gim:
Structure of the DNA duplex d(AAATTT)2 with [N-(3-chloro-4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)-4-((4,5-dihydro-1H-imidazol-2- yl)amino)benzamide] - (drug JNI18)

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