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- ChemComp-AUS: (2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]he... -

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Basic information

EntryDatabase: PDB chemical components / ID: AUS
NameName: (2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide

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Chemical information

Composition
Formula: C14H18N2O2 / Number of atoms: 36 / Formula weight: 246.305 / Formal charge: 0
Others

7qel

Type: non-polymer / PDB classification: HETAIN / Three letter code: AUS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QEL
History
Create componentDec 6, 2021
Modify descriptorAug 22, 2022
Initial releaseDec 14, 2022
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]3CC34CCC4
OpenEye OEToolkits 2.0.7C1CCc2c(c(no2)NC(=O)C3CC34CCC4)C1

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1noc2CCCCc12)[C@@H]3CC34CCC4
OpenEye OEToolkits 2.0.7C1CCc2c(c(no2)NC(=O)[C@@H]3CC34CCC4)C1

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InChI

InChI 1.06InChI=1S/C14H18N2O2/c17-13(10-8-14(10)6-3-7-14)15-12-9-4-1-2-5-11(9)18-16-12/h10H,1-8H2,(H,15,16,17)/t10-/m0/s1

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InChIKey

InChI 1.06LRTIDDCMWUKSQP-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-7qel:
Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011247

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