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- ChemComp-67V: methyl 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole-3-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: 67V
NameName: methyl 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole-3-carboxylate

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Chemical information

Composition
Formula: C17H16N2O2 / Number of atoms: 37 / Formula weight: 280.321 / Formal charge: 0
Others

7vbv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 67V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VBV
History
Create componentSep 10, 2021
Initial releaseFeb 16, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COC(=O)c1cc2c([nH]c3c(cccc23)C4CC4)nc1C
OpenEye OEToolkits 2.0.7Cc1c(cc2c3cccc(c3[nH]c2n1)C4CC4)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cc2c([nH]c3c(cccc23)C4CC4)nc1C
OpenEye OEToolkits 2.0.7Cc1c(cc2c3cccc(c3[nH]c2n1)C4CC4)C(=O)OC

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InChI

InChI 1.03InChI=1S/C17H16N2O2/c1-9-13(17(20)21-2)8-14-12-5-3-4-11(10-6-7-10)15(12)19-16(14)18-9/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)

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InChIKey

InChI 1.03PMYXVYACIJANSL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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