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- ChemComp-0F5: (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0F5
NameName: (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

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Chemical information

Composition
Formula: C20H21N5O2S / Number of atoms: 49 / Formula weight: 395.478 / Formal charge: 0
Others

3vbq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0F5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VBQ
History
Create componentJan 4, 2012
Modify formulaJan 4, 2012
Modify formulaFeb 12, 2020
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

CACTVS 3.385N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=C4SC(=O)NC4=O)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)C=C4C(=O)NC(=O)S4

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SMILES CANONICAL

CACTVS 3.385N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3cccc(/C=C/4SC(=O)NC/4=O)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)/C=C\4/C(=O)NC(=O)S4

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InChI

InChI 1.03InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15-

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InChIKey

InChI 1.03UKPXIONZHWFMAU-MDYDWWASSA-N

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PDB entries

Showing all 1 items

PDB-3vbq:
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design

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