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B1K : Summary
Code ![](/pdbe/static/images/help.png)
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B1K
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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~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
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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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C15 H19 N3 O6
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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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337.328 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 |
COc1ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1)c2[nH]nc(n2)C3C(C(C(C(O3)CO)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1)c2[nH]nc(n2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H19N3O6/c1-23-8-4-2-7(3-5-8)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)24-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YPWXLHANNFWVLG-UJPOAAIJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (24 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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2017-09-05
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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