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ELF : Summary
Code ![](/pdbe/static/images/help.png)
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ELF
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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-azanyl-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propanal
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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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C8 H14 N2 O2
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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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170.209 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
N[CH](C[CH]1CCCNC1=O)C=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C1CC(C(=O)NC1)CC(C=O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](C[C@@H]1CCCNC1=O)C=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C1C[C@H](C(=O)NC1)C[C@@H](C=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H14N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h5-7H,1-4,9H2,(H,10,12)/t6-,7-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KTJNEPKTWSUXNN-BQBZGAKWSA-N |
Is part of ![](/pdbe/static/images/help.png) |
EOC
, H60
, H6L
, H6F
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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26 (12 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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2020-01-14
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-22
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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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