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- ChemComp-T3M: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: T3M
NameName: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid

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Chemical information

Composition
Formula: C20H19N3O5 / Number of atoms: 47 / Formula weight: 381.382 / Formal charge: 0
Others

2xkd

Type: non-polymer / PDB classification: HETAIN / Three letter code: T3M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XKD
History
Create componentJul 7, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.6.1COc1cc(cc(c1OC)OC)c2cnc(c(n2)c3ccc(cc3)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.6.1COc1cc(cc(c1OC)OC)c2cnc(c(n2)c3ccc(cc3)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C20H19N3O5/c1-26-15-8-13(9-16(27-2)18(15)28-3)14-10-22-19(21)17(23-14)11-4-6-12(7-5-11)20(24)25/h4-10H,1-3H3,(H2,21,22)(H,24,25)

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InChIKey

InChI 1.03JOVBKEMPKRSFDQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid
OpenEye OEToolkits 1.6.14-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-2xkd:
Structure of Nek2 bound to aminopyrazine compound 12

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