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- ChemComp-NL1: 1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: NL1
NameName: 1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide

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Chemical information

Composition
Formula: C15H19N5O2 / Number of atoms: 41 / Formula weight: 301.344 / Formal charge: 0
Others

8apw

Type: non-polymer / PDB classification: HETAIN / Three letter code: NL1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8APW
History
Create componentAug 17, 2022
Initial releaseJun 14, 2023
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / ChEMBL / 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 3.385NC(=O)c1cnc2n(CC(=O)NC3CCNCC3)ccc2c1
OpenEye OEToolkits 2.0.7c1cn(c2c1cc(cn2)C(=O)N)CC(=O)NC3CCNCC3

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cnc2n(CC(=O)NC3CCNCC3)ccc2c1
OpenEye OEToolkits 2.0.7c1cn(c2c1cc(cn2)C(=O)N)CC(=O)NC3CCNCC3

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InChI

InChI 1.06InChI=1S/C15H19N5O2/c16-14(22)11-7-10-3-6-20(15(10)18-8-11)9-13(21)19-12-1-4-17-5-2-12/h3,6-8,12,17H,1-2,4-5,9H2,(H2,16,22)(H,19,21)

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InChIKey

InChI 1.06HSAVAVFDIYQNAY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8apw:
Crystal Structure of H. influenzae TrmD in complex with Compound 30

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