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- ChemComp-75O: 6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 75O
NameName: 6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carboxylic acid

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Chemical information

Composition
Formula: C17H16ClN3O3 / Number of atoms: 40 / Formula weight: 345.78 / Formal charge: 0
Others

5t5t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 75O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T5T
History
Create componentSep 1, 2016
Initial releaseMar 29, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01n2cc(c3cc(c1c(nc(cc1)N(C)C)OC)c(cc23)Cl)C(O)=O
CACTVS 3.385COc1nc(ccc1c2cc3c([nH]cc3C(O)=O)cc2Cl)N(C)C
OpenEye OEToolkits 2.0.5CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)[nH]cc3C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1nc(ccc1c2cc3c([nH]cc3C(O)=O)cc2Cl)N(C)C
OpenEye OEToolkits 2.0.5CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)[nH]cc3C(=O)O

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InChI

InChI 1.03InChI=1S/C17H16ClN3O3/c1-21(2)15-5-4-9(16(20-15)24-3)10-6-11-12(17(22)23)8-19-14(11)7-13(10)18/h4-8,19H,1-3H3,(H,22,23)

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InChIKey

InChI 1.03MJHBRTGGZYSCHJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carboxylic acid
OpenEye OEToolkits 2.0.56-chloranyl-5-[6-(dimethylamino)-2-methoxy-pyridin-3-yl]-1~{H}-indole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5t5t:
AMPK bound to allosteric activator

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