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0GR : Summary
Code 
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0GR
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One-letter code 
|
X
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Molecule name 
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N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan
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Systematic names 
|
|
Formula 
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C22 H25 N3 O5
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Formal charge 
|
0
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Molecular weight 
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411.451 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)c3occc3 |
SMILES
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CACTVS |
3.370 |
CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3 |
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IUPAC InChI  | InChI=1S/C22H25N3O5/c1-13(2)10-17(24-21(27)19-8-5-9-30-19)20(26)25-18(22(28)29)11-14-12-23-16-7-4-3-6-15(14)16/h3-9,12-13,17-18,23H,10-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18-/m0/s1 |
IUPAC InChI key  | ULCATSBNAQXWKO-ROUUACIJSA-N |
Has sub-components |
FOA
,
LEU
,
TRP
|
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wwPDB Information |
Atom count 
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55 (30 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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peptide-like
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2008-09-14
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Last modified at 
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2011-07-13
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Status 
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Released
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Obsoleted 
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Not Assigned
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