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48G : Summary
Code ![](/pdbe/static/images/help.png)
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48G
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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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N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
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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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C61 H106 N2 O10
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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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1027.502 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 |
O=C(OCC1OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C1O)Nc3c2ccccc2ccc3 |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)Nc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)Nc2cccc3c2cccc3)O)O)O)C(C(CCCCCCCCCCCCCC)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)Nc2cccc3c2cccc3)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C61H106N2O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(65)62-52(56(66)53(64)45-36-34-32-30-28-16-14-12-10-8-6-4-2)47-71-60-59(69)58(68)57(67)54(73-60)48-72-61(70)63-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,64,66-69H,3-37,45-48H2,1-2H3,(H,62,65)(H,63,70)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FWXGYYGDUQYCLV-DBQLOCGYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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179 (73 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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2015-02-12
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Last modified at ![](/pdbe/static/images/help.png)
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2015-05-29
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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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