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JUD : Summary
Code ![](/pdbe/static/images/help.png)
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JUD
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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-[(4-O-{[4-(trifluoromethyl)phenyl]methyl}-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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C58 H104 F3 N O9
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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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1016.443 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 |
C1(OC(C(C(C1O)O)OCc2ccc(cc2)C(F)(F)F)CO)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(cc2)C(F)(F)F)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)C(F)(F)F)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](CO)[C@H](OCc2ccc(cc2)C(F)(F)F)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCc2ccc(cc2)C(F)(F)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C58H104F3NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(65)62-49(53(66)50(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-70-57-55(68)54(67)56(51(44-63)71-57)69-45-47-40-42-48(43-41-47)58(59,60)61/h40-43,49-51,53-57,63-64,66-68H,3-39,44-46H2,1-2H3,(H,62,65)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HWUZATREPHXBRD-VSVWWTSQSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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175 (71 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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2018-09-24
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-04
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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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