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D0J : Summary
Code ![](/pdbe/static/images/help.png)
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D0J
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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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(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-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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C19 H36 N4 O5
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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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400.513 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 |
C(N1CC(C(O)C(O)C1CO)O)CCCCCCCCn2cc(COC)nn2 |
SMILES
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CACTVS |
3.385 |
COCc1cn(CCCCCCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COCc1cn(nn1)CCCCCCCCCN2CC(C(C(C2CO)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
COCc1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COCc1cn(nn1)CCCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H36N4O5/c1-28-14-15-11-23(21-20-15)10-8-6-4-2-3-5-7-9-22-12-17(25)19(27)18(26)16(22)13-24/h11,16-19,24-27H,2-10,12-14H2,1H3/t16-,17+,18-,19-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XGVWMUFCIMYWGD-FCGDIQPGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (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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2017-10-11
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Last modified at ![](/pdbe/static/images/help.png)
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2018-09-21
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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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