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- ChemComp-ELB: 4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodo... -

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Basic information

EntryDatabase: PDB chemical components / ID: ELB
NameName: 4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide
Synonyms: TH5675

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Chemical information

Composition
Formula: C19H20IN5O2 / Number of atoms: 47 / Formula weight: 477.299 / Formal charge: 0
Others

6g3y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ELB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G3Y
History
Create componentMar 26, 2018
Initial releaseNov 28, 2018
Modify synonymsJun 5, 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

CACTVS 3.385Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)N(C(=O)N2)C3CCN(CC3)C(=O)Nc4ccc(cc4)I)N

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SMILES CANONICAL

CACTVS 3.385Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)N(C(=O)N2)C3CCN(CC3)C(=O)Nc4ccc(cc4)I)N

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InChI

InChI 1.03InChI=1S/C19H20IN5O2/c20-12-4-6-13(7-5-12)22-18(26)24-10-8-14(9-11-24)25-16-3-1-2-15(21)17(16)23-19(25)27/h1-7,14H,8-11,21H2,(H,22,26)(H,23,27)

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InChIKey

InChI 1.03MCANHWLZFZFTAQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6g3y:
Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH5675

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