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- ChemComp-IUX: ~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine... -

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Basic information

EntryDatabase: PDB chemical components / ID: IUX
NameName: ~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C14H17N3O / Number of atoms: 35 / Formula weight: 243.304 / Formal charge: 0
Others

7zg3

Type: non-polymer / PDB classification: HETAIN / Three letter code: IUX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZG3
History
Create componentApr 13, 2022
Modify descriptorAug 22, 2022
Initial releaseAug 16, 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 3.385CC1(C)C[C]1(C)NC(=O)c2cc3cccn3cn2
OpenEye OEToolkits 2.0.7CC1(CC1(C)NC(=O)c2cc3cccn3cn2)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)C[C@]1(C)NC(=O)c2cc3cccn3cn2
OpenEye OEToolkits 2.0.7C[C@@]1(CC1(C)C)NC(=O)c2cc3cccn3cn2

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InChI

InChI 1.06InChI=1S/C14H17N3O/c1-13(2)8-14(13,3)16-12(18)11-7-10-5-4-6-17(10)9-15-11/h4-7,9H,8H2,1-3H3,(H,16,18)/t14-/m0/s1

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InChIKey

InChI 1.06AMNHFJHFCQKFMV-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-7zg3:
Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011228

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