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2Z4 : Summary
Code ![](/pdbe/static/images/help.png)
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2Z4
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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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benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]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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C46 H59 N5 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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825.989 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=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NCc3ccc(OC)cc3)C(=O)NC(C(=O)NCc4ccc(OC)cc4O)C(C)C)C(C)(C)C |
SMILES
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CACTVS |
3.341 |
COc1ccc(CN[CH]([CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[CH](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)C(C(=O)NCc1ccc(cc1O)OC)NC(=O)C(C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc(cc4)OC |
Canonical SMILES
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CACTVS |
3.341 |
COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)[C@@H](C(=O)NCc1ccc(cc1O)OC)NC(=O)[C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc(cc4)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C46H59N5O9/c1-29(2)38(42(54)48-27-33-20-23-35(59-7)25-37(33)52)50-43(55)39(47-26-31-18-21-34(58-6)22-19-31)40(53)36(24-30-14-10-8-11-15-30)49-44(56)41(46(3,4)5)51-45(57)60-28-32-16-12-9-13-17-32/h8-23,25,29,36,38-41,47,52-53H,24,26-28H2,1-7H3,(H,48,54)(H,49,56)(H,50,55)(H,51,57)/t36-,38-,39+,40+,41+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YRESVHUBNCFVEW-FSYSLULESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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119 (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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peptide-like
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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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2008-08-28
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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