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

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Basic information

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

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Chemical information

Composition
Formula: C21H21N3O5 / Number of atoms: 50 / Formula weight: 395.409 / Formal charge: 0
Others

2xkc

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4VQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XKC
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(cc1C)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(c(C)c3)C(O)=O
OpenEye OEToolkits 1.6.1Cc1cc(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(C)c3)C(O)=O
OpenEye OEToolkits 1.6.1Cc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N

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InChI

InChI 1.03InChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)

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InChIKey

InChI 1.03AOAAZBKGFGSOFM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2xkc:
Structure of Nek2 bound to aminopyrazine compound 14

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