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R31 : Summary
Code ![](/pdbe/static/images/help.png)
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R31
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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,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide
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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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C28 H47 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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549.703 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(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN2CC(=O)N(c1ccccc1OCCCOC)CC2 |
SMILES
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CACTVS |
3.370 |
COCCCOc1ccccc1N2CCN(C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)C(CC(C(CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O)C(=O)NCC(C)(C)C(=O)N |
Canonical SMILES
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CACTVS |
3.370 |
COCCCOc1ccccc1N2CCN(C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)[C@H](C[C@@H]([C@H](CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O)C(=O)NCC(C)(C)C(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H47N5O6/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36)/t20-,21-,23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FOAHAYKWNMPVJI-FUDKSRODSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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86 (39 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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2012-05-30
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Last modified at ![](/pdbe/static/images/help.png)
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2012-07-20
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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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