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WQZ : Summary
Code ![](/pdbe/static/images/help.png)
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WQZ
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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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(3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile
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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 H29 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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467.514 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 |
OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1cc(cc(C#N)c1)C1=COCCO1 |
SMILES
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CACTVS |
3.385 |
OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)CN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H29N3O6/c26-10-18-7-19(23-15-33-4-5-34-23)9-20(8-18)27-11-16-2-1-3-17(6-16)12-28-13-22(30)25(32)24(31)21(28)14-29/h1-3,6-9,15,21-22,24-25,27,29-32H,4-5,11-14H2/t21-,22+,24-,25-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WVBGDIPNZUPYGG-PEISPCAHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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63 (34 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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2022-10-14
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Last modified at ![](/pdbe/static/images/help.png)
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2023-02-17
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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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