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0PP : Summary
Code ![](/pdbe/static/images/help.png)
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0PP
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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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(2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide
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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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C37 H51 N5 O6
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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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661.831 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 |
O=C(NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C |
SMILES
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CACTVS |
3.370 |
CCC(CC)NC(=O)C[CH](C(=O)NC[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccc3ccccc3n2)[CH](C)O)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CCC(CC)NC(=O)CC(C(=O)NCC(C(Cc1ccccc1)NC(=O)C(C(C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C |
Canonical SMILES
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CACTVS |
3.370 |
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)[C@@H](C)O)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23-,27+,30+,31-,33+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LUQGXGNLGWQNMB-BJPNTFJISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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99 (48 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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2008-11-07
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Last modified at ![](/pdbe/static/images/help.png)
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2011-07-13
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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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