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- ChemComp-GMG: [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: GMG
NameName: [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid

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Chemical information

Composition
Formula: C25H18N2O2 / Number of atoms: 47 / Formula weight: 378.423 / Formal charge: 0
Others

3hdn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GMG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HDN
History
Create componentMay 14, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / PubChem_TPharma / ZINC / 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 10.04O=C(O)Cc5ccc(c2c1cc(cnc1nc2)c4cc3ccccc3cc4)cc5
CACTVS 3.341OC(=O)Cc1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccc5ccccc5c4
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)c3cc4c(c[nH]c4nc3)c5ccc(cc5)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cc1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccc5ccccc5c4
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)c3cc4c(c[nH]c4nc3)c5ccc(cc5)CC(=O)O

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InChI

InChI 1.03InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)

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InChIKey

InChI 1.03SWXKLXXVFMYMDP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid
OpenEye OEToolkits 1.5.02-[4-(5-naphthalen-2-yl-1H-pyrrolo[5,4-b]pyridin-3-yl)phenyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3hdn:
Crystal structure of serum and glucocorticoid-regulated kinase 1 in complex with compound 2

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