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- ChemComp-K8Q: 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-io... -

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Basic information

EntryDatabase: PDB chemical components / ID: K8Q
NameName: 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide

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Chemical information

Composition
Formula: C19H18BrIN4O2 / Number of atoms: 45 / Formula weight: 541.18 / Formal charge: 0
Others

6rlw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K8Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RLW
History
Create componentMay 3, 2019
Initial releaseJul 22, 2020
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 3.385Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I

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SMILES CANONICAL

CACTVS 3.385Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I

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InChI

InChI 1.03InChI=1S/C19H18BrIN4O2/c20-15-2-1-3-16-17(15)23-19(27)25(16)14-8-10-24(11-9-14)18(26)22-13-6-4-12(21)5-7-13/h1-7,14H,8-11H2,(H,22,26)(H,23,27)

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InChIKey

InChI 1.03FZLKVWWPFOLPKF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rlw:
Structure of the human 8-oxoguanine DNA Glycosylase hOGG1 in complex with inhibitor TH5487

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