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- ChemComp-EQH: cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohe... -

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Basic information

EntryDatabase: PDB chemical components / ID: EQH
NameName: cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid

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Chemical information

Composition
Formula: C18H21N3O2S / Number of atoms: 45 / Formula weight: 343.443 / Formal charge: 0
Others

2xk6

Type: non-polymer / PDB classification: HETAIN / Three letter code: EQH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XK6
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)C4CCC(c3nc(c1sccc1C2CC2)cnc3N)CC4
CACTVS 3.352Nc1ncc(nc1[CH]2CC[CH](CC2)C(O)=O)c3sccc3C4CC4
OpenEye OEToolkits 1.6.1c1csc(c1C2CC2)c3cnc(c(n3)C4CCC(CC4)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncc(nc1[C@H]2CC[C@H](CC2)C(O)=O)c3sccc3C4CC4
OpenEye OEToolkits 1.6.1c1csc(c1C2CC2)c3cnc(c(n3)C4CCC(CC4)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C18H21N3O2S/c19-17-15(11-3-5-12(6-4-11)18(22)23)21-14(9-20-17)16-13(7-8-24-16)10-1-2-10/h7-12H,1-6H2,(H2,19,20)(H,22,23)/t11-,12+

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InChIKey

InChI 1.03UESQMXBXMMVHBA-TXEJJXNPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid
OpenEye OEToolkits 1.6.14-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2xk6:
Structure of Nek2 bound to aminopyrazine compound 36

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