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JSK : Summary
Code ![](/pdbe/static/images/help.png)
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JSK
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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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(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
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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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C17 H25 N7 O4
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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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391.425 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 |
O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[CH]1O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1c2cn(nn2)CC3C(C(CN3)O)O)OCCOCCNN=N |
Canonical SMILES
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CACTVS |
3.385 |
O[C@@H]1CN[C@@H](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[C@@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
[H]/N=N/NCCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H25N7O4/c18-22-20-5-6-27-7-8-28-13-3-1-12(2-4-13)14-10-24(23-21-14)11-15-17(26)16(25)9-19-15/h1-4,10,15-17,19,25-26H,5-9,11H2,(H2,18,20)/t15-,16+,17-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WVTAXSQMBJVQAL-BBWFWOEESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (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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2019-03-22
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Last modified at ![](/pdbe/static/images/help.png)
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2019-06-28
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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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