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II1 : Summary
Code ![](/pdbe/static/images/help.png)
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II1
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One-letter code ![](/pdbe/static/images/help.png)
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D
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Molecule name ![](/pdbe/static/images/help.png)
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Aspergillomarasmine A
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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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C10 H17 N3 O8
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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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307.257 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 |
NC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O |
SMILES
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CACTVS |
3.385 |
N[CH](CN[CH](CN[CH](CC(O)=O)C(O)=O)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C(C(C(=O)O)NCC(C(=O)O)NCC(C(=O)O)N)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](CN[C@@H](CN[C@@H](CC(O)=O)C(O)=O)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C([C@@H](C(=O)O)NC[C@@H](C(=O)O)NC[C@@H](C(=O)O)N)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XFTWUNOVBCHBJR-ZLUOBGJFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (21 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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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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ASP
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Defined at ![](/pdbe/static/images/help.png)
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2023-05-04
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Last modified at ![](/pdbe/static/images/help.png)
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2024-04-05
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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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