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3SD : Summary
Code ![](/pdbe/static/images/help.png)
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3SD
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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~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-aspartamide
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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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C32 H41 N5 O5
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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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575.698 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(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CC(=O)NCC(C)(C)C)c3noc(c3)C |
SMILES
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CACTVS |
3.370 |
Cc1onc(c1)C(=O)N[CH](CC(=O)NCC(C)(C)C)C(=O)N[CH](CCc2ccccc2)C(=O)NCc3ccc(C)cc3 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C |
Canonical SMILES
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CACTVS |
3.370 |
Cc1onc(c1)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccc(C)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H41N5O5/c1-21-11-13-24(14-12-21)19-33-29(39)25(16-15-23-9-7-6-8-10-23)35-30(40)26(18-28(38)34-20-32(3,4)5)36-31(41)27-17-22(2)42-37-27/h6-14,17,25-26H,15-16,18-20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)/t25-,26-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KVWOEKNSWWTEAJ-UIOOFZCWSA-N |
Has sub-components![](/pdbe/static/images/help.png) |
02J
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02L
,
02N
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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83 (42 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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2011-06-15
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Last modified at ![](/pdbe/static/images/help.png)
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2012-06-08
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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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