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- ChemComp-5R1: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5R1
NameName: 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid

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Chemical information

Composition
Formula: C21H21N3O6 / Number of atoms: 51 / Formula weight: 411.408 / Formal charge: 0
Others

2xk8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5R1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XK8
History
Create componentJul 7, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)c1ccc(cc1OC)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(C(O)=O)c(OC)c3
OpenEye OEToolkits 1.6.1COc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N

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SMILES CANONICAL

CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(C(O)=O)c(OC)c3
OpenEye OEToolkits 1.6.1COc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N

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InChI

InChI 1.03InChI=1S/C21H21N3O6/c1-27-15-7-11(5-6-13(15)21(25)26)18-20(22)23-10-14(24-18)12-8-16(28-2)19(30-4)17(9-12)29-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)

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InChIKey

InChI 1.03QYMUPWSODGEMOO-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2xk8:
Structure of Nek2 bound to aminopyrazine compound 15

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