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G55 : Summary
Code ![](/pdbe/static/images/help.png)
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G55
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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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(5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
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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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C27 H38 N2 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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550.664 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 |
10.04 |
O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COCOCC2)Cc3ccccc3 |
SMILES
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CACTVS |
3.341 |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOCOC3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)OC |
Canonical SMILES
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CACTVS |
3.341 |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CCOCOC3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25+,26-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LEJNWIFUYPPOMU-DMTNHVFBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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76 (38 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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2008-07-02
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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