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- ChemComp-N1K: N-(1-methyl-1,2,3,4-tetrazol-5-yl)-1-pentyl-pyrrolo[2,3-b]pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: N1K
NameName: N-(1-methyl-1,2,3,4-tetrazol-5-yl)-1-pentyl-pyrrolo[2,3-b]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C15H19N7O / Number of atoms: 42 / Formula weight: 313.358 / Formal charge: 0
Others

8h6b

Type: non-polymer / PDB classification: HETAIN / Three letter code: N1K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H6B
History
Create componentJan 6, 2023
Initial releaseOct 18, 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 3.385CCCCCn1ccc2c(ccnc12)C(=O)Nc3nnnn3C
OpenEye OEToolkits 2.0.7CCCCCn1ccc2c1nccc2C(=O)Nc3nnnn3C

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SMILES CANONICAL

CACTVS 3.385CCCCCn1ccc2c(ccnc12)C(=O)Nc3nnnn3C
OpenEye OEToolkits 2.0.7CCCCCn1ccc2c1nccc2C(=O)Nc3nnnn3C

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InChI

InChI 1.06InChI=1S/C15H19N7O/c1-3-4-5-9-22-10-7-11-12(6-8-16-13(11)22)14(23)17-15-18-19-20-21(15)2/h6-8,10H,3-5,9H2,1-2H3,(H,17,18,20,23)

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InChIKey

InChI 1.06RKQQAUKWARWVAN-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8h6b:
Crystal structure of AtHPPD complexed with YH20702

PDB-8wi6:
Crystal structure of AtHPPD-ZSM824 complex

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