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4RK : Summary
Code ![](/pdbe/static/images/help.png)
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4RK
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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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(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
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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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C25 H22 N8 O 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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482.56 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CCc1ccc(cc1)\N=C2\N(C(C(S2)=[C@H]c5cc(Nc3ccc(cc3)c4nnnn4)ncc5)=O)C |
SMILES
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CACTVS |
3.385 |
CCc1ccc(cc1)N=C2SC(=Cc3ccnc(Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccnc(c3)Nc4ccc(cc4)c5[nH]nnn5)S2)C |
Canonical SMILES
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CACTVS |
3.385 |
CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccnc(c3)Nc4ccc(cc4)c5[nH]nnn5)/S2)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WWPZBBQLQAEXGE-ZMSDRGEISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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57 (35 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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2015-05-15
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Last modified at ![](/pdbe/static/images/help.png)
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2016-07-15
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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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