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- ChemComp-6EN: 3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6EN
NameName: 3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C14H12N4O2 / Number of atoms: 32 / Formula weight: 268.271 / Formal charge: 0
Others

5ivv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6EN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IVV
History
Create componentMar 23, 2016
Initial releaseJul 27, 2016
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

ACDLabs 12.01c13ncccc1c(Nc2c(C(O)=O)ccnc2)cn3C
CACTVS 3.385Cn1cc(Nc2cnccc2C(O)=O)c3cccnc13
OpenEye OEToolkits 2.0.4Cn1cc(c2c1nccc2)Nc3cnccc3C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cn1cc(Nc2cnccc2C(O)=O)c3cccnc13
OpenEye OEToolkits 2.0.4Cn1cc(c2c1nccc2)Nc3cnccc3C(=O)O

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InChI

InChI 1.03InChI=1S/C14H12N4O2/c1-18-8-12(9-3-2-5-16-13(9)18)17-11-7-15-6-4-10(11)14(19)20/h2-8,17H,1H3,(H,19,20)

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InChIKey

InChI 1.03RBGNHCYGFBRIRO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.43-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5ivv:
Linked KDM5A Jmj Domain Bound to the Inhibitor N12 [3-((1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino)isonicotinic acid]

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