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0F5 : Summary
Code ![](/pdbe/static/images/help.png)
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0F5
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C20 H21 N5 O2 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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395.478 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=C4SC(=O)NC4=O)c3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)C=C4C(=O)NC(=O)S4 |
Canonical SMILES
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CACTVS |
3.385 |
N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3cccc(/C=C/4SC(=O)NC/4=O)c3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)/C=C\4/C(=O)NC(=O)S4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=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- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UKPXIONZHWFMAU-MDYDWWASSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (28 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2012-01-04
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-12
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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