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- ChemComp-6I4: 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole -

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Basic information

EntryDatabase: PDB chemical components / ID: 6I4
NameName: 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole

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Chemical information

Composition
Formula: C15H14N2 / Number of atoms: 31 / Formula weight: 222.285 / Formal charge: 0
Others

7vbu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6I4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VBU
History
Create componentSep 13, 2021
Initial releaseFeb 16, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Cc1ccc2c([nH]c3c(cccc23)C4CC4)n1
OpenEye OEToolkits 2.0.7Cc1ccc2c3cccc(c3[nH]c2n1)C4CC4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2c([nH]c3c(cccc23)C4CC4)n1
OpenEye OEToolkits 2.0.7Cc1ccc2c3cccc(c3[nH]c2n1)C4CC4

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InChI

InChI 1.03InChI=1S/C15H14N2/c1-9-5-8-13-12-4-2-3-11(10-6-7-10)14(12)17-15(13)16-9/h2-5,8,10H,6-7H2,1H3,(H,16,17)

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InChIKey

InChI 1.03QMVQHFCXSBAHPD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7vbu:
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5

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