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- ChemComp-IGQ: (7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.... -

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Basic information

EntryDatabase: PDB chemical components / ID: IGQ
NameName: (7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

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Chemical information

Composition
Formula: C16H16N2O2 / Number of atoms: 36 / Formula weight: 268.31 / Formal charge: 0
Others

7z5r

Type: non-polymer / PDB classification: HETAIN / Three letter code: IGQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z5R
History
Create componentMar 18, 2022
Modify descriptorAug 22, 2022
Initial releaseMar 22, 2023
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(Nc1noc2CCCCc12)[CH]3Cc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC2C(=O)Nc3c4c(on3)CCCC4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1noc2CCCCc12)[C@@H]3Cc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@H]2C(=O)Nc3c4c(on3)CCCC4

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InChI

InChI 1.06InChI=1S/C16H16N2O2/c19-16(13-9-10-5-1-2-6-11(10)13)17-15-12-7-3-4-8-14(12)20-18-15/h1-2,5-6,13H,3-4,7-9H2,(H,17,18,19)/t13-/m1/s1

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InChIKey

InChI 1.06TVCMRADHQQGKOS-CYBMUJFWSA-N

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PDB entries

Showing all 1 items

PDB-7z5r:
Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH012035

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