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- ChemComp-NLL: 1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: NLL
NameName: 1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide

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Chemical information

Composition
Formula: C16H16N4O / Number of atoms: 37 / Formula weight: 280.324 / Formal charge: 0
Others

8apv

Type: non-polymer / PDB classification: HETAIN / Three letter code: NLL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8APV
History
Create componentAug 17, 2022
Initial releaseJun 14, 2023
Modify descriptorSep 23, 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 3.385NCc1ccc(Cn2ccc3cc(cnc23)C(N)=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CN)Cn2ccc3c2ncc(c3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(Cn2ccc3cc(cnc23)C(N)=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CN)Cn2ccc3c2ncc(c3)C(=O)N

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InChI

InChI 1.06InChI=1S/C16H16N4O/c17-8-11-1-3-12(4-2-11)10-20-6-5-13-7-14(15(18)21)9-19-16(13)20/h1-7,9H,8,10,17H2,(H2,18,21)

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InChIKey

InChI 1.06MIOHMKDSCXKJEP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8apv:
Crystal Structure of H. influenzae TrmD in complex with Compound 27

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