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4LX : Summary
Code ![](/pdbe/static/images/help.png)
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4LX
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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)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
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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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C50 H99 N O8 S
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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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874.388 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(C(C(O)C(CCCCCCCCCCCCCC)O)NC(=S)CCCCCCCCCCCCCCCCCCCCCCCCC)OC1OC(CO)C(O)C(C1O)O |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[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(=S)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C50H99NO8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)51-42(41-58-50-49(57)48(56)47(55)44(40-52)59-50)46(54)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-57H,3-41H2,1-2H3,(H,51,60)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MSKBSPRYFRAUPB-BYSUZVQFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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159 (60 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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2015-04-14
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Last modified at ![](/pdbe/static/images/help.png)
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2015-06-26
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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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